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Sample records for csub 3hsub 3cl

  1. Radiative forcing calculations for CH3Cl

    International Nuclear Information System (INIS)

    Grossman, A.S.; Grant, K.E.; Wuebbles, D.J.

    1994-06-01

    Methyl chloride, CH 3 Cl, is the major natural source of chlorine to the stratosphere. The production of CH 3 Cl is dominated by biological sources from the oceans and biomass burning. Production has a seasonal cycle which couples with the short lifetime of tropospheric CH 3 Cl to produce nonuniform global mixing. As an absorber of infrared radiation, CH 3 Cl is of interest for its potential affect on the tropospheric energy balance as well as for its chemical interactions. In this study, we estimate the radiative forcing and global warming potential (GWP) of CH 3 Cl. Our calculations use an infrared radiative transfer model based on the correlated k-distribution algorithm for band absorption. Global and annual average vertical profiles of temperature and trace gas concentration were assumed. The effects of clouds are modeled using three layers of global and annual average cloud optical properties. A radiative forcing value of 0.0053 W/m 2 ppbv was obtained for CH 3 Cl and is approximately linear in the background abundance. This value is about 2 percent of the forcing of CFC-11 and about 300 times the forcing of CO 2 , on a per molecule basis. The radiative forcing calculation for CH 3 Cl is used to estimate the global warming potential (GWP) of CH 3 Cl. The results give GWPs for CH 3 Cl of the order of 25 at a time of 20 years(CO 2 = 1). This result indicates that CH 3 Cl has the potential to be a major greenhouse gas if significant human related emissions were introduced into the atmosphere

  2. Kinetic isotope effects in the gas phase reactions of OH and Cl with CH3Cl, CD3Cl, and 13CH3Cl

    Directory of Open Access Journals (Sweden)

    A. A. Gola

    2005-01-01

    Full Text Available The kinetic isotope effects in the reactions of CH3Cl, 13CH3Cl and CD3Cl with OH radicals and Cl atoms were studied in relative rate experiments at 298±2 K and 1013±10 mbar. The reactions were carried out in a smog chamber using long path FTIR detection and the spectroscopic data analyzed employing a non-linear least squares spectral fitting method using measured high-resolution infrared spectra as well as absorption cross sections from the HITRAN database. The reaction rates of 13CH3Cl and CD3Cl with OH and Cl were determined relative to CH3Cl as: kOH+CH3ClkOH+CH3Cl/kOH+13CH3Cl}kOH+13CH3Cl=1.059±0.008, kOH+CH3ClkOH+CH3Cl/kOH+CD3ClkOH+CD3Cl=3.9±0.4, kCl+CH3ClkCl+CH3Cl/kCl+13CH3ClkCl+13CH3Cl =1.070±0.010 and kCl+CH3ClkCl+CH3Cl/kCl+CD3ClkCl+CD3Cl=4.91±0.07. The uncertainties given are 2σ from the statistical analyses and do not include possible systematic errors. The unexpectedly large 13C kinetic isotope effect in the OH reaction of CH3Cl has important implications for the global emission inventory of CH3Cl.

  3. Fullerene C[sub 60

    Energy Technology Data Exchange (ETDEWEB)

    Koruga, D; Hameroff, S; Sundareshan, M [Univ. of Arizona, Tucson, AZ (United States); Withers, J; Loutfy, R [MER Corp., Tucson, AZ (United States)

    1993-01-01

    This book, one of the first to be published in the exciting field of fullerenes, includes a short history of scientific discovery, as well as one possible answer to the question: for what purposes can C[sub 60] be utilized. The book opens with a review of the life of Buckminster Fuller. Modern history of fivefold symmetry and the icosahedron began between 1984 and 1985, when Shechtman and his research team opened a new branch in crystallography (fivefold symmetry) and when the Kroto/Smalley research team discovered the C[sub 60] molecule (truncated icosahedron). Production of solid C[sub 60] by the Huffman/Kraeschner research team in 1990 provided a new stimulus for research by producing C[sub 60] in macroscopic amounts for use by the scientific and technological community. This achievement led to developments such as Koruga's August 1992 creation of the dimer C[sub 116] using scanning tunneling engineering and Loutfy's hydrogenation of C[sub 60] and construction of the first Ni/C[sub 60] rechargeable batteries in December 1992. New inventions based on C[sub 60] will continue to be forthcoming, particularly in the areas of superconductivity, quantum devices, and molecular electronic devices. Discovery of the C[sub 60] molecule (Kroto/Smalley), production of solid C[sub 60] (Huffman/Kraeschmer) and technological inventions such as C[sub 116] (Koruga) have been chance discoveries. A short history of these discoveries is detailed in the book along with the results of the authors' Fullerene research efforts, including atomic resolution images of Fullerene C[sub 60], Ni/C[sub 60] batteries, nanotechnology of C[sub 60], comparison of C[sub 60] with biological systems, and others. As Fullerene C[sub 60] will require control engineering, an overview of control systems, in particular, general and optimal control of the Schroedinger equation, is contained. Some experimental and theoretical work of other researchers are also presented. 140 figs., 4 tabs., 342 refs.

  4. Electronic structure and static dipole polarizability of C{sub 60}-C{sub 240}

    Energy Technology Data Exchange (ETDEWEB)

    Zope, Rajendra R [Department of Physics, University of Texas at El Paso, El Paso, TX 79958 (United States)

    2008-04-28

    The electronic structure of C{sub 60}-C{sub 240} and its first-order response to a static electric field is studied by an all-electron density functional theory calculation using large polarized Gaussian basis sets. Our results show that the outer C{sub 240} shell almost completely shields the inner C{sub 60} as inferred from the practically identical values of dipole polarizability of the C{sub 60}-C{sub 240} onion (449 A{sup 3}) and that of the isolated C{sub 240} fullerene (441 A{sup 3}). The C{sub 60}-C{sub 240} is thus a near-perfect Faraday cage.

  5. Electron radiation defects in TaCsub(1-x) and TiCsub(0.97)

    International Nuclear Information System (INIS)

    Morillo, J.; Novion, C.H. de; Dural, J.

    1981-08-01

    The electrical resistivity changes of TaCsub(0.99) and TaCsub(0.80) have been measured at 21 K during irradiation with electrons of incident energies ranging from 2.5 to 0.25 MeV: a non-zero production rate is observed, even at the lowest energies. The recovery of defects was followed up to 400 K for TaCsub(0.99) and TiCsub(0.97) irradiated with 2.25 MeV electrons and up to 160 K for TaCsub(0.80) irradiated with 0.75 MeV electrons. The results are compared to fast neutron radiation damage data. For TiCsub(0.97) and TaCsub(0.99), the contributions of the different defects to the production rates and recovery spectra are tentatively separated, and a rough estimate of Frenkel pair resistivities is given

  6. Fractalkine (CX3CL1, a new factor protecting β-cells against TNFα

    Directory of Open Access Journals (Sweden)

    Sabine Rutti

    2014-10-01

    Conclusions: We demonstrate for the first time that human islets express and secrete CX3CL1 and CX3CL1 impacts them by decreasing glucagon secretion without affecting insulin secretion. Moreover, CX3CL1 decreases basal apoptosis of human β-cells. We further demonstrate that CX3CL1 protects β-cells from the adverse effects of TNFα on their function by restoring the expression and phosphorylation of key proteins of the insulin secretion pathway.

  7. Discrepancy between Clambda and Csub(E)

    International Nuclear Information System (INIS)

    Williams, P.C.

    1977-01-01

    The conversion factors Clambda and Csub(E) are used in relating ionization chamber readings (M) to absorbed dose in water for measurements made in phantoms irradiated with photons of quality lambda and electrons of mean energy - E respectively. New calculations of Clambda (Nahum, A.E., and Greening, J.R., 1976, Phys. Med. Biol., vol.21, 862) have yielded values which differ by up to 5% from those quoted by ICRU (ICRU, 1969, Report 14, ICRU Publications, P.O. Box 30165, Washington, DC 20014). Nahum and Greening have also pointed out that the recommended values of Clambda and Csub(E) for radiations of approximately the same primary electron energy should be the same, but differ by approximately 4%. Alternative explanations are offered for these discrepancies. If the ICRU values are corrected for the perturbation of the electron flux in the phantom by the introduction of a cavity, the ionization chamber, into the phantom, then the resulting values are in good agreement with those quoted by Nahum and Greening. The discrepancy between Clambda and Csub(E) is the result of inconsistent definitions. The ICRU definition of Csub(E) leads to a dose conversion factor which is dimensionally correct but is based on the assumption that the product M.Nsub(c), where Nsub(c) is the exposure calibration factor for the ionization chamber at the calibration quality, 2MV, can be identified as exposure, whereas this is only true at the calibration quality. More accurate definitions of Clambda and Csub(E) are therefore proposed. (U.K.)

  8. On C{sub J} and C{sub T} in conformal QED

    Energy Technology Data Exchange (ETDEWEB)

    Giombi, Simone; Tarnopolsky, Grigory [Princeton University, Department of Physics,Jadwin Hall, Washington Road, Princeton NJ 08544 (United States); Klebanov, Igor R. [Princeton University, Department of Physics,Jadwin Hall, Washington Road, Princeton NJ 08544 (United States); Princeton Center for Theoretical Science, Princeton University,Jadwin Hall, Washington Road, Princeton NJ 08544 (United States)

    2016-08-26

    QED with a large number N of massless fermionic degrees of freedom has a conformal phase in a range of space-time dimensions. We use a large N diagrammatic approach to calculate the leading corrections to C{sub T}, the coefficient of the two-point function of the stress-energy tensor, and C{sub J}, the coefficient of the two-point function of the global symmetry current. We present explicit formulae as a function of d and check them versus the expectations in 2 and 4−ϵ dimensions. Using our results in higher even dimensions we find a concise formula for C{sub T} of the conformal Maxwell theory with higher derivative action F{sub μν}(−∇{sup 2}){sup (d/2)−2}F{sup μν}. In d=3, QED has a topological symmetry current, and we calculate the correction to its two-point function coefficient, C{sub J}{sup top}. We also show that some RG flows involving QED in d=3 obey C{sub T}{sup UV}>C{sub T}{sup IR} and discuss possible implications of this inequality for the symmetry breaking at small values of N.

  9. Photochemical reactivity of aqueous fullerene clusters: C{sub 60} versus C{sub 70}

    Energy Technology Data Exchange (ETDEWEB)

    Hou, Wen-Che, E-mail: whou@mail.ncku.edu.tw; Huang, Shih-Hong

    2017-01-15

    Highlights: • Aqueous C{sub 60} and C{sub 70} clusters (nC{sub 60} and nC{sub 70}) formed through direct mixing with water adopted a face-centered cubic crystal structure. • The AQYs of nC{sub 60} were greater than those of nC{sub 70}. • Both nC{sub 60} and nC{sub 70} lost considerable organic carbon contents (>80%) after ∼8 months of outdoor sunlight irradiation. • The intermediate photoproducts of nC{sub 60} and nC{sub 70} exhibited an increased content of oxygen-containing functionalities. - Abstract: Over the past few years, there has been a strong interest in exploring the potential impact of fullerenes in the environment. Despite that both C{sub 60} and C{sub 70} have been detected in environmental matrices, the research on the impact of higher fullerenes, such as C{sub 70,} has been largely missing. This study evaluated and compared the phototransformation of aqueous C{sub 60} and C{sub 70} clusters (nC{sub 60} and nC{sub 70}) and their {sup 1}O{sub 2} production under sunlight and lamp light irradiation (315 nm, 360 nm and 420 nm). The nC{sub 60} and nC{sub 70} samples formed by direct mixing with water adopted a face-centered cubic (FCC) crystal structure. The apparent quantum yields (AQYs) of fullerene phototransformed were relatively constant over the examined wavelengths, while {sup 1}O{sub 2} production AQYs decreased with increased wavelengths. The long-term fate studies with outdoor sunlight indicated that both nC{sub 60} and nC{sub 70} lost considerable organic carbon contents (>80%) in water after ∼8 months of irradiation and that the intermediate photoproducts of nC{sub 60} and nC{sub 70} exhibited a progressively increased level of oxygen-containing functionalities. Overall, the study indicates that nC{sub 70} can be photochemically removed under sunlight conditions and that the photoreactivity of nC{sub 60} based on AQYs is greater than that of nC{sub 70}.

  10. Neutron scattering studies of the defect structures in TiCsub(1-x) and NbCsub(1-x)

    International Nuclear Information System (INIS)

    Moisy-Maurice, V.; Novion, C.H. de; Lorenzelli, N.

    1981-08-01

    Single crystals of TiCsub(1-x) and NbCsub(1-x) were studied by elastic neutron diffuse scattering at room temperature in the (110) reciprocal lattice plane; the spectra of TiCsub(0.76), TiCsub(0.79) and NbCsub(0.73) were analysed by the Sparks and Borie method, which allowed to determine the first Cowley-Warren short-range order coefficients and a shortening (0.03 A) of the average first neighbour metal-carbon distances. The order-disorder transformation in TiCsub(1-x) (0.52 0 C) and critical coefficients β were determined. The results are discussed in terms of interatomic pair potentials

  11. C{sub 60} AS A PROBE FOR ASTROPHYSICAL ENVIRONMENTS

    Energy Technology Data Exchange (ETDEWEB)

    Brieva, A. C.; Jäger, C.; Huisken, F. [Laboratory Astrophysics Group of the Max Planck Institute for Astronomy at the Friedrich Schiller University Jena, Institute of Solid State Physics, Helmholtzweg 3, D-07743 Jena (Germany); Gredel, R.; Henning, T., E-mail: aab01@alumni.aber.ac.uk [Max Planck Institute for Astronomy (MPIA), Königstuhl 17, D-69117 Heidelberg (Germany)

    2016-08-01

    The C{sub 60} molecule has been recently detected in a wide range of astrophysical environments through its four active intramolecular vibrational modes ( T {sub 1u}) near 18.9, 17.4, 8.5, and 7.0 μ m. The strengths of the mid-infrared emission bands have been used to infer astrophysical conditions in the fullerene-rich regions. Widely varying values of the relative intrinsic strengths (RIS) of these four bands are reported in laboratory and theoretical papers, which impedes the derivation of the excitation mechanism of C{sub 60} in the astrophysical sources. The spectroscopic analysis of the C{sub 60} samples produced with our method delivers highly reproducible RIS values of 100, 25 ± 1, 26 ± 1 and 40 ± 4. A comparison of the inferred C{sub 60} emission band strengths with the astrophysical data shows that the observed strengths cannot be explained in terms of fluorescent or thermal emission alone. The large range in the observed 17.4 μ m/18.9 μ m emission ratios indicates that either the emission bands contain significant contributions from emitters other than C{sub 60}, or that the population distribution among the C{sub 60} vibrational modes is affected by physical processes other than thermal or UV excitation, such as chemo-luminescence from nascent C{sub 60} or possibly Poincaré fluorescence resulting from an inverse internal energy conversion. We have carefully analyzed the effect of the weakly active fundamental modes and second order modes in the mid-infrared spectrum of C{sub 60}, and propose that neutral C{sub 60} is the carrier of the unidentified emission band at 6.49 μ m which has been observed in fullerene-rich environments.

  12. Photodetachment of negative C{sub 60}{sup -} ions

    Energy Technology Data Exchange (ETDEWEB)

    Amusia, M.Ya.; Baltenkov, A.S.; Krakov, B.G. [Ioffe Physico-Technical Inst., St. Petersburg (Russian Federation)]|[U.A. Arifov Institute of Electronics, Tashkent, 700143 (Uzbekistan)

    1998-06-15

    A model that describes the electron structure of negative fullerene C{sub 60}{sup -} ions is proposed. The model contains only two experimentally observed parameters, namely the fullerene radius and the affinity energy of the electron to neutral C{sub 60}. In the frame of this model, cross sections are calculated of elastic scattering of slow electrons on neutral fullerene, of C{sub 60}{sup -} photodetachment near the threshold of this process and of radiative recombination of slow electrons with neutral fullerenes. (orig.) 21 refs.

  13. New developments in the Csub(N) method

    International Nuclear Information System (INIS)

    Grandjean, Paul; Kavenoky, Alain.

    1975-01-01

    The most recent developments of the Csub(N) method used for solving transport equations are presented: treatment of the Rayleigh scattering kernel in plane geometry and of the cylindrical problems with an isotropic scattering law [fr

  14. Enantioselective synthesis of C{sub 9}-C{sub 1}3 fragment of erythromycin B; Sintesis enantioselectiva del fragmento C{sub 9}-C{sub 1}3 de la eritromicina B

    Energy Technology Data Exchange (ETDEWEB)

    Dominguez, E.; Carretero, J.C. [Departamento de Quimica Organica, Universidad Autonoma, Madrid (Spain)

    1994-12-31

    A stereo controlled synthesis of the enantiomerically pure C{sub 9}-C{sub 1}3 fragment of erythromycin B is described. The process takes place in 15 steps from (R)-phenylsulfonyl p-tolylsulfinyl methane and butyraldehyde (16% overall yield). The key steps, corresponding to the formation of the chiral centers, are based on the iterative synthesis of gamma-hydroxivinylsulfones and further syb-sterereoselective addition of MeLi to their protected derivatives. 8 refs.

  15. Synthesis of metal-adeninate frameworks with high separation capacity on C{sub 2}/C{sub 1} hydrocarbons

    Energy Technology Data Exchange (ETDEWEB)

    He, Yan-Ping, E-mail: hyp041@163.com [State Key Laboratory of Structural Chemistry, Fujian Institute of Research on the Structure of Matter, Chinese Academy of Sciences, Fuzhou, Fujian 350002 (China); Zhou, Nan [State Key Laboratory of Structural Chemistry, Fujian Institute of Research on the Structure of Matter, Chinese Academy of Sciences, Fuzhou, Fujian 350002 (China); Hunan GuangYi Experimental Middle School, Changsha, Hunan 410014 (China); Tan, Yan-Xi; Wang, Fei; Zhang, Jian [State Key Laboratory of Structural Chemistry, Fujian Institute of Research on the Structure of Matter, Chinese Academy of Sciences, Fuzhou, Fujian 350002 (China)

    2016-06-15

    By introducing isophthalic acid or 2,5-thiophenedicarboxylic acid to assemble with adenine and cadmium salt, two isostructural and anionic porous metal-organic frameworks (1 and 2) possessing the novel (4,8)-connected sqc topology are presented here. 1 shows permanent porosity with Langmuir surface area of 770.1 m{sup 2}/g and exhibits high separation capacity on C{sub 2}/C{sub 1} hydrocarbons. - Graphical abstract: The assembly between isophthalic acid, adenine ligands and Cd{sup 2+} ions leads to an anionic porous metal-organic frameworks, which shows permanent porosity and exhibits high C{sub 2}/C{sub 1} hydrocarbons separation capacity. Display Omitted.

  16. Translocation mechanism of C{sub 60} and C{sub 60} derivations across a cell membrane

    Energy Technology Data Exchange (ETDEWEB)

    Liang, Lijun, E-mail: michael.lijunl@gmail.com [Hangzhou Dianzi University, College of Life Information Science and Instrument Engineering (China); Kang, Zhengzhong [Zhejiang University, Department of Chemistry (China); Shen, Jia-Wei, E-mail: shen.jiawei@hotmail.com [Hangzhou Normal University, School of Medicine (China)

    2016-11-15

    Carbon-based nanoparticles (NPs) such as fullerenes and nanotubes have been extensively studied for drug delivery in recent years. The permeation process of fullerene and its derivative molecules through membrane is essential to the utilization of fullerene-based drug delivery system, but the mechanism and the dynamics of permeation through cell membrane are still unclear. In this study, coarse-grained molecular dynamics simulations were performed to investigate the permeation process of functionalized fullerene molecules (ca. 0.72 nm) through the membrane. Our results show that single functionalized fullerene molecule in such nanoscale could permeate the lipid membrane in micro-second time scale. Pristine C{sub 60} molecules prefer to aggregate into several small clusters while C{sub 60}OH{sub 15} molecules could aggregate into one big cluster to permeate through the lipid membrane. After permeation of C{sub 60} or its derivatives into membrane, all C{sub 60} and C{sub 60}OH{sub 15} molecules disaggregated and monodispersed in the lipid membrane.

  17. Fractalkine/CX3CL1 engages different neuroprotective responses upon selective glutamate receptor overactivation.

    Directory of Open Access Journals (Sweden)

    Clotilde eLauro

    2015-01-01

    Full Text Available Neuronal death induced by overactivation of N-methyl-d-aspartate receptors (NMDARs is implicated in the pathophysiology of many neurodegenerative diseases such as stroke, epilepsy and traumatic brain injury. This toxic effect is mainly mediated by NR2B-containing extrasynaptic NMDARs, while NR2A-containing synaptic NMDARs contribute to cell survival, suggesting the possibility of therapeutic approaches targeting specific receptor subunits. We report that fractalkine/CX3CL1 protects hippocampal neurons from NMDA-induced cell death with a mechanism requiring the adenosine receptors type 2A (A2AR. This is different from CX3CL1-induced protection from glutamate-induced cell death, that fully depends on A1R and requires in part A3R. We show that CX3CL1 neuroprotection against NMDA excitotoxicity involves D-serine, a co-agonist of NR2A/NMDAR, resulting in cyclic AMP-dependent transcription factor (CREB phosphorylation.

  18. Human cytomegalovirus chemokine receptor US28 induces migration of cells on a CX3CL1-presenting surface

    DEFF Research Database (Denmark)

    Hjortø, Gertrud M; Kiilerich-Pedersen, Katrine; Selmeczi, David

    2013-01-01

    Human cytomegalovirus (HCMV)-encoded G protein-coupled-receptor US28 is believed to participate in virus dissemination through modulation of cell migration and immune evasion. US28 binds different CC chemokines and the CX3C chemokine CX3CL1. Membrane-anchored CX3CL1 is expressed by immune-activat...

  19. Tl{sub 10}Hg{sub 3}Cl{sub 16}: Single crystal growth, electronic structure and piezoelectric properties

    Energy Technology Data Exchange (ETDEWEB)

    Khyzhun, O.Y., E-mail: khyzhun@ipms.kiev.ua [Frantsevych Institute for Problems of Materials Science, National Academy of Sciences of Ukraine, 3 Krzhyzhanivsky Street, 03142 Kyiv (Ukraine); Piasecki, M. [Institute of Physics, J.Dlugosz University Częstochowa, Armii Krajowej 13/15, Częstochowa PL-42-217 (Poland); Kityk, I.V. [Electrical Engineering Department, Częstochowa University Technology, Armii Krajowej 17, PL-42-200 Częstochowa (Poland); Luzhnyi, I. [Frantsevych Institute for Problems of Materials Science, National Academy of Sciences of Ukraine, 3 Krzhyzhanivsky Street, 03142 Kyiv (Ukraine); Fedorchuk, A.O. [Department of Inorganic and Organic Chemistry, Lviv National University of Veterinary Medicine and Biotechnologies, 50 Pekarska Street, 79010 Lviv (Ukraine); Fochuk, P.M. [Yuriy Fed’kovych Chernivtsi National University, 2 Kotziubynskoho Street, 58012 Chernivtsi (Ukraine); Levkovets, S.I. [Department of Inorganic and Physical Chemistry, Lesya Ukrainka Eastern European National University, 13 Voli Avenue, 43025 Lutsk (Ukraine); Karpets, M.V. [Frantsevych Institute for Problems of Materials Science, National Academy of Sciences of Ukraine, 3 Krzhyzhanivsky Street, 03142 Kyiv (Ukraine); Parasyuk, O.V. [Department of Inorganic and Physical Chemistry, Lesya Ukrainka Eastern European National University, 13 Voli Avenue, 43025 Lutsk (Ukraine)

    2016-10-15

    Single crystal of the ternary halide Tl{sub 10}Hg{sub 3}Cl{sub 16} was grown using Bridgman-Stockbarger method. For the Tl{sub 10}Hg{sub 3}Cl{sub 16} crystal, we have measured X-ray photoelectron spectra for both pristine and Ar{sup +} ion-bombarded surfaces and additionally investigated photoinduced piezoelectricity. Our data indicate that the Tl{sub 10}Hg{sub 3}Cl{sub 16} single crystal surface is very sensitive with respect to Ar{sup +} ion-bombardment. In particular, Ar{sup +} ion-bombardment with energy of 3.0 keV over 5 min at an ion current density of 14 μA/cm{sup 2} causes significant changes of the elemental stoichiometry of the Tl{sub 10}Hg{sub 3}Cl{sub 16} surface resulting in an abrupt decrease of the mercury content in the top surface layers of the studied single crystal. As a result of the treatment, the mercury content becomes nil in the top surface layers. In addition, the present XPS measurements allow for concluding about very low hygroscopicity of the Tl{sub 10}Hg{sub 3}Cl{sub 16} single crystal surface. The property is extremely important for the crystal handling in optoelectronic or nano-electronic devices working at ambient conditions. The photoinduced piezoelectricity has been explored for Tl{sub 10}Hg{sub 3}Cl{sub 16} depending on nitrogen (λ=371 nm) laser power density and temperature. - Graphical abstract: As-grown single crystal boule of Tl{sub 10}Hg{sub 3}Cl{sub 16}; dependence of the effective piezoelecric coefficient d{sub 33} versus the photoinducing nitrogen laser power density, I, at different temperatures, T; and packing of the polyhedra of halide atoms around Hg atoms in the Tl{sub 10}Hg{sub 3}Cl{sub 16} structure. - Highlights: • High-quality Tl{sub 10}Hg{sub 3}Cl{sub 16} single crystal has been grown by Bridgman-Stockbarger method. • Electronic structure of Tl{sub 10}Hg{sub 3}Cl{sub 16} is studied by the XPS method. • Tl{sub 10}Hg{sub 3}Cl{sub 16} single crystal surface is sensitive with respect to Ar{sup +} ion

  20. Mutation of Asn28 Disrupts the Dimerization and Enzymatic Activity of SARS 3CL

    Energy Technology Data Exchange (ETDEWEB)

    Barrila, J.; Gabelli, S; Bacha, U; Amzel, M; Freire, E

    2010-01-01

    Coronaviruses are responsible for a significant proportion of annual respiratory and enteric infections in humans and other mammals. The most prominent of these viruses is the severe acute respiratory syndrome coronavirus (SARS-CoV) which causes acute respiratory and gastrointestinal infection in humans. The coronavirus main protease, 3CL{sup pro}, is a key target for broad-spectrum antiviral development because of its critical role in viral maturation and high degree of structural conservation among coronaviruses. Dimerization is an indispensable requirement for the function of SARS 3CL{sup pro} and is regulated through mechanisms involving both direct and long-range interactions in the enzyme. While many of the binding interactions at the dimerization interface have been extensively studied, those that are important for long-range control are not well-understood. Characterization of these dimerization mechanisms is important for the structure-based design of new treatments targeting coronavirus-based infections. Here we report that Asn28, a residue 11 {angstrom} from the closest residue in the opposing monomer, is essential for the enzymatic activity and dimerization of SARS 3CLpro. Mutation of this residue to alanine almost completely inactivates the enzyme and results in a 19.2-fold decrease in the dimerization K{sub d}. The crystallographic structure of the N28A mutant determined at 2.35 {angstrom} resolution reveals the critical role of Asn28 in maintaining the structural integrity of the active site and in orienting key residues involved in binding at the dimer interface and substrate catalysis. These findings provide deeper insight into complex mechanisms regulating the activity and dimerization of SARS 3CL{sup pro}.

  1. Raman polarizabilities of the ν2, ν5 bands of CD3Cl

    International Nuclear Information System (INIS)

    Escribano, R.; Hernandez, M.G.; Mejias, M.; Brodersen, S.

    1985-01-01

    The Raman spectrum of the Coriolis interacting ν 2 , ν 5 bands of CD 3 Cl was recorded with a resolution of ca 0.6 cm -1 . Using the vibrational-rotational parameters of Yamada and Hirota, a computer simulation of the Raman contour was performed, yielding relative values of Raman polarizability derivatives for these bands. By comparison with the absolute intensity measurement of Orza et al., absolute values of the Raman polarizabilities were obtained. The sign of the Raman intensity perturbation was found to be negative. (author)

  2. Gabapentin reduces CX3CL1 signaling and blocks spinal microglial activation in monoarthritic rats

    Directory of Open Access Journals (Sweden)

    Yang Jia-Le

    2012-05-01

    Full Text Available Abstract Background Spinal glia, particularly microglia and astrocytes, are of the utmost importance in the development and maintenance of chronic pain. A recent study from our laboratory revealed that gabapentin, a recommended first-line treatment for multiple neuropathic conditions, could also efficiently antagonize thermal hyperalgesia evoked by complete Freund's adjuvant (CFA-induced monoarthritis (MA. In the present study, we investigated whether the spinal glia are involved in the anti-hyperalgesic effect of gabapentin and how this event occurs. Results Unilateral intra-articular injection of CFA produced a robust activation of microglia and astrocytes. These cells exhibited large cell bodies, thick processes and increases in the ionized calcium binding adapter molecule 1 (Iba-1, a microglial marker or the glia fibrillary acidic protein (GFAP, an astrocytic marker. These cells also displayed immunoreactive signals, and an upregulation of the voltage-gated calcium channels (VGCCs α2/δ-1 subunit, CX3CL1 and CX3CR1 expression levels in the spinal cord. These changes were associated with the development of thermal hyperalgesia. Immunofluorescence staining showed that VGCC α2/δ-1 subunit, a proposed gabapentin target of action, was widely distributed in primary afferent fibers terminals and dorsal horn neurons. CX3CL1, a potential trigger to activate microglia, colocalized with VGCC α2/δ-1 subunits in the spinal dorsal horn. However, its receptor CX3CR1 was mainly expressed in the spinal microglia. Multiple intraperitoneal (i.p. gabapentin injections (100 mg/kg, once daily for 4 days with the first injection 60 min before intra-articular CFA suppressed the activation of spinal microglia, downregulated spinal VGCC α2/δ-1 subunits decreased CX3CL1 levels and blocked the development of thermal hyperalgesia in MA rats. Conclusions Here we provide the first evidence that gabapentin diminishes CX3CL1 signaling and spinal microglia

  3. C{sub 60}{sup 3-} versus C{sub 60}{sup 4-} /C{sub 60}{sup 2-} - synthesis and characterization of five salts containing discrete fullerene anions

    Energy Technology Data Exchange (ETDEWEB)

    Boeddinghaus, M. Bele; Klein, Wilhelm; Wahl, Bernhard; Faessler, Thomas F. [Department of Chemistry, Technische Universitaet Muenchen, Garching (Germany); Jakes, Peter; Eichel, Ruediger A. [Institut fuer Energie- und Klimaforschung (IEK-9), Forschungszentrum Juelich (Germany)

    2014-04-15

    Five new compounds, [Rb(18crown-6)]{sub 3}[C{sub 60}] (1), [Rb(18crown-6)]{sub 6}[C{sub 60}]{sub 2}(C{sub 3}H{sub 7}NO){sub 2}(C{sub 4}H{sub 8}O){sub 2} (2), [Rb(benzo18crown-6)]{sub 6}[C{sub 60}]{sub 2}(C{sub 2}H{sub 8}N{sub 2}){sub 5} (3), [Cs(benzo18crown-6)]{sub 3}C{sub 60}(C{sub 2}H{sub 8}N{sub 2}){sub 2} (4), and [Cs{sub 3}(benzo18crown-6){sub 5}]C{sub 60}(C{sub 2}H{sub 8}N{sub 2}){sub (4.5+x)} (5) were synthesized and characterized by single-crystal X-ray structure determination. All compounds contain discrete C{sub 60} anions, which are ordered in 1, 2, and 4, where direct cation-anion contacts occur. The unit cells of 1 and 2 contain two independent fullerides, which coordinate to the rubidium atoms either of two or of four [Rb(18crown-6)] units. Owing to the presence of differently coordinated fullerene units in compounds 1 and 2, a possible disproportionation of C{sub 60}{sup 3-} into C{sub 60}{sup 2-} and C{sub 60}{sup 4-} anions is discussed. In 3 and 4 the C{sub 60} anions are coordinated by three Rb and Cs atoms, respectively. In all compounds the average charge of the anion is -3. Magnetic data reveal a doublet spin state for 3. The EPR spectra are discussed for compounds 3 and 5. The role of a dynamic Jahn-Teller distortion is discussed, and we report the first IR spectroscopic data of fullerene trianions, which have been obtained in solution. (Copyright copyright 2014 WILEY-VCH Verlag GmbH and Co. KGaA, Weinheim)

  4. Influence of Sn content on PtSn/C catalysts for electrooxidation of C{sub 1}-C{sub 3} alcohols: Synthesis, characterization, and electrocatalytic activity

    Energy Technology Data Exchange (ETDEWEB)

    Kim, Jae Hong; Choi, Sung Mook; Nam, Sang Hoon; Seo, Min Ho; Kim, Won Bae [Department of Materials Science and Engineering, Gwangju Institute of Science and Technology (GIST), 261 Cheomdan-gwagiro, Buk-gu, Gwangju 500-712 (Korea); Choi, Sun Hee [Pohang Accelerator Laboratory, San-31 Hyoja-dong, Pohang, Kyungbuk 790-984 (Korea)

    2008-07-16

    A series of carbon-supported bimetallic PtSn catalysts for the electrooxidation of C{sub 1}-C{sub 3} alcohols (i.e., methanol (C{sub 1}), ethanol (C{sub 2}), and 1-propanol (C{sub 3})) were prepared with different Pt:Sn atomic ratios using borohydride reduction method combined with freeze-drying procedure at room temperature. The catalysts were investigated by employing various physicochemical analyses: X-ray diffraction (XRD), transmission electron microscopy (TEM) and extended X-ray absorption fine structure (EXAFS) to investigate the structural modification, and X-ray photoelectron spectroscopy (XPS) and X-ray absorption-near-edge spectroscopy (XANES) to characterize the change in electronic features. The variation of Sn content by forming PtSn alloys causes significant structural and electronic modifications of Pt crystallites, resulting in increases of lattice parameter and decreases of the Pt 5d band vacancies with Sn content. Cyclic voltammetry (CV) measurements showed that the addition of Sn into the Pt catalyst promotes the electro-catalytic activities for the electrooxidations of C{sub 1}, C{sub 2}, and C{sub 3} alcohols, in which the maximum activities appeared at different Sn contents for the C{sub 1}-C{sub 3} alcohols. In particular, a shift in optimum Pt:Sn composition was observed in that the Sn content required to reach the maximum peak current density was increased with the increasing number of carbon atoms in the C{sub 1}-C{sub 3} alcohols. Both the geometric and electronic effects with variation of Sn content are in close relationship in the bimetallic PtSn catalysts, consequently affecting the electrocatalytic activities by showing volcano-type behaviors over the electrooxidation of the individual alcohol. (author)

  5. Selective synthesis of clinoatacamite Cu2(OH)3Cl and tenorite CuO nanoparticles by pH control

    DEFF Research Database (Denmark)

    Engelbrekt, Christian; Malcho, Phillip; Andersen, Jonas

    2014-01-01

    , it directed the growth of Cu2(OH)3Cl to provide pure clinoatacamite without the presence of related poly- morphs. The products were characterized by transmission electron microscopy, infrared spectroscopy, ultraviolet–visible light spectroscopy, X-ray powder diffraction (XRD), scanning transmission X......-ray microscopy and atomic force microscopy. Infrared spectroscopy was essential for characterization of closely related polymorphs of Cu2(OH)3Cl indistinguishable by XRD. A plausible mechanism has been proposed and discussed for the formation of the CuO and Cu2(OH)3Cl nanostructures....

  6. Dissociation of deep-core-excited CH{sub 3}Cl

    Energy Technology Data Exchange (ETDEWEB)

    Hansen, D.L.; Martin, R.; Vanderford, B. [Univ. of Nevada, Las Vegas, NV (United States)] [and others

    1997-04-01

    Using x-rays from B.L. 9.3.1, a space-focused time-of-flight (TOF) was used to study photofragmentation of CH{sub 3}Cl following excitation in the neighborhood of the Cl K-shell threshold ({approximately} 2.8 keV). Multi-ion coincidence measurements were used to search for selective dissociation of specific bonds in the molecule. Such selectivity has been observed for excitation near outer-core-level thresholds (e.g., Cl 2p), but this is the first study in deep core levels, where very-short core-hole lifetimes and Auger cascade effects may influence fragmentation. Both high-resolution time-of-flight spectroscopy and multi-coincidence photoelectron-photoion-photoion (PE-PIPICO), as well as photoelectron-photoion-photoion-photoion (PE3PICO) measurements were performed. Dramatic changes in the line shapes for different fragment ions are observed as a function of the excitation energy, and are attributed to selective dissociation of the CH{sub 3}Cl molecule along the C-Cl bond. In addition, pronounced angular distributions of the ejected ions are observed on resonance.

  7. Structural and electronic properties of La C[sub 82

    Energy Technology Data Exchange (ETDEWEB)

    Laasonen, K.; Andreoni, W.; Parrinello, M. (Zurich Research Lab., Rueschlikon (Switzerland))

    1992-12-18

    The structural and electronic properties of the La C[sub 82] fullerene have been investigated by means of the Car-Parrinello method, which is based on the local density approximation of the density functional theory. The topological arrangement of the C[sub 82] cage was assumed to be a C[sub 3v] symmetry isomer. Three configurations were considered, one with the lanthanum atom at the center of the cluster, one with it along the threefold axis, and one with it at a low-symmetry, highly coordinated site. The structure was fully relaxed and it was found that the last of these configurations is energetically preferred. In this position, the lanthanum atom is nearly in a La[sup 3+] state and the unpaired electron is somewhat delocalized on the cage, in agreement with available experimental data. This arrangement suggests that the chemical shifts of the 5s and 5p lanthanum states can be used as a structural probe and as a way of further validating this picture. It is argued that this conclusion is not affected by the assumed fullerene structure.

  8. Experimental and theoretical studies of the C{sub 6}H{sub 5} + C{sub 6}H{sub 6} reaction

    Energy Technology Data Exchange (ETDEWEB)

    Park, J.; Burova, S.; Rodgers, A.S.; Lin, M.C.

    1999-11-11

    The absolute rate constants for the C{sub 6}H{sub 5} + C{sub 6}H{sub 6} and C{sub 6}D{sub 6} reactions have been measured by cavity ringdown spectrometry at temperatures between 298 and 495 K at a constant 40 Torr Ar pressure. The new results, which reveal no detectable kinetic isotopic effect, can be represented by the Arrhenius equation, {kappa}{sub 1} = 10{sup (11.91{+-}0.13)} exp[{minus}(2,102 {+-} 106)/T] cm{sup 3}/(mol s). Low-temperature data for the addition/stabilization process, C{sub 6}H{sub 5} + C{sub 6}H{sub 6} {r{underscore}arrow} C{sub 12}H{sub 11}, can be correlated with those obtained in a low-pressure, high-temperature Knudsen cell study for the addition/displacement reaction, C{sub 6}H{sub 5} + C{sub 6}H{sub 6} {r{underscore}arrow} C{sub 12}H{sub 10} + H, by the RRKM theory using the molecular and transition-state parameters computed at the B3LYP/6-311G(d,p) level of theory. Combination of these two sets of data gives {kappa}{sub 1} = 10{sup (11.98{+-}0.03)} exp[{minus}(2168 {+-} 34)/T] cm{sup 3}/(mol s) covering the temperature range 298--1,330 K. The RRKM theory also correlates satisfactorily the forward reaction data with the high-temperature shock-tube result for the reverse H-for-C{sub 6}H{sub 5} substitution process with 2.7 and 4.7 kcal/mol barriers for the entrance (C{sub 6}H{sub 5} + C{sub 6}H{sub 6}) and reverse (H + C{sub 12}H{sub 10}) reactions, respectively. For modeling applications, the authors have calculated the forward reaction rate constants for the formation of the two competing products, H + C{sub 12}H{sub 10} and C{sub 12}H{sub 11}, at several pressures covering 300 K {lt} T {lt} 2,500 K.

  9. C{sub 60} fullerene decoration of carbon nanotubes

    Energy Technology Data Exchange (ETDEWEB)

    Demin, V. A., E-mail: victordemin88@gmail.com [Russian Academy of Sciences, Emanuel Institute of Biochemical Physics (Russian Federation); Blank, V. D.; Karaeva, A. R.; Kulnitskiy, B. A.; Mordkovich, V. Z. [Technological Institute for Superhard and Novel Carbon Materials (Russian Federation); Parkhomenko, Yu. N. [National University of Science and Technology MISiS (Russian Federation); Perezhogin, I. A.; Popov, M. Yu. [Technological Institute for Superhard and Novel Carbon Materials (Russian Federation); Skryleva, E. A. [National University of Science and Technology MISiS (Russian Federation); Urvanov, S. A. [Technological Institute for Superhard and Novel Carbon Materials (Russian Federation); Chernozatonskii, L. A. [Russian Academy of Sciences, Emanuel Institute of Biochemical Physics (Russian Federation)

    2016-12-15

    A new fully carbon nanocomposite material is synthesized by the immersion of carbon nanotubes in a fullerene solution in carbon disulfide. The presence of a dense layer of fullerene molecules on the outer nanotube surface is demonstrated by TEM and XPS. Fullerenes are redistributed on the nanotube surface during a long-term action of an electron beam, which points to the existence of a molecular bond between a nanotube and fullerenes. Theoretical calculations show that the formation of a fullerene shell begins with the attachment of one C{sub 60} molecule to a defect on the nanotube surface.

  10. Naringin Protects Against High Glucose-Induced Human Endothelial Cell Injury Via Antioxidation and CX3CL1 Downregulation

    Directory of Open Access Journals (Sweden)

    Guilin Li

    2017-08-01

    Full Text Available Background/Aims: The induction of endothelial injury by hyperglycemia in diabetes has been widely accepted. Naringin is a bio-flavonoid. Some studies showed that naringin alleviates diabetic complications, but the exact mechanisms by which naringin improves diabetic anomalies are not yet fully understood. The aim of this research was to study the protective effect of naringin on high glucose-induced injury of human umbilical vein endothelial cells (HUVECs. Methods: HUVECs were cultured with or without high glucose in the absence or presence of naringin for 5 days. The expression of CX3CL1 was determined by quantitative real-time RT-PCR (qPCR and western blot. The cellular bioenergetic analysis oxygen consumption rate (OCR was measured with a Seahorse Bioscience XF analyzer. Results: The production of reactive oxygen species (ROS, the expression of CX3CL1 and the level of AKT phosphorylation were increased in HUVECs cultured with high glucose compared with controls. However, naringin rescued these increases in ROS production, CX3CL1 expression and AKT phosphorylation. Nitric oxide (NO production and OCR were lower in the high glucose group, and naringin restored the changes induced by high glucose. Molecular docking results suggested that Naringin might interact with the CX3CL1 protein. Conclusion: Naringin protects HUVECs from high-glucose-induced damage through its antioxidant properties by downregulating CX3CL1 and by improving mitochondrial function.

  11. Reduced CX3CL1 secretion contributes to the susceptibility of oral leukoplakia-associated fibroblasts to Candida albicans

    Directory of Open Access Journals (Sweden)

    Ran Cheng

    2016-11-01

    Full Text Available Candida leukoplakia (OLK is a kind of oral leukoplakia combined with chronic candidal infection, which plays an important role in the malignant transformation of OLK. However, little is known about the etiology, including susceptibility of leukoplakia to candidal adhesion, invasion and infection. Some antimicrobial peptides secreted by oral epithelial cells or fibroblasts potentially have antifungal activities against Candida albicans (C. albicans. In this study, we established three co-culture models to simulate different C. albicans-fibroblasts interactions during progression of candida leukoplakia. The susceptibility of oral leukoplakia-associated fibroblasts (LKAFs to C. albicans and its underlying mechanism were determined. Samples of 14 LKAFs and 10 normal fibroblasts (NFs were collected. The co-culture models showed that LKAFs had promoted the adhesion, invasion, and survival of C. albicans compared with NFs. CX3CL1, a chemokine with antifungal activity, was less abundant in LKAFs than NFs. Overexpression of CX3CL1 via transfection in LKAFs could partly restore the resistance to C. albicans. We also showed that inhibition of ERK could suppress CX3CL1 secretion. While phosphor-ERK was inhibited in LKAFs compared with NFs. Besides, the expression of a shedding enzyme for CX3CL1, disintegrin and metalloproteinase domain (ADAM 17 was decreased in LKAFs than NFs. In conclusion, LKAFs produced and secreted less CX3CL1 by inhibiting the ERK signaling pathway, thereby contributing to impaired cell resistance to C. albicans.

  12. Application of C{sub 60}, C{sub 72} and carbon nanotubes as anode for lithium-ion batteries: A DFT study

    Energy Technology Data Exchange (ETDEWEB)

    Najafi, Meysam, E-mail: meysamnajafi2016@gmail.com

    2017-07-01

    The application of C{sub 60}, C{sub 72}, CNT (8, 0) and CNT (10, 0) as anode materials for Lithium-ion batteries were investigated by density functional theory (DFT) calculations. Results show that the average values of voltage cell (V{sub cell}) and adsorption energy (E{sub ad}) of CNT (8, 0) and CNT (10, 0) were higher than C{sub 60} and C{sub 72} ca 0.327 V and 6.52 kcal/mol, respectively. The NH{sub 2} functionalization of studied nanostructures as a strategy to improve the performance of these systems as anode materials of Lithium-ion batteries were investigated. Results show that, NH{sub 2} functionalization of studied nanostructures increase the average values of voltage cell and adsorption energy ca 0.197 V and 8.20 kcal/mol, respectively. Obtained results propose that NH{sub 2} functionalized C{sub 72} and CNT (10, 0) have larger V{sub cell} and E{sub ad} values and therefore these nanostructures have higher potential as anode material for Lithium-ion battery. - Highlights: • C{sub 60} and CNT (10, 0) as anode materials for Lithium-ion batteries were investigated. • V{sub cell} and E{sub ad} of CNT (8, 0) and CNT (10, 0) were higher than C{sub 60} and C{sub 72} ca. • NH{sub 2} functionalization of C{sub 60} improve the performance of it as anode materials of Lithium-ion batteries.

  13. Influence of magnesium sulfate on HCO3/Cl transmembrane exchange rate in human erythrocytes.

    Science.gov (United States)

    Chernyshova, Ekaterina S; Zaikina, Yulia S; Tsvetovskaya, Galina A; Strokotov, Dmitry I; Yurkin, Maxim A; Serebrennikova, Elena S; Volkov, Leonid; Maltsev, Valeri P; Chernyshev, Andrei V

    2016-03-21

    Magnesium sulfate (MgSO4) is widely used in medicine but molecular mechanisms of its protection through influence on erythrocytes are not fully understood and are considerably controversial. Using scanning flow cytometry, in this work for the first time we observed experimentally (both in situ and in vitro) a significant increase of HCO3(-)/Cl(-) transmembrane exchange rate of human erythrocytes in the presence of MgSO4 in blood. For a quantitative analysis of the obtained experimental data, we introduced and verified a molecular kinetic model, which describes activation of major anion exchanger Band 3 (or AE1) by its complexation with free intracellular Mg(2+) (taking into account Mg(2+) membrane transport and intracellular buffering). Fitting the model to our in vitro experimental data, we observed a good correspondence between theoretical and experimental kinetic curves that allowed us to evaluate the model parameters and to estimate for the first time the association constant of Mg(2+) with Band 3 as KB~0.07mM, which is in agreement with known values of the apparent Mg(2+) dissociation constant (from 0.01 to 0.1mM) that reflects experiments on enrichment of Mg(2+) at the inner erythrocyte membrane (Gunther, 2007). Results of this work partly clarify the molecular mechanisms of MgSO4 action in human erythrocytes. The method developed allows one to estimate quantitatively a perspective of MgSO4 treatment for a patient. It should be particularly helpful in prenatal medicine for early detection of pathologies associated with the risk of fetal hypoxia. Copyright © 2016 Elsevier Ltd. All rights reserved.

  14. CX3CL1, a chemokine finely tuned to adhesion: critical roles of the stalk glycosylation and the membrane domain

    Directory of Open Access Journals (Sweden)

    Mariano A. Ostuni

    2014-11-01

    Full Text Available The multi-domain CX3CL1 transmembrane chemokine triggers leukocyte adherence without rolling and migration by presenting its chemokine domain (CD to its receptor CX3CR1. Through the combination of functional adhesion assays with structural analysis using FRAP, we investigated the functional role of the other domains of CX3CL1, i.e., its mucin stalk, transmembrane domain, and cytosolic domain. Our results indicate that the CX3CL1 molecular structure is finely adapted to capture CX3CR1 in circulating cells and that each domain has a specific purpose: the mucin stalk is stiffened by its high glycosylation to present the CD away from the membrane, the transmembrane domain generates the permanent aggregation of an adequate amount of monomers to guarantee adhesion and prevent rolling, and the cytosolic domain ensures adhesive robustness by interacting with the cytoskeleton. We propose a model in which quasi-immobile CX3CL1 bundles are organized to quickly generate adhesive patches with sufficiently high strength to capture CX3CR1+ leukocytes but with sufficiently low strength to allow their patrolling behavior.

  15. Room temperature inductively coupled plasma etching of InAs/InSb in BCl 3/Cl 2/Ar

    KAUST Repository

    Sun, Jian; Kosel, Jü rgen

    2012-01-01

    Inductively coupled plasma (ICP) etching of InAs and InSb at room temperature has been investigated using BCl 3/Cl 2/Ar plasma. Specifically, the etch rate and post-etching surface morphology were investigated as functions of the gas composition

  16. CX3CL1-mediated macrophage activation contributed to paclitaxel-induced DRG neuronal apoptosis and painful peripheral neuropathy.

    Science.gov (United States)

    Huang, Zhen-Zhen; Li, Dai; Liu, Cui-Cui; Cui, Yu; Zhu, He-Quan; Zhang, Wen-Wen; Li, Yong-Yong; Xin, Wen-Jun

    2014-08-01

    Painful peripheral neuropathy is a dose-limiting side effect of paclitaxel therapy, which hampers the optimal clinical management of chemotherapy in cancer patients. Currently the underlying mechanisms remain largely unknown. Here we showed that the clinically relevant dose of paclitaxel (3×8mg/kg, cumulative dose 24mg/kg) induced significant upregulation of the chemokine CX3CL1 in the A-fiber primary sensory neurons in vivo and in vitro and infiltration of macrophages into the dorsal root ganglion (DRG) in rats. Paclitaxel treatment also increased cleaved caspase-3 expression, induced the loss of primary afferent terminal fibers and decreased sciatic-evoked A-fiber responses in the spinal dorsal horn, indicating DRG neuronal apoptosis induced by paclitaxel. In addition, the paclitaxel-induced DRG neuronal apoptosis occurred exclusively in the presence of macrophage in vitro study. Intrathecal or systemic injection of CX3CL1 neutralizing antibody blocked paclitaxel-induced macrophage recruitment and neuronal apoptosis in the DRG, and also attenuated paclitaxel-induced allodynia. Furthermore, depletion of macrophage by systemic administration of clodronate inhibited paclitaxel-induced allodynia. Blocking CX3CL1 decreased activation of p38 MAPK in the macrophage, and inhibition of p38 MAPK activity blocked the neuronal apoptosis and development of mechanical allodynia induced by paclitaxel. These findings provide novel evidence that CX3CL1-recruited macrophage contributed to paclitaxel-induced DRG neuronal apoptosis and painful peripheral neuropathy. Copyright © 2014 Elsevier Inc. All rights reserved.

  17. The third-order nonlinear optical susceptibility of C{sub 60}-derived nanotubes

    Energy Technology Data Exchange (ETDEWEB)

    Xiangang, Wan [Nanjing Univ. (China). National Lab. of Solid State Microstructures; [Center for Advanced Studies in Science and Technology of Microstructures, Nanjing (China); Jinming, Dong [Nanjing Univ. (China). National Lab. of Solid State Microstructures; [Center for Advanced Studies in Science and Technology of Microstructures, Nanjing (China); Jie, Jiang [Nanjing Univ., JS (China). Dept. of Physics; Xing, D Y [Nanjing Univ., JS (China). Dept. of Physics

    1997-02-01

    Using the extended Su-Schrieffer-Heeger (SSH) model and the sum-over-state (SOS) method, we have calculated the third-order nonlinear polarizability {gamma} and its dispersion spectra for C{sub 60}-derived nanotubes, which is one of the narrowest tubes. Our numerical calculations indicate that both symmetry and size of the nanotubes have great effect on the third-order nonlinear polarizability {gamma} spectra. We find that with increasing size, both static {gamma} values and dynamical response peak values increase. When the atom number of the C{sub 60}-derived nanotubes is 140, the static {gamma} value is about 65 times larger than that of C{sub 60}, and the highest peak value of {gamma} (at 3{omega} = 3.52 eV) is about three orders larger than that of C{sub 60}. So, C{sub 60}-derived nanotubes may become a kind of good nonlinear optical materials. (orig.)

  18. Panicum milioides, a Graminease plant having Kranz leaf anatomy without C/sub 4/-photosynthesis

    Energy Technology Data Exchange (ETDEWEB)

    Kanai, R; Kashiwagi, M [Saitama Univ., Urawa (Japan). Faculty of Science and Engineering

    1975-08-01

    Light and electron microscopic observations of the leaf tissue of Panicum milioides showed that bundle sheath cell contained a substanital number of chloroplasts and other organelles. The radial arrangement of chlorenchymatous bundle sheath cells, designated as Kranz leaf anatomy, has been considered to be specific to C/sub 4/ plants. However, photosynthetic /sup 14/CO/sub 2/ fixation and /sup 14/CO/sub 2/ pulse-and-chase experiments revealed that the reductive pentosephosphate pathway was the main route operating in leaves of p. milioides. The interveinal distance of the leaves was intermediate between C/sub 3/ and C/sub 4/ Gramineae species. These results indicate that P. milioides is a natural plant species having characteristics intermediate between C/sub 3/ and C/sub 4/ types.

  19. Dramatic distortion of the 4d giant resonance by the C{sub 60} fullerene shell

    Energy Technology Data Exchange (ETDEWEB)

    Amusia, M Ya [Racah Institute of Physics, The Hebrew University, Jerusalem 91904 (Israel); Baltenkov, A S [Arifov Institute of Electronics, Akademgorodok, 700125 Tashkent (Uzbekistan); Chernysheva, L V [A F Ioffe Physical-Technical Institute, St Petersburg 194021 (Russian Federation); Felfli, Z [Department of Physics and Center for Theoretical Studies of Physical Systems, Clark Atlanta University, Atlanta, GA 30314 (United States); Msezane, A Z [Department of Physics and Center for Theoretical Studies of Physical Systems, Clark Atlanta University, Atlanta, GA 30314 (United States)

    2005-05-28

    The photoionization cross section for the endohedral Xe at C{sub 60} atom is investigated within the framework of representing the C{sub 60} by a delta-type potential. Results demonstrate that in Xe at C{sub 60}, the 4d giant resonance is distorted significantly when compared with that of the isolated Xe atom. The reflection of the photoelectron waves by the C{sub 60} causes strong oscillations in the photoionization cross section resulting in the replacement of the Xe 4d giant resonance by four prominent peaks. The approximation of C{sub 60} by an infinitely thin real potential preserves reasonably well the sum rule for the 4d electrons but modifies the dipole polarizability of the 4d shell. (letter to the editor)

  20. Optical and magneto-optical properties of the electron-doped and hole-doped C{sub 82} crystal

    Energy Technology Data Exchange (ETDEWEB)

    Rostampour, E., E-mail: el_rostampour@yahoo.com [Plasma Physics Research Center, Science and Research Branch, Islamic Azad University, Tehran (Iran, Islamic Republic of); Koohi, A. [Plasma Physics and Nuclear Fusion Research School, Nuclear Science and Technology Research Institute, AEOI, Tehran (Iran, Islamic Republic of)

    2015-01-15

    The optical and magnetic properties of the doped C{sub 82} crystal have been investigated by Su–Schrieffer–Heeger (SSH) model, which is based on the Ewald method. When the C{sub 82} molecule is doped with one electron (or hole), a single electron is remained in the energy level that affects the optical and magnetic properties of the C{sub 82} crystal. The lattice and electronic structures of C{sub 82} changed with doping electron (or hole) in the molecule of C{sub 82}. Therefore, polarons are predicted in doped fullerenes. The obtained results showed that the dielectric tensor of the C{sub 82} crystal increased with doping electron (or hole) in the molecule of C{sub 82}. The spectral shapes of the dielectric tensor, circular dichroism and birefringence coefficient of the C{sub 82} crystal turn out to be determined mainly by the geometrical distributions of the pentagons in the fullerene structures.

  1. Allergenic proteases cleave the chemokine CX3CL1 directly from the surface of airway epithelium and augment the effect of rhinovirus.

    Science.gov (United States)

    Loxham, M; Smart, D E; Bedke, N J; Smithers, N P; Filippi, I; Blume, C; Swindle, E J; Tariq, K; Howarth, P H; Holgate, S T; Davies, D E

    2018-03-01

    CX3CL1 has been implicated in allergen-induced airway CD4 + T-lymphocyte recruitment in asthma. As epidemiological evidence supports a viral infection-allergen synergy in asthma exacerbations, we postulated that rhinovirus (RV) infection in the presence of allergen augments epithelial CX3CL1 release. Fully differentiated primary bronchial epithelial cultures were pretreated apically with house dust mite (HDM) extract and infected with rhinovirus-16 (RV16). CX3CL1 was measured by enzyme-linked immunosorbent assay and western blotting, and shedding mechanisms assessed using inhibitors, protease-activated receptor-2 (PAR-2) agonist, and recombinant CX3CL1-expressing HEK293T cells. Basolateral CX3CL1 release was unaffected by HDM but stimulated by RV16; inhibition by fluticasone or GM6001 implicated nuclear factor-κB and ADAM (A Disintegrin and Metalloproteinase) sheddases. Conversely, apical CX3CL1 shedding was stimulated by HDM and augmented by RV16. Although fluticasone or GM6001 reduced RV16+HDM-induced apical CX3CL1 release, heat inactivation or cysteine protease inhibition completely blocked CX3CL1 shedding. The HDM effect was via enzymatic cleavage of CX3CL1, not PAR-2 activation, yielding a product mitogenic for smooth muscle cells. Extracts of Alternaria fungus caused similar CX3CL1 shedding. We have identified a novel mechanism whereby allergenic proteases cleave CX3CL1 from the apical epithelial surface to yield a biologically active product. RV16 infection augmented HDM-induced CX3CL1 shedding-this may contribute to synergy between allergen exposure and RV infection in triggering asthma exacerbations and airway remodeling.

  2. Performance of a C{sub 60}{sup +} ion source on a dynamic SIMS instrument

    Energy Technology Data Exchange (ETDEWEB)

    Fahey, Albert J. [Surface and Microanalysis Science Division, National Institute of Standards and Technology, 100 Bureau Dr. Stop 8371, Gaithersburg, MD 20899-8371 (United States)]. E-mail: albert.fahey@nist.gov; Gillen, Greg [Surface and Microanalysis Science Division, National Institute of Standards and Technology, 100 Bureau Dr. Stop 8371, Gaithersburg, MD 20899-8371 (United States); Chi, Peter [Surface and Microanalysis Science Division, National Institute of Standards and Technology, 100 Bureau Dr. Stop 8371, Gaithersburg, MD 20899-8371 (United States); Mahoney, Christine M. [Surface and Microanalysis Science Division, National Institute of Standards and Technology, 100 Bureau Dr. Stop 8371, Gaithersburg, MD 20899-8371 (United States)

    2006-07-30

    An IonOptika C{sub 60}{sup +} ion source has been fitted onto a CAMECA{sup 1} ims-4f. Stable ion beams of C{sub 60}{sup +} and C{sub 60}{sup 2+} have been obtained with typical currents approaching 20nA under conditions that allow for several days of source operation. The beam has been able to be focussed into a spot size of {approx}3{mu}m with an anode voltage of 10keV and scanning ion images have been acquired. We have performed analyses to characterize the performance of C{sub 60}{sup +} and C{sub 60}{sup 2+}. Depth profiles of a Cr-Ni multi-layer and polymer films with C{sub 60}{sup +} have produced excellent results. We have discovered that, under bombardment energies of <12keV on Si, C{sub 60}{sup +} will sputter material from the sample but will also produce deposition at a rate that exceeds the sputter rate. The performance of the source and our experiences with its operation will be discussed and some characteristic analysis data will be shown.

  3. Transmission properties of C{sub 60} ions through micro- and nano-capillaries

    Energy Technology Data Exchange (ETDEWEB)

    Tsuchida, Hidetsugu, E-mail: tsuchida@nucleng.kyoto-u.ac.jp [Quantum Science and Engineering Center, Kyoto University, Uji, Kyoto 611-0011 (Japan); Department of Nuclear Engineering, Kyoto University, Kyoto 615-8530 (Japan); Majima, Takuya [Quantum Science and Engineering Center, Kyoto University, Uji, Kyoto 611-0011 (Japan); Department of Nuclear Engineering, Kyoto University, Kyoto 615-8530 (Japan); Tomita, Shigeo [Institute of Applied Physics, University of Tsukuba, Tsukuba, Ibaraki 305-8573 (Japan); Sasa, Kimikazu [Tandem Accelerator Complex, University of Tsukuba, Tsukuba, Ibaraki 305-8577 (Japan); Narumi, Kazumasa; Saitoh, Yuichi; Chiba, Atsuya; Yamada, Keisuke [Takasaki Advanced Radiation Research Institute, Japan Atomic Energy Agency, Takasaki, Gunma 370-1292 (Japan); Hirata, Koichi [National Institute of Advanced Industrial Science and Technology (AIST), Tsukuba, Ibaraki 305-8565 (Japan); Shibata, Hiromi [Department of Nuclear Engineering, Kyoto University, Kyoto 615-8530 (Japan); Itoh, Akio [Quantum Science and Engineering Center, Kyoto University, Uji, Kyoto 611-0011 (Japan); Department of Nuclear Engineering, Kyoto University, Kyoto 615-8530 (Japan)

    2013-11-15

    We apply the capillary beam-focusing method for the C{sub 60} fullerene projectiles in the velocity range between 0.14 and 0.2 a.u. We study the C{sub 60} transmission properties through two different types of capillaries: (1) borosilicate glass microcapillary with an outlet diameter of 5.5 μm, and (2) Al{sub 2}O{sub 3} multi-capillary foil with a pore size of about 70 nm and a high aspect ratio of about 750. We measured the transmitted particle composition by using the electrostatic deflection method combined with the microchannel plate imaging technique. For the experiments with the single microcapillary, the main transmission component is found to be primary C{sub 60} beams that are focused in the area equal to the capillary outlet diameter. Minor components are charge-exchanged C{sub 60} ions and charged or neutral fragments (fullerene-like C{sub 60-2m} and small C{sub n} particles), and their fractions decrease with decreasing the projectile velocity. It is concluded that the C{sub 60} transmission fraction is considerably high for both types of the capillaries in the present velocity range.

  4. Effects of CuBr addition to CH3NH3PbI3(Cl) perovskite photovoltaic devices

    Science.gov (United States)

    Oku, Takeo; Ohishi, Yuya; Tanaka, Hiroki

    2018-01-01

    Effects of CuBr addition to perovskite CH3NH3PbI3(Cl) precursor solutions on photovoltaic properties were investigated. The CH3NH3Pb(Cu)I3(Cl,Br)-based photovoltaic devices were fabricated by a spin-coating technique, and the microstructures of the devices were investigated by X-ray diffraction, optical microscopy and scanning electron microscopy. Current density-voltage characteristics were improved by a small amount of CuBr addition, which resulted in improvement of the conversion efficiencies of the devices. The structure analysis showed decrease of unit cell volume and increase of Cu/Br composition by the CuBr addition, which would indicate the Cu/Br substitution at the Pb/I sites in the perovskite crystal, respectively.

  5. Photodissociation of C{sub 3}H{sub 5}Br and C{sub 4}H{sub 7}Br at 234 nm

    Energy Technology Data Exchange (ETDEWEB)

    Kim, Hyun Kook; Paul, Dababrata; Hong, Ki Ryong; Cho, Ha Na; Kim, Tae Kyu [Pusan National University, Busan (Korea, Republic of); Lee, Kyoung Seok [Korea Research Institute of Standards and Science, Daejeon (Korea, Republic of)

    2012-01-15

    The photodissociation dynamics of cyclopropyl bromide (C-3H{sub 5}Br) and cyclobutyl bromide (C{sub 4}H{sub 7}Br) at 234 nm was investigated. A two-dimensional photofragment ion-imaging technique coupled with a [2+1] resonance enhanced multiphoton ionization scheme was utilized to obtain speed and angular distributions of the nascent Br({sup 2}P{sub 3/2}) and Br*({sup 2}P{sub 1/2}) atoms. The recoil anisotropies for the Br and Br* channels were measured to be βBr = 0.92 ± 0.03 and βBr* = 1.52 ± 0.04 for C{sub 3}H{sub 5}Br and βBr = 1.10 ± 0.03 and βBr* = 1.49 ± 0.05 for C{sub 4}H{sub 7}Br. The relative quantum yield for Br was found to be ΦBr = 0.13 ± 0.03 and for C{sub 3}H{sub 5}Br and C{sub 4}H{sub 7}Br, respectively. The soft radical limit of the impulsive model adequately modeled the related energy partitioning. The nonadiabatic transition probability from the 3A' and 4A' potential energy surfaces was estimated and discussed.

  6. Concentration quenching of Eu{sup 2+} doped Ca{sub 2}BO{sub 3}Cl

    Energy Technology Data Exchange (ETDEWEB)

    Seed Ahmed, H.A.A. [Department of Physics, University of the Free State, Bloemfontein, ZA 9300 (South Africa); Department of Physics, University of Khartoum, Khartoum (Sudan); Swart, H.C. [Department of Physics, University of the Free State, Bloemfontein, ZA 9300 (South Africa); Bergman, Peber [Department of Physics, Chemistry and Biology, Linköping University, Linköping (Sweden); Kroon, R.E., E-mail: KroonRE@Uufs.ac.za [Department of Physics, University of the Free State, Bloemfontein, ZA 9300 (South Africa)

    2016-03-15

    Highlights: • Ca{sub 2}BO{sub 3}Cl doped with Eu{sup 2+} prepared by solid state reaction. • Concentration quenching studied by intensity and lifetime measurements. • Accurate determination of the critical transfer distance. • Interaction mechanism verified to be dipole–dipole interactions. - Abstract: With the aim of determining the concentration quenching mechanism of Eu{sup 2+} doped Ca{sub 2}BO{sub 3}Cl, a series of phosphors with a varied Eu{sup 2+} concentration (Ca{sub 2−x}BO{sub 3}Cl:xEu{sup 2+}) was synthesized by the solid state reaction method. The phase structure was determined by X-ray diffraction. Photoluminescence (PL) measurements showed broad excitation and emission signatures of the allowed f–d transition of Eu{sup 2+} ions. The PL emission intensity was found to be increased by increasing the concentration of Eu{sup 2+} ions up to x = 0.03 and then decreased as a result of the concentration quenching effect. The lifetime of the emission from the Eu{sup 2+} ions was measured and the decrease in the lifetime with increasing Eu{sup 2+} concentration confirmed that non-radiative energy transfer occurred between Eu{sup 2+} ions. From the luminescence data, the value of the critical transfer distance was calculated as 1.5 nm and the corresponding concentration quenching mechanism was verified to be a dipole–dipole interaction.

  7. Crystal growth and structure of the barium chloride nitrido-tantalate(V) Ba_3Cl_2TaN_3

    International Nuclear Information System (INIS)

    Blaschkowski, Bjoern; Duerr, Oliver; Reckeweg, Olaf; Schleid, Thomas

    2015-01-01

    Transparent, light yellow single crystals of the barium chloride nitridotantalate(V) Ba_3Cl_2TaN_3 (hexagonal, P6_3cm; a = 1507.39(8) pm, c = 632.98(3) pm, c/a = 0.420; Z = 6) are obtained by the reaction of the barium azide chloride Ba(N_3)Cl or its ternary decomposition products with the container wall of arc-welded tantalum ampoules at 900 C after four days. Its crystal structure displays one-dimensional chains "1_∞{[TaN_2_/_2N_2_/_1]"4"-} consisting of corner-sharing [TaN_4]"7"- tetrahedra (d(Ta-N) = 191-200 pm), which run along [001] and arrange as hexagonal rod packing. Charge compensation of these parallel "1_∞{[TaN_3]"4"-} strands occurs via Ba"2"+ cations and Cl"- anions erecting a three-dimensional network "3_∞{[Ba_3Cl_2]"4"+} (d(Ba-Cl) = 318-339 pm) with narrow channels apt to embed the chains. Several Ba-N contacts ranging between 264 and 319 pm secure the interconnection between both structural arrays and complete the coordination numbers of the Ba"2"+ cations to seven or eight. (Copyright copyright 2015 WILEY-VCH Verlag GmbH and Co. KGaA, Weinheim)

  8. Perturbative determination of c{sub SW} with Symanzik improved gauge action and stout smearing

    Energy Technology Data Exchange (ETDEWEB)

    Horsley, R. [Edinburgh Univ. (United Kingdom). School of Physics; Perlt, H.; Schiller, A. [Leipzig Univ. (Germany). Inst. fuer Theoretische Physik; Rakow, P.E.L. [Liverpool Univ. (United Kingdom). Theoretical Physics Dept., Dept. of Mathematical Sciences; Schierholz, G. [Deutsches Elektronen-Synchrotron (DESY), Hamburg (Germany)

    2007-10-15

    We determine the improvement factor c{sub SW} in one-loop lattice perturbation theory for the plaquette and Symanzik improved gauge actions. The fermionic action is O(a) clover improved with one-time stout smearing. c{sub SW} is derived from the one-loop correction to the quark-quark-gluon vertex in the off-shell regime. We give a first numerical value for the one-loop contribution to the non gauge-invariant improvement coefficient c{sub NGI} for the quark field using the plaquette action. A discussion of mean field improvement is included. (orig.)

  9. CH_3Cl, CH_2Cl_2, CHCl_3, and CCl_4: Infrared spectra, radiative efficiencies, and global warming potentials

    International Nuclear Information System (INIS)

    Wallington, Timothy J.; Pivesso, Bruno Pasquini; Lira, Alane Moura; Anderson, James E.; Nielsen, Claus Jørgen; Andersen, Niels Højmark; Hodnebrog, Øivind

    2016-01-01

    Infrared spectra for the title compounds were measured experimentally in 700 Torr of air at 295 K and systematically modeled in B3LYP, M06-2X and MP2 calculations employing various basis sets. Calibrated infrared spectra over the wavenumber range 600–3500 cm"−"1 are reported and combined with literature data to provide spectra for use in experimental studies and radiative transfer calculations. Integrated absorption cross sections are (units of cm"−"1 molecule"−"1): CH_3Cl, 660–780 cm"−"1, (3.89±0.19)×10"−"1"8; CH_2Cl_2, 650–800 cm"−"1, (2.16±0.11)×10"−"1"7; CHCl_3, 720–810 cm"−"1, (4.08±0.20)×10"−"1"7; and CCl_4, 730–825 cm"−"1, (6.30±0.31)×10"−"1"7. CH_3Cl, CH_2Cl_2, CHCl_3, and CCl_4 have radiative efficiencies of 0.004, 0.028, 0.070, and 0.174 W m"−"2 ppb"−"1 and global warming potentials (100 year horizon) of 5, 8, 15, and 1775, respectively. Quantum chemistry calculations generally predict larger band intensities than the experimental values. The best agreement with experiments is obtained in MP2(Full) calculations employing basis sets of at least triple-zeta quality augmented by diffuse functions. The B3LYP functional is found ill-suited for calculating vibrational frequencies and infrared intensities of halocarbons. - Highlights: • Infrared spectra reported for CH_3Cl, CH_2Cl_2, CHCl_3, and CCl_4. • REs of CH_3Cl, CH_2Cl_2, CHCl_3, and CCl_4 are 0.004, 0.028, 0.070, and 0.174 W m"−"2 ppb"−"1, respectively. • GWPs of CH_3Cl, CH_2Cl_2, CHCl_3, and CCl_4 are 5, 8, 15, and 1775, respectively.

  10. Heterogeneous catalytic epoxidation of C/sub 8/-C/sub 1/4 olefins by tert. -butyl hydroperoxide

    Energy Technology Data Exchange (ETDEWEB)

    Dahlmann, J; Hoeft, E; Boeden, H F; Dilcher, H

    1979-09-01

    Heterogeneous catalytic epoxidation of C/sub 8/-C/sub 14/ olefins by tert.-butyl hydroperoxide (TBHP) avoids large product losses to side reactions, associated with the use of homogeneous catalysts, such as Mo(CO)/sub 6/. With an unsupported MoO/sub 3/ catalyst, 48% TBHP conversion was achieved after one hour (vs. 24% after two hours for Mo(CO)/sub 6/) in 1-octene epoxidation at 90/sup 0/C and 2:1:3 octene/TBHP/toluene (solvent) molar ratio. The use of silica-supported catalysts, such as Bi/sub 9/PMo/sub 12/O/sub 52//30% SiO/sub 2/ (ACN, an industrial catalyst for acrylonitrile), MoO/sub 3//30% SiO/sub 2/ (D-1), 3MoO/sub 3/-Sb/sub 2/O/sub 5//50% SiO/sub 2/ (D-2), or 2MoO/sub 3/-As/sub 2/O/sub 3//50% SiO/sub 2/ (D-3) increased the conversion to 68, 67, 70, and 73%, respectively, with up to 95-99% selectivities for the epoxide. Under optimum conditions of 3:1 olefin/TBHP, 110/sup 0/C, and 2-4 g/l. catalyst, TBHP conversions in epoxidation of 1-tetradecene in a batch reactor over ACN, D-2, and D-3 after two hours were 94, 88, and 91%, respectively, but they decreased to 52, 78, and 79%, respectively, after five two-hour operating cycles. In epoxidation of 1-decene or a mixture of decene isomers (a model for the industrial olefin mixtures obtained by paraffin dehydrogenation via the Parex process) carried out in a continuous flow reactor over the D-3 catalyst at 90/sup 0/-110/sup 0/C, stable catalytic activities with TBHP conversions of approx. 90% and 90-96% selectivities for epoxides were observed for about 900 hr.

  11. Spin-glass state in the mixed system (Co1-xFex)2(OH)3Cl on deformed pyrochlore lattice

    International Nuclear Information System (INIS)

    Fujihala, M.; Hagihala, M.; Zheng, X.G.; Kawae, T.

    2009-01-01

    Magnetic interactions in a new geometrically frustrated system (Co 1-x Fe x ) 2 (OH) 3 Cl are investigated using magnetic susceptibility and μSR study. While Co 2 (OH) 3 Cl is ferromagnetic and Fe 2 (OH) 3 Cl antiferromagnetic, the partially substituted series (Co 1-x Fe x ) 2 (OH) 3 Cl show spin-glass behaviours, wherein ferromagnetic interactions prevail for low Fe concentration and antiferromagnetic ones prevail for high Fe concentration. In special, analysis of the AC magnetic susceptibility and ZF-μ + SR for the x=0.5 sample suggest that CoFe(OH) 3 Cl has both features of chemically disordered random spin glass and geometrically frustrated spin glass. It is also the first spin-glass system for the newly found geometric frustration series M 2 (OH) 3 X.

  12. Comparative study of electron-impact C(1s) core-excitation processes in C{sub 2} and C{sub 2}N{sub 2} molecules

    Energy Technology Data Exchange (ETDEWEB)

    Michelin, S.E. [Departamento de Fisica, Universidade Federal de Santa Catarina, 88040-900 Florianopolis, SC (Brazil)], E-mail: fsc1sem@fsc.ufsc.br; Mazon, K.T.; Arretche, F.; Tenfen, W.; Oliveira, H.L.; Falck, A.S.; Scopel, M.A.; Silva, L.S.S. da [Departamento de Fisica, Universidade Federal de Santa Catarina, 88040-900 Florianopolis, SC (Brazil); Fujimoto, M.M. [Departamento de Fisica, Universidade Federal do Parana, 81531-990 Curitiba, PR (Brazil); Iga, I.; Lee, M.-T. [Departamento de Quimica, Universidade Federal de Sao Carlos, 13565-905, Sao Carlos, SP (Brazil)

    2009-04-15

    Distorted-wave approximation (DWA) is applied to study core-orbital excitations in C{sub 2}and C{sub 2}N{sub 2} molecules by electron impact. More specifically, we report calculated integral cross sections (ICS) for the X{sup 1}{sigma}{sub g}{sup +}{yields}{sup 1,3}{pi}{sub u}(1s{sigma}{sub u}{yields}1p{pi}{sub g}) and X{sup 1}{sigma}{sub g}{sup +}{yields}{sup 1,3}{pi}{sub g}(1s{sigma}{sub g}{yields}1p{pi}{sub g}) transitions in the C{sub 2}, and X{sup 1}{sigma}{sub g}{sup +}{yields}{sup 1,3}{pi}{sub g}(2s{sigma}{sub g}{yields}2p{pi}{sub g}) and X{sup 1}{sigma}{sub g}{sup +}{yields}{sup 1,3}{pi}{sub u}(2s{sigma}{sub u}{yields}2p{pi}{sub g}) transitions in the C{sub 2}N{sub 2} molecules in the 300-800 eV incident energy range. The comparison of the calculated ICS of these targets with the corresponding data for C{sub 2}H{sub 2} presented. Comparison is also made for the theoretical RI(3:1) ratios of these targets which are calculated by dividing the ICS for triplet transitions by the corresponding results for singlet transitions. The similarities and differences of these results, particularly the presence of the shape resonances at near excitation thresholds, are discussed. The influence of the atomic (localized) and molecular (delocalized) characters of the core orbitals on the core-excitation processes is also investigated. In addition, generalized oscillator strengths for the singlet core-orbital transitions are calculated at incident energy of 1290 eV for C{sub 2} and C{sub 2}N{sub 2}. A comparison with the existing theoretical and experimental data for C{sub 2}H{sub 2} is also presented.

  13. Possibility of gas sensor based on C{sub 20} molecular devices

    Energy Technology Data Exchange (ETDEWEB)

    Zhao, Wenkai [School of Physics and Optoelectronics Engineering, Ludong University, Yantai 264025 (China); Yang, Chuanlu, E-mail: yangchuanlu@126.com [School of Physics and Optoelectronics Engineering, Ludong University, Yantai 264025 (China); Zou, Dongqing [School of Physics, State Key Laboratory of Crystal Materials, Shandong University, Jinan 250100 (China); Sun, Zhaopeng [School of Physics and Optoelectronics Engineering, Ludong University, Yantai 264025 (China); Ji, Guomin [Electrical and Computer Engineering, The University of Oklahoma, Norman, Tulsa, OK 74078 (United States)

    2017-06-09

    We theoretically investigate the possibility of diatomic gas detection (NO, CO, O{sub 2}) by making use of the transport properties of the C{sub 20} molecular junctions. The calculations are performed by using nonequilibrium Green's function (NEGF) formalism in combination with density functional theory (DFT). In this work, we systematically study the most stable adsorption structural configurations, adsorption energy, and the transport properties on C{sub 20} molecular junctions with these diatomic gas molecules. It is found that NO and O{sub 2} gas molecule can be detected selectively. We suggest its possibility of nanosensors for highly sensitive and selective based on C{sub 20} molecular junction systems. - Highlights: • The most favorable adsorption site is investigated. • The mechanism of gas sensors is revealed. • NO and O{sub 2} gas molecules can be detected by C{sub 20} selectively.

  14. The dependence of electronic transport on compressive deformation of C{sub 60} molecule

    Energy Technology Data Exchange (ETDEWEB)

    Li, H. [Key Lab of Liquid Structure and Heredity of Materials, Ministry of Education, School of Materials Science and Engineering, Shandong University (China)], E-mail: lihuilmy@hotmail.com; Zhang, X.Q. [Physics Department, Ocean University of China, Qingdao (China)

    2008-06-02

    The dependence of electronic transport on compressive deformation of C{sub 60} molecule is studied theoretically in this work. Brenner's 'second generation' empirical potential is used to describe the many-body short-range interatomic interactions for C{sub 60} in the molecular dynamics simulations. Our results demonstrate that C{sub 60} can be compressed up to a strain {epsilon}=0.31 before collapsing. Electronic transport under an applied bias is calculated by using a self-consistent field approach coupled with non-equilibrium Green's function (NEGF) formalism. The transmission probability, conductance gap, and conductance spectrum are found to be sensitive to the compression. The peak value of conductance decreases with the increase of strain until the C{sub 60} is compressed up to a strain {epsilon}=0.31.

  15. Optical and photoelectrical studies of gold nanoparticle-decorated C{sub 60} films

    Energy Technology Data Exchange (ETDEWEB)

    Dmitruk, N.L., E-mail: dmitruk@isp.kiev.u [Institute for Physics of Semiconductors, National Academy of Sciences of Ukraine, 45 Nauki Prospect, Kyiv 03028 (Ukraine); Borkovskaya, O.Yu.; Mamykin, S.V.; Naumenko, D.O. [Institute for Physics of Semiconductors, National Academy of Sciences of Ukraine, 45 Nauki Prospect, Kyiv 03028 (Ukraine); Meza-Laguna, V. [Instituto de Ciencias Nucleares, Universidad Nacional Autonoma de Mexico (UNAM), Circuito Exterior, Ciudad Universitaria, A. P. 70-186, C. P. 04510 Mexico D.F. (Mexico); Basiuk Golovataya-Dzhymbeeva, E.V. [Centro de Ciencias Aplicadas y Desarrollo Tecnologico, Universidad Nacional Autonoma de Mexico (UNAM), Circuito exterior S/N Ciudad Universitaria, A. P. 70-186, C. P. 04510 Mexico D.F. (Mexico); Lee, I. Puente [Facultad de Quimica, UNAM, Circuito de la Investigacion Cientifica, Ciudad Universitaria, 04510 Mexico D.F. (Mexico)

    2010-01-01

    Optical and photoelectrical studies were performed on octane-1,8-dithiol cross-linked fullerene films, with supported gold nanoparticles (C{sub 60}-DT-Au). According to high-resolution transmission electron microscopy observations, the average size of obtained gold nanoparticles was about 5 nm, and the shape was spherical. The comparative investigation of optical properties of pristine and cross-linked with octane-1,8-dithiol C{sub 60} films, decorated with gold nanoparticles, found the difference in the extinction coefficient spectra, which was observed also in the photocurrent spectra of barrier heterostructure Au/C{sub 60}/Si. The analysis of dark current-voltage characteristics for Au/C{sub 60}/Si heterostructures showed that the model for them includes the barrier at the C{sub 60}/Si interface and internal barriers in the C{sub 60} layer, caused by the trapping centers. The hopping mechanism of the current transport in the C{sub 60} layer was supplemented with the Poole-Frenkel emission process on these centers, with the barrier height greater for the fullerene C{sub 60} film cross-linked with octane-1,8-dithiol.

  16. A SARS-coronovirus 3CL protease inhibitor isolated from the marine sponge Axinella cf. corrugata: structure elucidation and synthesis

    International Nuclear Information System (INIS)

    Lira, Simone P. de; Seleghim, Mirna H.R.; Berlinck, Roberto G.S.

    2007-01-01

    Two coumarin derivatives, esculetin-4-carboxylic acid methyl ester (1) and esculetin-4- carboxylic acid ethyl ester (2), have been isolated from the marine sponge Axinella cf. corrugata. Structure determination included analysis of spectroscopic data and total synthesis of compound 2. These are the first coumarin derivatives isolated from a marine sponge. The ethyl ester 2 was found to be an in vitro inhibitor of SARS 3CL-protease and an effective inhibitor of SARS-CoV replication in Vero cells at non-cytotoxic concentrations. (author)

  17. Fate of citalopram during water treatment with O3, ClO2, UV and fenton oxidation

    DEFF Research Database (Denmark)

    Hörsing, Maritha; Kosjek, Tina; Andersen, Henrik Rasmus

    2012-01-01

    In the present study we investigate the fate of citalopram (CIT) at neutral pH using advanced water treatment technologies that include O3, ClO2 oxidation, UV irradiation and Fenton oxidation. The ozonation resulted in 80% reduction after 30 min treatment. Oxidation with ClO2 removed >90% CIT...... at a dosage of 0.1 mg L−1. During UV irradiation 85% reduction was achieved after 5 min, while Fenton with addition of 14 mg L−1 (Fe2+) resulted in 90% reduction of CIT. During these treatment experiments transformation products (TPs) were formed from CIT, where five compounds were identified by using high...

  18. Metabolic and morphological alterations induced by proteolysis-inducing factor from Walker tumour-bearing rats in C{sub 2}C{sub 12} myotubes

    Energy Technology Data Exchange (ETDEWEB)

    Yano, Claudia L; Ventrucci, Gislaine [Departamento de Fisiologia e Biofísica, Instituto de Biologia, Universidade Estadual de Campinas (UNICAMP), CP 6109, 13083-970, Campinas, São Paulo (Brazil); Field, William N; Tisdale, Michael J [Cancer Research Laboratory, Pharmaceutical Sciences Research Institute, Aston University, Birmingham, B4 7ET (United Kingdom); Gomes-Marcondes, Maria Cristina C [Departamento de Fisiologia e Biofísica, Instituto de Biologia, Universidade Estadual de Campinas (UNICAMP), CP 6109, 13083-970, Campinas, São Paulo (Brazil)

    2008-01-28

    Patients with advanced cancer suffer from cachexia, which is characterised by a marked weight loss, and is invariably associated with the presence of tumoral and humoral factors which are mainly responsible for the depletion of fat stores and muscular tissue. In this work, we used cytotoxicity and enzymatic assays and morphological analysis to examine the effects of a proteolysis-inducing factor (PIF)-like molecule purified from ascitic fluid of Walker tumour-bearing rats (WF), which has been suggested to be responsible for muscle atrophy, on cultured C{sub 2}C{sub 12} muscle cells. WF decreased the viability of C{sub 2}C{sub 12} myotubes, especially at concentrations of 20–25 μg.mL{sup -1}. There was an increase in the content of the pro-oxidant malondialdehyde, and a decrease in antioxidant enzyme activity. Myotubes protein synthesis decreased and protein degradation increased together with an enhanced in the chymotrypsin-like enzyme activity, a measure of functional proteasome activity, after treatment with WF. Morphological alterations such as cell retraction and the presence of numerous cells in suspension were observed, particularly at high WF concentrations. These results indicate that WF has similar effects to those of proteolysis-inducing factor, but is less potent than the latter. Further studies are required to determine the precise role of WF in this experimental model.

  19. Transplantation of CX3CL1-expressing mesenchymal stem cells provides neuroprotective and immunomodulatory effects in a rat model of retinal degeneration.

    Science.gov (United States)

    Huang, Libin; Xu, Wei; Xu, Guoxing

    2013-08-01

    To investigate the neuroprotective and immunomodulatory effects of mesenchymal stem cells (MSCs) engineered to secrete CX3CL1 on the light-injured retinal structure and function. Normal MSCs and CX3CL1-expressing MSCs (CX3CL1-MSCs) were transplanted into the subretinal space of light-injured rats. By ERG and TUNEL methods, their rescue effect of the host retina was compared with untreated light-injured and vehicle-injected rats. Activated microglia in the retina were stained by ED-1 antibody, and Western blot was performed to quantify cytokines secreted by the retina post-transplantation. ERG analysis showed better function in CX3CL1-MSC-injected group than other groups at 21 days after transplantation (p < 0.05). CX3CL1-MSCs inhibited apoptosis of the retinal cells and microglial activation. Neurotrophic factors expression in host retina that received CX3CL1-MSCs was stronger than in the retina that received normal MSCs. Conversely, the expression of proinflammatory factors was downregulated. CX3CL1-MSCs subretinal transplantation may enhance protective effect against light-induced retinal degeneration.

  20. Heat and Mass Transfer during Solid-Liquid Phase Transition of n-Alkanes in the C{sub 16} to C{sub 19} Range

    Energy Technology Data Exchange (ETDEWEB)

    Holmen, Rune

    2002-07-01

    The main goal of this project has been to study heat and mass transfer during solid-liquid phase transition of n-alkanes in the in the C{sub 16} to C{sub 19} range. Phase transitions of both mixtures and pure components have been investigated. All experiments and simulations have been performed without any convection. Thermal conductivities have been determined at the melting point for solid and liquid unbranched alkanes ranging from C{sub 16} to C{sub 19}. An assessment of the error of the method has been performed. The measurements of solid conductivities are in accordance with measurements reported previously and confirm the applicability of the method. Liquid conductivities are higher than extrapolated values from the literature. The enhanced conductivity is believed to be caused by structural changes close to the melting point which is not taken into account when extrapolating values from the literature. Experiments have been performed for the purpose of investigating the freezing of mixtures of n-alkanes in the C{sub 16}-C{sub 19} range. The positions of the solid-liquid interfaces have been measured as freezing occurred. Calculations of the ratio of liquid and solid conductivities show that the solid structure of mixtures of the investigated n-alkanes is predominantly in a rotator structure at the temperatures investigated. There are indications of a transformation into an orthorhombic structure at lower temperatures. The temperatures on the solid-liquid interface have been measured, and compared with calculated values from chapter 4. The temperature of the interface is represented better by the measured interfacial temperatures than by the calculated interfacial temperatures. The experimental results indicate that the diffusion of heat is the limiting mechanism of phase transition. This result in a homogeneous liquid composition. A numerical model has been developed in order to simulate the experimental freezing of mixtures. The model represents the results

  1. CX3CR1 is expressed by human B lymphocytes and mediates [corrected] CX3CL1 driven chemotaxis of tonsil centrocytes.

    Directory of Open Access Journals (Sweden)

    Anna Corcione

    Full Text Available BACKGROUND: Fractalkine/CX(3CL1, a surface chemokine, binds to CX(3CR1 expressed by different lymphocyte subsets. Since CX(3CL1 has been detected in the germinal centres of secondary lymphoid tissue, in this study we have investigated CX(3CR1 expression and function in human naïve, germinal centre and memory B cells isolated from tonsil or peripheral blood. METHODOLOGY/PRINCIPAL FINDINGS: We demonstrate unambiguously that highly purified human B cells from tonsil and peripheral blood expressed CX(3CR1 at mRNA and protein levels as assessed by quantitative PCR, flow cytometry and competition binding assays. In particular, naïve, germinal centre and memory B cells expressed CX(3CR1 but only germinal centre B cells were attracted by soluble CX(3CL1 in a transwell assay. CX(3CL1 signalling in germinal centre B cells involved PI3K, Erk1/2, p38, and Src phosphorylation, as assessed by Western blot experiments. CX(3CR1(+ germinal centre B cells were devoid of centroblasts and enriched for centrocytes that migrated to soluble CX(3CL1. ELISA assay showed that soluble CX(3CL1 was secreted constitutively by follicular dendritic cells and T follicular helper cells, two cell populations homing in the germinal centre light zone as centrocytes. At variance with that observed in humans, soluble CX(3CL1 did not attract spleen B cells from wild type mice. OVA immunized CX(3CR1(-/- or CX(3CL1(-/- mice showed significantly decreased specific IgG production compared to wild type mice. CONCLUSION/SIGNIFICANCE: We propose a model whereby human follicular dendritic cells and T follicular helper cells release in the light zone of germinal centre soluble CX(3CL1 that attracts centrocytes. The functional implications of these results warrant further investigation.

  2. Morphology impact on oxygen sensing ability of Ru(dpp){sub 3}Cl{sub 2} containing biocompatible polymers

    Energy Technology Data Exchange (ETDEWEB)

    Zhao, Susan Y.; Harrison, Benjamin S., E-mail: bharriso@wakehealth.edu

    2015-08-01

    Especially for tissue engineering applications, the diffusion of oxygen is a critical factor affecting spatial distribution and migration of cells. The cellular oxygen demand also fluctuates depending on tissue type and growth phase. Sensors that determine dissolved oxygen levels under biological conditions provide critical metabolic information about the growing cells as well as the state of the tissue culture within the tissue scaffold. This work focused on the effect of the scaffold morphology on the oxygen sensing response time. It was found that electrospun scaffolds had a faster oxygen-sensing response time than their bulk film counterparts. Tris-(4,7-diphenyl-1,10-phenanthroline) ruthenium (II) dichloride doped electrospun fiber mats of polycaprolactone (PCL) were found to be the most responsive to the presence of oxygen, followed by polyethylene (PEO) glycol mats. Systems containing poly vinyl alcohol were found to be the least responsive. This would suggest that, out of all the polymers tested, PCL and PEO are the most suitable biomaterials for oxygen-sensing applications. - Highlights: • Ru(DPP){sub 3}Cl{sub 2} was blended into common biocompatible polymers such as PEO, PCL, and PVA. • Oxygen sensing was more responsive when polymers were electrospun compared to bulk. • Electrospun PEO and PCL with Ru(dpp){sub 3}Cl{sub 2} showed similar oxygen sensing responses. • PVA showed a slight improvement in oxygen sensing rate when electrospun.

  3. Few-layer and symmetry-breaking effects on the electrical properties of ordered CF3Cl phases on graphene

    Science.gov (United States)

    Morales-Cifuentes, Josue; Wang, Yilin; Reutt-Robey, Janice; Einstein, T. L.

    2014-03-01

    An effective pseudopotential mechanism for breaking the inherent sub-lattice symmetry of graphene has been studied using DFT calculations on hexagonal boron nitride. Electrical detection of CF3Cl phase transitions on graphene shows the existence of a commensurate ordered phase in which this can be tested. We study the electronic properties of this phase using VASP ver 5.3.3, with ab initio van der Waals density functionals (vdW-DF1 and vdW-DF2). Consistent with a physisorbed phase, binding energies and charge transfer per CF3Cl molecule are calculated to be on the order of 280meV and 0.01e, respectively. By exploring different coverages and orientations of this ordered phase we are able to open a band gap in some configurations; said gap is in the range of 8 to 80meV depending on the strength of the effective pseudopotential. Furthermore, we calculate the screening of these effects in bi-layer and tri-layer graphene. Work supported by NSF-MRSEC at UMD, grant DMR 05-20471 and NSF-CHE 13-05892.

  4. Production of levulinic acid, furfural, and gamma valerolactone from C.sub.5 and C.sub.6 carbohydrates in mono- and biphasic systems using gamma-valerolactone as a solvent

    Science.gov (United States)

    Dumesic, James A.; Alonso, David Martin; Gurbuz, Elif I.; Wettstein, Stephanie G.

    2013-03-19

    A method to make levulinic acid (LA), furfural, or gamma-valerolactone (GVL). React cellulose (and/or other C.sub.6 carbohydrates) or xylose (and/or other C.sub.5 carbohydrates) or combinations thereof in a monophasic reaction medium comprising GVL and an acid; or (ii) a biphasic reaction system comprising an organic layer comprising GVL, and a substantially immiscible aqueous layer. At least a portion of the cellulose (and/or other C.sub.6 carbohydrates), if present, is converted to LA and at least a portion of the xylose (and/or other C.sub.5 carbohydrates), if present, is converted into furfural.

  5. Tribomechanical behavior of B{sub 4}C{sub p} reinforced Al 359 composites

    Energy Technology Data Exchange (ETDEWEB)

    Ramasamy, Deivasigamani; Rathanasamy, Rajasekar [Kongu Engineering College, Tamil Nadu (India). Dept. of Mechanical Engineering; Subramanian, Mohan Kumar; Kaliyannan, Gobinath Velu [PAAVAI Engineering College, Tamil Nadu (India). Dept. of Mechatronics Engineering; Palaniappan, Sathish Kumar [Indian Institute of Technology, Kharagpur, West Bengal (India); Durairaj, Jayanth

    2017-03-01

    n the present investigation, the influence of B{sub 4}C{sub p} particles on the mechanical and tribological behavior of Al 359 composites has been studied. B{sub 4}C{sub p} particle reinforced Al 359 composite samples were prepared by stir casting process. Hardness, tensile strength and wear behavior of the composites were studied and compared with a control specimen. Hardness of B{sub 4}C{sub p} particles reinforced Al 359 matrix increases compared to base matrix due to the presence of the ceramic phase. Coefficient of friction considerably increases with up to 20 wt.-% addition of B{sub 4}C{sub p} in base matrix. Specimens were subjected to wear tests under different load conditions and the following five different wear mechanisms such as wear groove, abrasion, delamination, oxidation and plastic deformation were evaluated. The abrasion results prove the increase in wear resistance of B{sub 4}C{sub p} reinforced composites compared to a control specimen.

  6. The role of carbonic anhydrase in C>4 photosynthesis

    Energy Technology Data Exchange (ETDEWEB)

    Studer, Anthony [Life Sciences Research Foundation, Baltimore, MD (United States)

    2015-10-01

    Current pressures on the global food supply have accelerated the urgency for a second green revolution using novel and sustainable approaches to increase crop yield and efficiency. This proposal outlines experiments to address fundamental questions regarding the biology of C>4 photosynthesis, the method of carbon fixation utilized by the most productive food, feed and bioenergy crops. Carbonic anhydrase (CA) has been implicated in multiple cellular functions including nitrogen metabolism, water use efficiency, and photosynthesis. CA catalyzes the first dedicated step in C>4 photosynthesis, the hydration of CO2 into bicarbonate, and is potentially rate limiting in C>4 grasses. Using insertional mutagenesis, we have generated CA mutants in maize, and propose the characterization of these mutants using phenotypic, physiological, and transcriptomic profiling to assay the plant’s response to altered CA activity. In addition, florescent protein tagging experiments will be employed to study the subcellular localization of CA paralogs, providing critical data for modeling carbon fixation in C>4 plants. Finally, I propose parallel experiments in Setaria viridis to explore its relevance as model C>4 grass. Using a multifaceted approach, this proposal addresses important questions in basic biology, as well as the need for translation research in response to looming global food challenges.

  7. Syntheses, crystal structures and characterizations of BaZn(SeO3)2 and BaZn(TeO3)Cl2

    International Nuclear Information System (INIS)

    Jiang Hailong; Feng Meiling; Mao Jianggao

    2006-01-01

    Two new barium zinc selenite and tellurite, namely, BaZn(SeO 3 ) 2 and BaZn(TeO 3 )Cl 2 , have been synthesized by the solid state reaction. The structure of BaZn(SeO 3 ) 2 features double chains of [Zn(SeO 3 ) 2 ] 2- anions composed of four- and eight-member rings which are alternatively along a-axis. The double chains of [Zn 2 (TeO 3 ) 2 Cl 3 ] 3- anions in BaZn(TeO 3 )Cl 2 are formed by Zn 3 Te 3 rings in which each tellurite group connects with three ZnO 3 Cl tetrahedra. BaZn(SeO 3 ) 2 and BaZn(TeO 3 )Cl 2 are wide bandgap semiconductors based on optical diffuse reflectance spectrum measurements. -- Graphical abstract: Two new barium zinc selenite and tellurite, namely, BaZn(SeO 3 ) 2 and BaZn(TeO 3 )Cl 2 , have been synthesized by solid state reaction. The structure of BaZn(SeO 3 ) 2 features 1D double chains of [Zn(SeO 3 ) 2 ] 2- anions composed of four- and eight-member rings which are alternatively along a-axis. The 1D double chains of [Zn 2 (TeO 3 ) 2 Cl 3 ] 3- anions in BaZn(TeO 3 )Cl 2 are formed by Zn 3 Te 3 rings in which each tellurite group connects with one ZnO 3 Cl and two ZnO 2 Cl 2 tetrahedra. BaZn(SeO 3 ) 2 and BaZn(TeO 3 )Cl 2 are wide bandgap semiconductors based on optical diffuse reflectance spectrum measurements

  8. Highly crystalline mesoporous C{sub 60} with ordered pores. A class of nanomaterials for energy applications

    Energy Technology Data Exchange (ETDEWEB)

    Benzigar, Mercy R.; Joseph, Stalin; Ilbeygi, Hamid [Future Industries Institute (FII), Division of Information Technology Energy and Environment (DivITEE), University of South Australia, Adelaide, SA (Australia); Park, Dae-Hwan; Talapaneni, Siddulu Naidu [Global Innovative Center for Advanced Nanomaterials (GICAN), Faculty of Engineering and Built Environment, The University of Newcastle, Callaghan, NSW (Australia); Sarkar, Sujoy; Chandra, Goutam; Umapathy, Siva; Srinivasan, Sampath [Department of Inorganic and Physical Chemistry and Department of Instrumentation and Applied Physics, Indian Institute of Science (IISc), Bangalore (India); Vinu, Ajayan [Future Industries Institute (FII), Division of Information Technology Energy and Environment (DivITEE), University of South Australia, Adelaide, SA (Australia); Global Innovative Center for Advanced Nanomaterials (GICAN), Faculty of Engineering and Built Environment, The University of Newcastle, Callaghan, NSW (Australia)

    2018-01-08

    Highly ordered mesoporous C{sub 60} with a well-ordered porous structure and a high crystallinity is prepared through the nanohard templating method using a saturated solution of C{sub 60} in 1-chloronaphthalene (51 mg mL{sup -1}) as a C{sub 60} precursor and SBA-15 as a hard template. The high solubility of C{sub 60} in 1-chloronaphthalene helps not only to encapsulate a huge amount of the C{sub 60} into the mesopores of the template but also supports the oligomerization of C{sub 60} and the formation of crystalline walls made of C{sub 60}. The obtained mesoporous C{sub 60} exhibits a rod-shaped morphology, a high specific surface area (680 m{sup 2} g{sup -1}), tuneable pores, and a highly crystalline wall structure. This exciting ordered mesoporous C{sub 60} offers high supercapacitive performance and a high selectivity to H{sub 2}O{sub 2} production and methanol tolerance for ORR. This simple strategy could be adopted to make a series of mesoporous fullerenes with different structures and carbon atoms as a new class of energy materials. (copyright 2018 Wiley-VCH Verlag GmbH and Co. KGaA, Weinheim)

  9. Room temperature inductively coupled plasma etching of InAs/InSb in BCl 3/Cl 2/Ar

    KAUST Repository

    Sun, Jian

    2012-10-01

    Inductively coupled plasma (ICP) etching of InAs and InSb at room temperature has been investigated using BCl 3/Cl 2/Ar plasma. Specifically, the etch rate and post-etching surface morphology were investigated as functions of the gas composition, ICP power, process pressure, and RF chuck power. An optimized process has been developed, yielding anisotropic etching and very smooth surfaces with roughnesses of 0.25 nm for InAs, and 0.57 nm for InSb, which is comparable with the surface of epi-ready polished wafers. The process provides moderate etching rates of 820 /min for InAs and 2800 /min for InSb, and the micro-masking effect is largely avoided. © 2012 Elsevier B.V. All rights reserved.

  10. Hydrogenation and Deuteration of C{sub 2}H{sub 2} and C{sub 2}H{sub 4} on Cold Grains: A Clue to the Formation Mechanism of C{sub 2}H{sub 6} with Astronomical Interest

    Energy Technology Data Exchange (ETDEWEB)

    Kobayashi, Hitomi; Kawakita, Hideyo [Koyama Astronomical Observatory, Kyoto Sangyo University Motoyama, Kamigamo, Kita-ku, Kyoto 603-8555 (Japan); Hidaka, Hiroshi; Hama, Tetsuya; Watanabe, Naoki [Institute of Low Temperature Science, Hokkaido University N19-W8, Kita-ku, Sapporo, Hokkaido 060-0819 (Japan); Lamberts, Thanja; Kästner, Johannes, E-mail: h_kobayashi@kyoto-nijikoubou.com [Institute for Theoretical Chemistry, University of Stuttgart, Pfaffenwaldring 55, D-70569 Stuttgart (Germany)

    2017-03-10

    We quantitatively investigated the hydrogen addition reactions of acetylene (C{sub 2}H{sub 2}) and ethylene (C{sub 2}H{sub 4}) on amorphous solid water (ASW) at 10 and 20 K relevant to the formation of ethane (C{sub 2}H{sub 6}) on interstellar icy grains. We found that the ASW surface enhances the reaction rates for C{sub 2}H{sub 2} and C{sub 2}H{sub 4} by approximately a factor of 2 compared to those on the pure-solid C{sub 2}H{sub 2} and C{sub 2}H{sub 4} at 10 K, probably due to an increase in the sticking coefficient and adsorption energy of the H atoms on ASW. In contrast to the previous proposal that the hydrogenation rate of C{sub 2}H{sub 4} is orders of magnitude larger than that of C{sub 2}H{sub 2}, the present results show that the difference in hydrogenation rates of C{sub 2}H{sub 2} and C{sub 2}H{sub 4} is only within a factor of 3 on both the surfaces of pure solids and ASW. In addition, we found the small kinetic isotope effect for hydrogenation/deuteration of C{sub 2}H{sub 2} and C{sub 2}H{sub 4} at 10 K, despite the requirement of quantum tunneling. At 20 K, the reaction rate of deuteration becomes even larger than that of hydrogenation. These unusual isotope effects might originate from a slightly larger number density of D atoms than H atoms on ASW at 20 K. The hydrogenation of C{sub 2}H{sub 2} is four times faster than CO hydrogenation and can produce C{sub 2}H{sub 6} efficiently through C{sub 2}H{sub 4} even in the environment of a dark molecular cloud.

  11. Equation of motion coupled cluster methods for electron attachment and ionization potential in fullerenes C{sub 60} and C{sub 70}

    Energy Technology Data Exchange (ETDEWEB)

    Bhaskaran-Nair, Kiran [Department of Physics and Astronomy, Louisiana State University, Baton Rouge, Louisiana 70802 (United States); Center for Computation and Technology, Louisiana State University, Baton Rouge, Louisiana 70803 (United States); Cain Department of Chemical Engineering, Louisiana State University, Baton Rouge, Louisiana 70803 (United States); Kowalski, Karol, E-mail: karol.kowalski@pnnl.gov [William R. Wiley Environmental Molecular Sciences Laboratory, Battelle, Pacific Northwest National Laboratory, K8-91, P.O.Box 999, Richland, Washington 99352 (United States); Moreno, Juana; Jarrell, Mark [Department of Physics and Astronomy, Louisiana State University, Baton Rouge, Louisiana 70802 (United States); Center for Computation and Technology, Louisiana State University, Baton Rouge, Louisiana 70803 (United States); Shelton, William A. [Center for Computation and Technology, Louisiana State University, Baton Rouge, Louisiana 70803 (United States); Cain Department of Chemical Engineering, Louisiana State University, Baton Rouge, Louisiana 70803 (United States)

    2014-08-21

    In both molecular and periodic solid-state systems there is a need for the accurate determination of the ionization potential and the electron affinity for systems ranging from light harvesting polymers and photocatalytic compounds to semiconductors. The development of a Green's function approach based on the coupled cluster (CC) formalism would be a valuable tool for addressing many properties involving many-body interactions along with their associated correlation functions. As a first step in this direction, we have developed an accurate and parallel efficient approach based on the equation of motion-CC technique. To demonstrate the high degree of accuracy and numerical efficiency of our approach we calculate the ionization potential and electron affinity for C{sub 60} and C{sub 70}. Accurate predictions for these molecules are well beyond traditional molecular scale studies. We compare our results with experiments and both quantum Monte Carlo and GW calculations.

  12. Fullerene (C{sub 60})/CdS nanocomposite with enhanced photocatalytic activity and stability

    Energy Technology Data Exchange (ETDEWEB)

    Cai, Qiang [Key Laboratory of Advanced Ceramics and Machining Technology, Ministry of Education, School of Materials Science and Engineering, Tianjin University, Tianjin 300072 (China); Hu, Zhuofeng, E-mail: st04hzhf@gmail.com [Department of Chemistry, The Chinese University of Hong Kong, Shatin, New Territories, Hong Kong (China); Zhang, Qian; Li, Boyuan [Key Laboratory of Advanced Ceramics and Machining Technology, Ministry of Education, School of Materials Science and Engineering, Tianjin University, Tianjin 300072 (China); Shen, Zhurui, E-mail: shenzhurui@tju.edu.cn [Key Laboratory of Advanced Ceramics and Machining Technology, Ministry of Education, School of Materials Science and Engineering, Tianjin University, Tianjin 300072 (China)

    2017-05-01

    Highlights: • C{sub 60}/CdS nanocomposite has been fabricated as a novel visible-light-driven photocatalyst. • It exhibits enhanced photocatalytic activity and photostability than that of pure CdS reference. • The C{sub 60} improved the charge separation and transfer of nanocomposite due to its high electron affinity. - Abstract: Herein, the fullerene (C{sub 60})/CdS nanocomposite has been fabricated by a facile one-pot hydrothermal method. Its photocatatlytic hydrogen (H{sub 2}) evolution rate and degradation efficiency of Rhodamine B (Rh B) are evaluated under visible light irradiation (λ ≥ 420 nm). The content of C{sub 60} has been changed from 0.4 wt% to 8 wt%, and the optimal value for photocatalytic activity is determined to be 0.4 wt%. The H{sub 2} evolution rate over this optimal sample reaches 1.73 mmol h{sup −1} g{sup −1} and its apparent degradation rate of Rh B is 0.089 min{sup −1} (degradation efficiency of 97% within 40 min), which is 2.3 times and 1.5 times compared to that of pure CdS reference. Moreover, the photocorrosion of CdS in composite is effectively suppressed, and its photocatalytic activity can be well maintained after three recycles (97.8% retaining for composite vs. 84.4% retaining for CdS). Then, the enhanced photocatalytic activity and stability of C{sub 60}/CdS nanocomposite are further studied by spectroscopic and electrochemical methods. Results show that the C{sub 60} species covering on the surface of CdS can efficiently accelerate the separation and transfer of photoexcited charge carriers, which can improve its activity, and reduce the photocorrosion of CdS.

  13. Occupied and unoccupied orbitals of C{sub 60} and C{sub 70} probed with C 1s emission and absorption

    Energy Technology Data Exchange (ETDEWEB)

    Carlisle, J.A.; Terminello, L.J.; Hudson, E.A. [Lawrence Berkeley National Lab., CA (United States)] [and others

    1997-04-01

    The aim of this work is to characterize the orbital structure of the fullerenes, and to pursue its evolution from a cluster to the infinite solid. For obtaining a complete picture of the electronic structure the authors compare a variety of experimental techniques, i.e. photoemission and core level emission for occupied orbitals and inverse photoemission and core level absorption for unoccupied orbitals. Their experimental results focus on optical probes involving the C 1s core level, i.e. absorption via transitions from the C 1s level into unoccupied {pi}* and {sigma}* orbitals and emission involving transitions from occupied orbitals into a C 1s hole. Due to the simplicity of the C 1s level there exist clear selection rules. For example, only transitions to and from orbitals with p-character are dipole-allowed. These results on the p-projected density of states are compared with inverse photoemission and photoemission results, where the selection rules are less definitive. In addition, a first-principles quasiparticle calculation of the density of states is used to assign the orbital features. The spectra from C{sub 60} and C{sub 70} are still far from their infinite analog, i.e., graphite, which is also measured with the same techniques. In order to determine the effect of electron transfer onto C{sub 60}, as in superconducting alkali fullerides, the authors are studying resonant emission of C{sub 60}. An electron is placed in the lowest unoccupied molecular orbital (LUMO) by optical absorption from the C 1s level and the C 1s emission detected in the presence of this spectator electron.

  14. Bacteriophage SP6 encodes a second tailspike protein that recognizes Salmonella enterica serogroups C{sub 2} and C{sub 3}

    Energy Technology Data Exchange (ETDEWEB)

    Gebhart, Dana; Williams, Steven R.; Scholl, Dean, E-mail: dean@avidbiotics.com

    2017-07-15

    SP6 is a salmonella phage closely related to coliphage K1-5. K1-5 is notable in that it encodes two polysaccharide-degrading tailspike proteins, an endosialidase that allows it to infect E. coli K1, and a lyase that enables it to infect K5 strains. SP6 is similar to K1-5 except that it encodes a P22-like endorhamnosidase tailspike, gp46, allowing it to infect group B Salmonella. We show here that SP6 can also infect Salmonella serogroups C{sub 2} and C{sub 3} and that a mutation in a putative second tailspike, gp47, eliminates this specificity. Gene 47 was fused to the coding region of the N-terminal portion of the Pseudomonas aeruginosa R2 pyocin tail fiber and expressed in trans such that the fusion protein becomes incorporated into pyocin particles. These pyocins, termed AvR2-SP47, killed serogroups C{sub 2} and C{sub 3}Salmonella. We conclude that SP6 encodes two tail proteins providing it a broad host range among Salmonella enterica. - Highlights: • SP6 is a “dual specificity” bacteriophage that encodes two different receptor binding proteins giving it a broad host range. • These receptor binding proteins can be used to re-target the spectrum of R-type bacteriocins to Salmonella enterica. • Both SP6 and the engineered R-type bacteriocins can kill the Salmonella serovars most associated with human disease making them attractive for development as antimicrobial agents.

  15. On the 'near to minimal' canonical realizations of the Lie algebra Csub(n)

    International Nuclear Information System (INIS)

    Havlicek, M.; Lassner, W.

    1975-01-01

    It is proved that canonical realizations of the Lie algebra Csub(n) in the quotient division ring Dsub(2(2n-2)) of the Weyl algebra Wsub(2(2n-2)) in 2n-2 quantum canonical pairs are, in a definite sense, related to the standard minimal one in Dsub(2n) contains Dsub(2(2n-2)). Further, in any realization of Csub(n) in Wsub(2(2n-1)) all Casimir operators are realized by multiples of identity element

  16. Bubble-point pressures of some selected methane + synthetic C{sub 6+} mixtures

    Energy Technology Data Exchange (ETDEWEB)

    Shariati, A.; Moshfeghian, M. [Shiraz Univ. (Iran, Islamic Republic of). Dept. of Chemical Engineering; Peters, C.J. [Delft Univ. of Technology (Netherlands). Lab. of Applied Thermodynamics and Phase Equilibria

    1998-03-01

    In this work, a series of bubble-point measurements were carried out on some synthetic C{sub 6+} mixtures in the presence of methane. These synthetic mixtures included alkanes, cycloalkanes, and aromatics. The experiments were carried out using the Cailletet apparatus, and bubble-point pressures were measured in a temperature range of 311--470 K. The corresponding pressures were predicted using the Peng-Robinson equation of state, and the relative errors were estimated. It is shown that such synthetic C{sub 6+} mixtures can be simulated reasonably well by this equation of state.

  17. Effects of C{sub 60} nanoparticle exposure on earthworms (Lumbricus rubellus) and implications for population dynamics

    Energy Technology Data Exchange (ETDEWEB)

    Ploeg, M.J.C. van der, E-mail: merel.vanderploeg@wur.n [Alterra, Wageningen UR, Droevendaalssesteeg 3, 6700 AA, Wageningen (Netherlands); Division of Toxicology, Wageningen University, Tuinlaan 5, 6703 HE, Wageningen (Netherlands); Baveco, J.M.; Hout, A. van der [Alterra, Wageningen UR, Droevendaalssesteeg 3, 6700 AA, Wageningen (Netherlands); Bakker, R. [RIKILT, Wageningen UR, Akkermaalsbos 2, 6708 WB, Wageningen (Netherlands); Rietjens, I.M.C.M. [Division of Toxicology, Wageningen University, Tuinlaan 5, 6703 HE, Wageningen (Netherlands); Brink, N.W. van den [Alterra, Wageningen UR, Droevendaalssesteeg 3, 6700 AA, Wageningen (Netherlands)

    2011-01-15

    Effects of C{sub 60} nanoparticles (nominal concentrations 0, 15.4 and 154 mg/kg soil) on mortality, growth and reproduction of Lumbricus rubellus earthworms were assessed. C{sub 60} exposure had a significant effect on cocoon production, juvenile growth rate and mortality. These endpoints were used to model effects on the population level. This demonstrated reduced population growth rate with increasing C{sub 60} concentrations. Furthermore, a shift in stage structure was shown for C{sub 60} exposed populations, i.e. a larger proportion of juveniles. This result implies that the lower juvenile growth rate due to exposure to C{sub 60} resulted in a larger proportion of juveniles, despite increased mortality among juveniles. Overall, this study indicates that C{sub 60} exposure may seriously affect earthworm populations. Furthermore, it was demonstrated that juveniles were more sensitive to C{sub 60} exposure than adults. - C{sub 60} nanoparticle exposure can affect Lumbricus rubellus populations.

  18. First-principle calculations on the structural and electronic properties of hard C{sub 11}N{sub 4}

    Energy Technology Data Exchange (ETDEWEB)

    Li, Dongxu, E-mail: lidongxu@hqu.edu.cn [College of Materials Science and Engineering, Huaqiao University, Xiamen 361021 (China); Shi, Jiancheng; Lai, Mengling; Li, Rongkai [College of Materials Science and Engineering, Huaqiao University, Xiamen 361021 (China); Yu, Dongli [State Key Laboratory of Metastable Materials Science and Technology, Yanshan University, Qinhuangdao 066004 (China)

    2014-09-15

    A graphite-like C{sub 11}N{sub 4} model was built by stacking graphene and a C{sub 3}N{sub 4} triazine layer and simulated by first principle calculations, which transfers to a diamond-like structure under high pressure. The structural, mechanical, and electronic properties of both materials were calculated. The elastic constants of both materials satisfy the Born-criterion. Furthermore, no imaginary frequencies were observed in phonon calculations. The diamond-like C{sub 11}N{sub 4} is semiconducting and consists of polyhedral and hollow C–N cages. The Vickers hardness of diamond-like C{sub 11}N{sub 4} was calculated to be 58 GPa. The phase transformation from graphite-like to diamond-like C{sub 11}N{sub 4} is proposed to occur at approximately 27.2 GPa based on the pressure-dependent enthalpy.

  19. Dissociative electron attachment to methyl chloride: A quasi-diatomic potential curve for the fragmentation of the metastable CH3Cl- anion

    International Nuclear Information System (INIS)

    Mach, P.; Urban, J.; Staemmler, V.

    2009-01-01

    Potential energy curves have been calculated for the dissociation of the neutral CH 3 Cl molecule and its negative ion into CH 3 + Cl and CH 3 +Cl - , respectively. The neutral molecule and the anion could be treated by means of standard wave function based quantum chemical ab initio methods for C-Cl distances larger than about 2.4 A, where CH 3 Cl - is a stable anion. In the present calculation MP3 and CCSD(T) were employed. At shorter C-Cl distances the CH 3 Cl - anion is only metastable and cannot be treated by such methods. We have applied a stabilization scheme, first proposed by Nestmann and Peyerimhoff, to stabilize the metastable anion by adding extra positive charges to the molecule. By this trick it was possible to generate the resonance energy E res and width Γ as functions of the C-Cl distance in the resonance regime between 1.5 and 2.5 A. The calculated values for the threshold energy E thresh and the exothermicity ΔE 0 of the DEA (dissociative electron attachment) process are in very good agreement with experiment; the vertical attachment energy (VAE) is smaller than its experimental counterpart

  20. Regular approach for generating van der Waals C{sub s} coefficients to arbitrary orders

    Energy Technology Data Exchange (ETDEWEB)

    Ovsiannikov, Vitali D [Department of Physics, Voronezh State University, 394006 Voronezh (Russian Federation); Mitroy, J [Faculty of Technology, Charles Darwin University, Darwin, NT 0909 (Australia)

    2006-01-14

    A completely general formalism is developed to describe the energy E{sup disp} = {sigma}{sub s}C{sub s}/R{sup s} of dispersion interaction between two atoms in spherically symmetric states. Explicit expressions are given up to the tenth order of perturbation theory for the dispersion energy E{sup disp} and dispersion coefficients C{sub s}. The method could, in principle, be used to derive the expressions for any s while including all contributing orders of perturbation theory for asymptotic interaction between two atoms. The theory is applied to the calculation of the complete series up to s = 30 for two hydrogen atoms in their ground state. A pseudo-state series expansion of the two-atom Green function gives rapid convergence of the series for radial matrix elements. The numerical values of C{sub s} are computed up to C{sub 30} to a relative accuracy of 10{sup -7} or better. The dispersion coefficients for the hydrogen-antihydrogen interaction are obtained from the H-H coefficients by simply taking the absolute magnitude of C{sub s}.

  1. On the possibility of considering the fullerene shell C{sub 60} as a conducting sphere

    Energy Technology Data Exchange (ETDEWEB)

    Amusia, M.Ya. [Racah Institute of Physics, Hebrew University, Jerusalem 91904 (Israel); Ioffe Physical-Technical Institute, St. Petersburg 194021 (Russian Federation); Baltenkov, A.S. [Arifov Institute of Electronics, Tashkent 700125 (Uzbekistan)]. E-mail: arkbalt@mail.ru

    2006-12-25

    The dynamical and static dipole polarizabilities of the C{sub 60} molecule have been calculated on the basis of the experimental data on the cross section of the fullerene photoabsorption. It has been shown that the fullerene shell in the static electric field behaves most likely as a set of separate carbon atoms rather than as a conducting sphere.

  2. Investigation of the CH3Cl + CN(-) reaction in water: Multilevel quantum mechanics/molecular mechanics study.

    Science.gov (United States)

    Xu, Yulong; Zhang, Jingxue; Wang, Dunyou

    2015-06-28

    The CH3Cl + CN(-) reaction in water was studied using a multilevel quantum mechanics/molecular mechanics (MM) method with the multilevels, electrostatic potential, density functional theory (DFT) and coupled-cluster single double triple (CCSD(T)), for the solute region. The detailed, back-side attack SN2 reaction mechanism was mapped along the reaction pathway. The potentials of mean force were calculated under both the DFT and CCSD(T) levels for the reaction region. The CCSD(T)/MM level of theory presents a free energy activation barrier height at 20.3 kcal/mol, which agrees very well with the experiment value at 21.6 kcal/mol. The results show that the aqueous solution has a dominant role in shaping the potential of mean force. The solvation effect and the polarization effect together increase the activation barrier height by ∼11.4 kcal/mol: the solvation effect plays a major role by providing about 75% of the contribution, while polarization effect only contributes 25% to the activation barrier height. Our calculated potential of mean force under the CCSD(T)/MM also has a good agreement with the one estimated using data from previous gas-phase studies.

  3. Sub-threshold excited Cl Kβ (K-V) x-ray fluorescence from CF3Cl molecule

    International Nuclear Information System (INIS)

    Perera, R.C.C.; Cowan, P.L.; Lindle, D.W.; LaVilla, R.E.

    1987-10-01

    With the availability of tunable synchrotron radiation sources, unoccupied molecular orbits (below vacuum level) can be selectively populated producing highly excited neutral molecules. X-ray fluorescence spectra from molecules were obtained with excitation below the ionization threshold and were observed to have significant intensity changes, absolute and relative energy position shifts and line width changes as compared to fluorescence spectra excited above the threshold. As an example, the Cl Kβ (K-V) emission spectra from CF 3 Cl vapor are presented. The energy shifts and intensity changes are explained in terms of perturbation effects due to the presence of an electron in an unoccupied molecular orbital. The narrow line widths obtained in the spectra excited below threshold are explained in terms of the ''effective'' hole production region in a core state limited by the broadening of the unoccupied level. The change in line widths as a function of below-threshold excitation energy is proposed as a novel technique to study the localized properties and reorganization effects of a hole in a core level. 10 refs., 4 figs., 1 tab

  4. Ion-exchange equilibrium of Fe3+-Cl- and UO22+-Cl- systems in a porous anion exchanger

    International Nuclear Information System (INIS)

    Takeda, Kunihiko; Kawakami, Fumiaki; Sasaki, Mitsunaga

    1985-01-01

    The ion-exchange equilibrium behavior of complex ions was investigatided in the systems of UO 2 2+ - Cl - and Fe 3+ - Cl - using an anion exchanger. It was performed by examining the dependency of adsorption distribution and selectivity of complexes on the micro structure of ion-exchangers, and temperature-dependency of selectivity. Changes in micropore structure of the ion-exchanger were found to have a significant effect on selectivity; the coefficient of selectivity and the average valence of the adsorbed species increased as the discrete pore ratio used as the index for pore structure decreased. In this study, equilibrium reactions were regarded as a sort of addition reaction for a easier analysis. This analysis based on the concept of addition chemical potential suggested that decreases in the discrete pore ratio were advantageous for the adsorption of complex ion species with higher valence, and average valence of the adsorbed species within the exchanger was shifted to the higher side. For this reason, it is assumed that the coefficient of selectivity became larger with a decrease in the discrete pore ratio. There is also a marked change in the coefficient of selectivity with temperature, and this becomes greater the higher the temperature. The ΔH of the present system accompanying the complex forming reaction is estimated to be 7 to 8 kcal/mol, and this value suggests that the temperature effect of the complex forming reaction contributes greatly to the change in selectivity with temperature. (author)

  5. Rb-intercalated C{sub 60} compounds studied by Inverse Photoemission Spectroscopy

    Energy Technology Data Exchange (ETDEWEB)

    Finazzi, M; Brambilla, A; Biagioni, P; Cattoni, A; Duo, L; Ciccacci, F; Braicovich, L [INFM and Dip di Fisica del Politecnico di Milano, Milano (Italy); Giovanelli, L; Goldoni, A [ELETTRA Basovizza (Italy)

    2004-07-01

    Full text: Since the discovery of superconductivity in alkali-doped solid C{sub 60}, the electronic structure of the host material (C{sub 60}) and the doped compounds (A{sub x}C{sub 60}, where A is an alkali metal), has been the subject of a considerable amount of work, both theoretical and experimental. The spectroscopic investigations of the alkali-doped C{sub 60} compounds has been mainly focussed on the valence states, while much less information is available on the unoccupied states. In particular, inverse photoemission data on the complete set of stable Rb{sub x}C{sub 60} compounds was, so far, still missing. We have performed Inverse Photoemission (IPE) spectroscopy on Rb{sub x}C{sub 60} compounds (x = 1, 3, 4, 6). IPE spectra were obtained using a band-pass photon detector (hv = 9.4 eV, FWHM = 0.7 eV) and scanning the kinetic energy of the electrons impinging on the sample. Rb was evaporated on C{sub 60} films (thickness = 6-12 atomic layers) grown in situ on a Cu(100) substrate. The temperature of the substrate was kept equal to T = 100 deg C, which is lower than the C{sub 60} sublimation temperature. The amount of Rb was checked by measuring the intensity of the C1s and Rb3d photoemission lines. After the required amount of Rb had been deposited, the samples were annealed to distillate the desired stable phase.

  6. Energy level alignment at C{sub 60}/DTDCTB/PEDOT:PSS interfaces in organic photovoltaics

    Energy Technology Data Exchange (ETDEWEB)

    Yoo, Jisu; Jung, Kwanwook; Jeong, Junkyeong; Hyun, Gyeongho [Institute of Physics and Applied Physics, Yonsei University, 50 Yonsei-ro, Seodaemun-gu, Seoul 03722 (Korea, Republic of); Lee, Hyunbok, E-mail: hyunbok@kangwon.ac.kr [Department of Physics, Kangwon National University, Chuncheon-si, Gangwon-do 24341 (Korea, Republic of); Yi, Yeonjin, E-mail: yeonjin@yonsei.ac.kr [Institute of Physics and Applied Physics, Yonsei University, 50 Yonsei-ro, Seodaemun-gu, Seoul 03722 (Korea, Republic of)

    2017-04-30

    Highlights: • The interfacial energy level alignment of C{sub 60}/DTDCTB/PEDOT:PSS was determined via in situ UPS and IPES measurements. • A large photovoltaic gap of 1.30 eV was evaluated between the DTDCTB donor and C{sub 60} acceptor. • A low hole extraction barrier of 0.42 eV from DTDCTB to PEDOT:PSS was evaluated. • The excellent electronic properties of DTDCTB with a narrow band gap were the source of its high OPV power conversion efficiencies. - Abstract: The electronic structure of a narrow band gap small molecule ditolylaminothienyl–benzothiadiazole–dicyanovinylene (DTDCTB), possessing a donor-acceptor-acceptor configuration, was investigated with regard to its application as an efficient donor material in organic photovoltaics (OPVs). The interfacial orbital alignment of C{sub 60}/DTDCTB/poly(3,4-ethylenedioxythiophene):poly(styrenesulfonate) (PEDOT:PSS) was determined using in situ ultraviolet photoelectron and inverse photoelectron spectroscopic methods. The ionization energy and electron affinity values of DTDCTB were measured to be 5.27 eV and 3.65 eV, respectively, and thus a very small transport gap of 1.62 eV was evaluated. Large band bending of DTDCTB on PEDOT:PSS was observed, resulting in a low hole extraction barrier. Additionally, the photovoltaic gap between the highest occupied molecular orbital level of the DTDCTB donor and the lowest unoccupied molecular orbital level of the C{sub 60} acceptor was estimated to be 1.30 eV, which is known to be the theoretical maximum open-circuit voltage in OPVs employing the C{sub 60}/DTDCTB active layer. The unique electronic structures of DTDCTB contributed toward the recently reported excellent power conversion efficiencies of OPVs containing a DTDCTB donor material.

  7. A theoretical study on the reaction of diazocompounds with C{sub 70} fullerene

    Energy Technology Data Exchange (ETDEWEB)

    Rostami, Zahra, E-mail: zahrarostami.pnu@gmail.com [Department of Chemistry, Payame Noor University (PNU), P. O. Box, 19395-3697 Tehran (Iran, Islamic Republic of); Hosseini, Javad [Department of Chemistry, Tuyserkan Branch, Islamic Azad University, Tuyserkan (Iran, Islamic Republic of); Panahyab, Ataollah [Young Researchers and Elites Club, Central Tehran Branch, Islamic Azad University, Tahran (Iran, Islamic Republic of)

    2017-02-01

    Highlights: • Functionalization of a C{sub 70} with diazocompounds was studied by DFT. • Stability [5,6]-fulleroids shows the same trend to that observed experimentally. • The reaction energy is in the range of −23.3 to −37.7 kcal/mol. • Orbital analysis explains the experimentally observed UV–vis spectrums. • Theoretical {sup 1}H NMR results are in excellent agreement with the experimental. - Abstract: Using density functional theory calculations, we investigated the chemical functionalization of a C{sub 70} fullerene with diazocompounds which has been reported experimentally. The results indicate that the [5,6]-bond of the apex of C{sub 70} is more reactive than the equatorial bonds toward the cycloaddition of the diazocompounds. The energetic stability of phenyl C{sub 71} butyric acid methyl ester (PCBM)-type [5,6]-fulleroids (products) shows the same trend (1 > 2 > 3 > 4) to that observed experimentally. The reaction energy for different isomers of [5,6]-fulleroids is in the range of −23.3 to −37.7 kcal/mol. Our frontier molecular orbital analysis explains the experimentally observed UV–vis spectrums and confirmed the formation of [5,6]-fulleroids rather than [6,6]-methanofullerenes. The electron–hole pair binding energy for C{sub 70} is calculated to be about 0.6 to 0.9 eV. Theoretical {sup 1}H-nuclear magnetic resonance (NMR), in good agreement with the corresponding experimental data, was used to more investigate the structure of the most stable complex.

  8. Prediction ofWater Quality Parameters (NO3, CL in Karaj Riverby Usinga Combinationof Wavelet Neural Network, ANN and MLRModels

    Directory of Open Access Journals (Sweden)

    T. Rajaee

    2016-10-01

    Full Text Available IntroductionThe water quality is an issue of ongoing concern. Evaluation of the quantity and quality of running waters is considerable in hydro-environmental management.The prediction and control of the quality of Karaj river water, as one of the important needed water supply sources of Tehran, possesses great importance. In this study, Performance of Artificial Neural Network (ANN, Wavelet Neural Network combination (WANN and multi linear regression (MLR models, to predict next month the Nitrate (NO3 and Chloride (CL ions of "gate ofBylaqan sluice" station located in Karaj River has been evaluated. Materials and MethodsIn this research two separate ANN models for prediction of NO3 and CL has been expanded. Each one of the parameters for prediction (NO3 / CL has been put related to the past amounts of the same time series (NO3 / CL and its amounts of Q in past months.From astatisticalperiod of10yearswas usedforthe input of the models. Hence 80% of entire data from (96 initial months of data as training set, next 10% of data (12 months and 10% of the end of time series (terminal 12 months were considered as for validation and test of the models, respectively. In WANNcombination model, the real monthly observed time series of river discharge (Q and mentioned qualityparameters(NO3 / CL were decomposed to some sub-time series at different levels by wavelet analysis.Then the decomposed quality parameters to predict and Q time series were used at different levels as inputs to the ANN technique for predicting one-step-ahead Nitrate and Chloride. These time series play various roles in the original time series and the behavior of each is distinct, so the contribution to the original time series varies from each other. In addition, prediction of high NO3 and CL values greater than mean of data that have great importancewere investigated by the models. The capability of the models was evaluated by Coefficient of Efficiency (E and the Root Mean Square

  9. Structural and magnetic properties of Co films on highly textured and randomly oriented C{sub 60} layers

    Energy Technology Data Exchange (ETDEWEB)

    Kim, Dong-Ok [Department of Physics, Soongsil University, Seoul 156-743 (Korea, Republic of); Choi, Jun Woo, E-mail: junwoo@kist.re.kr [Center for Spintronics Research, Korea Institute of Science and Technology, Seoul 136-791 (Korea, Republic of); Lee, Dong Ryeol, E-mail: drlee@ssu.ac.kr [Department of Physics, Soongsil University, Seoul 156-743 (Korea, Republic of)

    2016-03-01

    The structural and magnetic properties of Co/C{sub 60}/pentacene and Co/C{sub 60} thin film structures were investigated. Atomic force microscopy and x-ray reflectivity analysis show that the presence or absence of a pentacene buffer layer leads to a highly textured or randomly oriented C{sub 60} layer, respectively. A Co film deposited on a randomly oriented C{sub 60} layer penetrates into the C{sub 60} layer when it is deposited at a slow deposition rate. The Co penetration can be minimized, regardless of the Co deposition rate, by growth on a highly textured and nanostructured C{sub 60}/pentacene layer. Vibrating sample magnetometry measurements show that the saturation magnetization of Co/C{sub 60}/pentacene is significantly reduced compared to that of Co/C{sub 60}. On the other hand, the Co penetration does not seem to have an effect on the magnetic properties, suggesting that the structural properties of the Co and C{sub 60} layer, rather than the Co penetration into the organic C{sub 60} layer, are critical to the magnetic properties of the Co/C{sub 60}. - Highlights: • Structural and magnetic properties of metal(Co)-organic(C{sub 60}) interface is studied. • Highly textured C{sub 60} layer was grown on a pentacene buffer layer (C{sub 60}/pentacene). • Co penetration into the C{sub 60} is significantly suppressed in Co/C{sub 60}/pentacene. • The Co magnetization in Co/C{sub 60}/pentacene is reduced than that in Co/C{sub 60}.

  10. Structural organization of C{sub 60} fullerene, doxorubicin, and their complex in physiological solution as promising antitumor agents

    Energy Technology Data Exchange (ETDEWEB)

    Prylutskyy, Yu. I. [Taras Shevchenko National University of Kyiv (Ukraine); Evstigneev, M. P., E-mail: max-evstigneev@mail.ru [Belgorod State University, Department of Biology and Chemistry (Russian Federation); Cherepanov, V. V. [Institute of Physics of NAS of Ukraine (Ukraine); Kyzyma, O. A.; Bulavin, L. A.; Davidenko, N. A. [Taras Shevchenko National University of Kyiv (Ukraine); Scharff, P. [Ilmenau University of Technology (Germany)

    2015-01-15

    Specific features of structural self-organization of C{sub 60} fullerene (1 nm size range), antitumor antibiotic doxorubicin (Dox) and their complex in physiological solution (0.9 % NaCl) have been investigated by means of atomic-force microscopy, dynamic light scattering, and small-angle X-ray scattering. Significant ordering of the mixed system, C{sub 60} + Dox, was observed, suggesting the complexation between these drugs, and giving insight into the mechanism of enhancement of Dox antitumor effect on simultaneous administration with C{sub 60} fullerene.

  11. Optical and magneto-optical properties of the monoclinic phase of the C{sub 70} crystal

    Energy Technology Data Exchange (ETDEWEB)

    Yaghobi, Mojtaba [Islamic Azad University, Ayatollah Amoli Branch, Amol (Iran, Islamic Republic of); Koohi, Ardavan, E-mail: m.yaghoubi@iauamol.ac.i [Plasma Physics and Nuclear Fusion Research School, Nuclear Science and Technology Research Institute, AEOI, Tehran (Iran, Islamic Republic of)

    2010-12-15

    Using the Hartree-Fock (HF) single-excitation configuration interaction (CI) model in conjunction with the local field method, the dielectric tensor, birefringence coefficient, circular dichroism, refractive index and effects of spatial dispersion on the dispersion relation for transverse normal polariton waves of the monoclinic phase of the C{sub 70} crystal are calculated. Our results indicate that the anisotropy of the C{sub 70} molecule remains in C{sub 70} solids. Also, our results on the effect of spatial dispersion, compared with the non-dispersive case, indicate that the coupling of the transverse electromagnetic field with the first and second excitonic states is very weak.

  12. Comparison on Mechanical Properties of SA508 Gr.3 Cl.1, Cl.2, and Gr.4N Low Alloy Steels for Pressure Vessels

    Energy Technology Data Exchange (ETDEWEB)

    Kim, Min-Chul; Park, Sang-Gyu; Lee, Bong-Sang [Korea Atomic Energy Research Institute, Daejeon (Korea, Republic of); Lee, Ki-Hyoung [Korea Institute of Nuclear Safety, Daejeon (Korea, Republic of)

    2014-10-15

    In this study, microstructure and mechanical properties of SA508 Gr.3 Cl. 1, Cl.2, and Gr.4N low alloy steels are characterized to compare their properties. To evaluate the fracture toughness in the transition region, the master curve method according to ASTM E1921 was adopted in the cleavage transition region. Tensile tests and Charpy impact tests were also performed to evaluate the mechanical properties, and a microstructural investigation was carried out. The microstructure and mechanical properties of SA508 Gr.3 Cl.1, Cl2 and Gr.4N low alloy steels were characterized.. The predominant microstructure of SA508 Gr.4N model alloy is tempered martensite, while SA508 Gr.3 Cl.1 and Cl.2 steels show a typical tempered upper bainitic structure. SA508 Gr. 4N model alloy shows the best strength and transition behavior among the three SA508 steels. SA508 Gr.3 Cl.2 steel also has quite good strength, but there is a loss of toughness.

  13. Co-existence of long-range order and spin fluctuation in a new geometric frustration series M2(OH)3Cl

    International Nuclear Information System (INIS)

    Zheng, X.G.; Hagihala, Masato; Toriyi, Takato

    2007-01-01

    Recently, we observed the co-existence of a long-range magnetic order and spin fluctuation in a clean compound of clinoatacamite, Cu 2 (OH) 3 Cl (PRL95 (2005) 057201). The present work reports magnetic studies on other compounds of this transition metal series M 2 (OH) 3 Cl, where M represents three-dimensional (3D)-electron magnetic ions of Co 2+ , Fe 2+ , etc., respectively. The present study shows that this co-existence is a common feature of the M 2 Cl(OH) 3 series, no matter whether it is anti-ferromagnetic, as in the case of Fe 2 (OH) 3 Cl (T N =15 K), or ferromagnetic, as in the case of Co 2 (OH) 3 Cl (T C =10.5 K). These compounds show a 3D network of corner-sharing tetrahedrons for the magnetic ions. The tetrahedron is slightly tilted with roughly 10% longer distance between the M-M bonded by Cl than those bonded by O and this distortion is suspected to be responsible for the partial order. This research suggests that the transition metal hydroxyhalide M 2 Cl(OH) 3 series are new geometric frustration system on tetrahedral lattice for d-electron spins

  14. Concentration quenching of Eu2+ in a thermal-stable yellow phosphor Ca2BO3Cl:Eu2+ for LED application

    International Nuclear Information System (INIS)

    Zhang Xinguo; Zhang Jilin; Dong Zhiyue; Shi Jianxin; Gong Menglian

    2012-01-01

    A piece-shaped phosphor Ca 2 BO 3 Cl: Eu 2+ was synthesized by solid-state reaction method. This phosphor exhibited wide absorption in ultra-violet and visible range, and bright yellow emission band centering at 570 nm. The concentration quenching mechanism was verified to be a dipole–dipole interaction, and its critical transfer distance was about 17 Å by both calculated crystal structural method and experimental spectral method. This phosphor has a good thermal stability with a quenching temperature (T 1/2 ) of 200 °C. Yellow and white LEDs were fabricated with this phosphor and near UV chips, and the yellow LED has a high color purity of 97.0% and promising current tolerant property, while the white LED shows a luminous efficiency of 11.68 lm/W. - Highlights: ► Broadband excitable and strong yellow-emitting Ca 2 BO 3 Cl: Eu 2+ phosphor is obtained by solid state reaction. ► Concentration quenching mechanism of Ca 2 BO 3 Cl: Eu 2+ is dipole–dipole interaction. ► Quenching temperature (T 1/2 ) of Ca 2 BO 3 Cl: Eu 2+ is at 200 °C. ► As synthesized material can be used for LED phosphor application.

  15. Fibroblast growth factor receptor 1 activation in mammary tumor cells promotes macrophage recruitment in a CX3CL1-dependent manner.

    Directory of Open Access Journals (Sweden)

    Johanna R Reed

    Full Text Available Tumor formation is an extensive process requiring complex interactions that involve both tumor cell-intrinsic pathways and soluble mediators within the microenvironment. Tumor cells exploit the intrinsic functions of many soluble molecules, including chemokines and their receptors, to regulate pro-tumorigenic phenotypes that are required for growth and progression of the primary tumor. Previous studies have shown that activation of inducible FGFR1 (iFGFR1 in mammary epithelial cells resulted in increased proliferation, migration, and invasion in vitro and tumor formation in vivo. These studies also demonstrated that iFGFR1 activation stimulated recruitment of macrophages to the epithelium where macrophages contributed to iFGFR1-mediated epithelial cell proliferation and angiogenesis. The studies presented here further utilize this model to identify the mechanisms that regulate FGFR1-induced macrophage recruitment. Results from this study elucidate a novel role for the inflammatory chemokine CX3CL1 in FGFR1-induced macrophage migration. Specifically, we illustrate that activation of both the inducible FGFR1 construct in mouse mammary epithelial cells and endogenous FGFR in the triple negative breast cancer cell line, HS578T, leads to expression of the chemokine CX3CL1. Furthermore, we demonstrate that FGFR-induced CX3CL1 is sufficient to recruit CX3CR1-expressing macrophages in vitro. Finally, blocking CX3CR1 in vivo leads to decreased iFGFR1-induced macrophage recruitment, which correlates with decreased angiogenesis. While CX3CL1 is a known target of FGF signaling in the wound healing environment, these studies demonstrate that FGFR activation also leads to induction of CX3CL1 in a tumor setting. Furthermore, these results define a novel role for CX3CL1 in promoting macrophage recruitment during mammary tumor formation, suggesting that the CX3CL1/CX3CR1 axis may represent a potential therapeutic approach for targeting breast cancers associated

  16. Surfactant-free fabrication of fullerene C{sub 60} nanotubules under shear

    Energy Technology Data Exchange (ETDEWEB)

    Vimalanathan, Kasturi; Raston, Colin L. [Flinders Centre for NanoScale Science Technology (CNST) Chemical and Physical Sciences, Flinders University, Adelaide (Australia); Shrestha, Rekha Goswami [International Centre for Materials Nanoarchitectonics (MANA), National Institute for Materials Science (NIMS), Tsukuba, Ibaraki (Japan); Zhang, Zhi; Zou, Jin [Materials Engineering and Centre for Microscopy and Microanalysis, University of Queensland, Brisbane, QLD (Australia); Nakayama, Tomonobu [International Centre for Materials Nanoarchitectonics (MANA), National Institute for Materials Science (NIMS), Tsukuba, Ibaraki (Japan); Graduate School of Pure and Applied Sciences, University of Tsukuba, Ibaraki (Japan)

    2017-07-10

    A method for controlling the self-assembly of fullerene C{sub 60} molecules into nanotubules in the fcc phase, devoid of entrapped solvent, has been established in a thin film microfluidic device. The micron length C{sub 60} nanotubules, with individual hollow diameters of 100 to 400 nm, are formed under continuous flow processing during high shear micromixing of water and a toluene solution of the fullerene, in the absence of surfactant, and without the need for further down-stream processing. TEM revealed pores on the surface of the nanotubes, and the isolated material has a much higher response to small molecule sensing than that for analogous material formed using multistep batch processing. (copyright 2017 Wiley-VCH Verlag GmbH and Co. KGaA, Weinheim)

  17. Blue photoluminescence and long lasting phosphorescence properties of a novel chloride phosphate phosphor: Sr5(PO4)3Cl:Eu2+

    International Nuclear Information System (INIS)

    Wu, Chuanqiang; Zhang, Jiachi; Feng, Pengfei; Duan, Yiming; Zhang, Zhiya; Wang, Yuhua

    2014-01-01

    A novel blue emitting long lasting phosphorescence phosphor Sr 5 (PO 4 ) 3 Cl:Eu 2+ is synthesized by solid state method at 1223 K in reducing atmosphere. The afterglow emission spectrum shows one broad band centered at 441 nm due to the 5d–4f transition of Eu 2+ at six coordinated Sr(II) sites and the color coordinates are calculated to be (0.149, 0.095) which is close to the light blue region. The excitation band is in 240–430 nm and partly overlaps the solar irradiation on Earth's surface. The long lasting phosphorescence of the optimal sample doping by 0.1 mol%Eu 2+ can be recorded for about 1040 s (0.32 mcd/m 2 ). Thermoluminescence shows that there are at least three types of traps corresponding to peaks at 340 K, 382 K, 500 K, respectively. The filling and fading experiments reveal that the traps in Sr 5 (PO 4 ) 3 Cl:Eu 2+ are independent. The shallow traps (340 K) essentially contribute to the visible long lasting phosphorescence, while the deep traps (382 K and 500 K) are proved to be very stable. Thus, the Sr 5 (PO 4 ) 3 Cl:Eu 2+ material shows potential applications as not only a long lasting phosphorescence phosphor, but also an optical storage material. -- Highlights: • The blue long lasting phosphorescence of Sr 5 (PO 4 ) 3 Cl:Eu 2+ is first reported. • Filling and fading experiments are carried out for revealing natures of traps. • The afterglow mechanism for independent traps of Sr 5 (PO 4 ) 3 Cl:Eu 2+ is proposed

  18. Characterization of Al–Al{sub 4}C{sub 3} nanocomposites produced by mechanical milling

    Energy Technology Data Exchange (ETDEWEB)

    Santos-Beltrán, A., E-mail: asantos@utchsur.edu.mx [Universidad Tecnológica de Chihuahua Sur, Carr. Chihuahua a Aldama km. 3 S/N, Col. Colinas del León, CP. 31313 Chihuahua, Chih. (Mexico); Goytia-Reyes, R. [Centro de Investigación en Materiales Avanzados (CIMAV), Laboratorio Nacional de Nanotecnología, Miguel de Cervantes No. 120, C.P. 31109 Chihuahua, Chih. (Mexico); Morales-Rodriguez, H.; Gallegos-Orozco, V. [Universidad Tecnológica de Chihuahua Sur, Carr. Chihuahua a Aldama km. 3 S/N, Col. Colinas del León, CP. 31313 Chihuahua, Chih. (Mexico); Santos-Beltrán, M. [Centro de Investigación en Materiales Avanzados (CIMAV), Laboratorio Nacional de Nanotecnología, Miguel de Cervantes No. 120, C.P. 31109 Chihuahua, Chih. (Mexico); Baldenebro-Lopez, F. [Universidad Tecnológica de Chihuahua Sur, Carr. Chihuahua a Aldama km. 3 S/N, Col. Colinas del León, CP. 31313 Chihuahua, Chih. (Mexico); Martínez-Sánchez, R. [Centro de Investigación en Materiales Avanzados (CIMAV), Laboratorio Nacional de Nanotecnología, Miguel de Cervantes No. 120, C.P. 31109 Chihuahua, Chih. (Mexico)

    2015-08-15

    In this work, a mixture of Al–C–Al{sub 4}C{sub 3} nanopowder previously synthesized by mechanical milling and subsequent thermal treatment was used to reinforce the Al matrix. The nanocomposites were fabricated via high-energy ball milling and subsequent sintering process for different periods of time at 550 °C. Hardness and compression tests were performed to evaluate the mechanical properties of the nanocomposites in the as-milled and sintered conditions. According to the results the reinforcement located in the grain boundaries is responsible for the brittle behavior observed in the nanocomposites during the compression test. The combined effect of sintering and precipitation mechanisms produced an evident increase of the strength of the Al matrix at a relatively short sintering time. By using the Rietveld method the crystallite size and microstrain measurements were determined and correlated with the microhardness values. For the proper characterization of the nanoparticles present in the Al matrix, atomic force microscopy and high resolution electron microscopy were used. - Highlights: • Nanostructured Al{sub 4}C{sub 3} reinforcement was fabricated via mechanical milling and heat treatment. • We found a significant increase of the mechanical properties at short sintering times. • The formation of Al{sub 4}C{sub 3} with during sintering time restricted the excessive growth of the crystallite. • Al{sub 4}C{sub 3} located in the grain boundaries causes brittle fracture observed in compression tests. • There is a correlation between, crystallite size and microstrain values with microhardness.

  19. Molecular depth profiling of trehalose using a C{sub 60} cluster ion beam

    Energy Technology Data Exchange (ETDEWEB)

    Wucher, Andreas [Department of Physics, University of Duisburg-Essen, D-47048 Duisburg (Germany)], E-mail: andreas.wucher@uni-due.de; Cheng Juan; Winograd, Nicholas [Department of Chemistry, Pennsylvania State University, University Park, PA 16802 (United States)

    2008-12-15

    Molecular depth profiling of organic overlayers was performed using a mass selected fullerene ion beam in conjunction with time-of-flight (TOF-SIMS) mass spectrometry. The characteristics of depth profiles acquired on a 300-nm trehalose film on Si were studied as a function of the impact kinetic energy and charge state of the C{sub 60} projectile ions. We find that the achieved depth resolution depends only weakly upon energy.

  20. Mass exchange during rectification of multicomponent mixtures of aromatic C/sub 9/ hydrocarbons

    Energy Technology Data Exchange (ETDEWEB)

    Kutsarov, R; Palichev, T; Tasev, Zh

    1978-01-01

    The effectiveness is determined of separating a multicomponent aromatic hydrocarbon (ArU) mixture into binary ones relative to the composition of the initial mixture. The study is conducted in mixtures of ArU which contain: C/sub 8/ ArU, isopropylbenzene, n-propylbenzene, ethyloluene, 1,3,5-trimetylbenzene, 1,2,4-trimethylbenzene, 1,2,3-trimethylbenzene and C/sub 10/ ArU. The total content of the C/sub 8/ and C/sub 10/ ArU is less than 2%. The constants of the phase equilibrium of the components are obtained through experiments or are calculated through the Chao-Sider method. The separation of the multicomponent mixture was conducted in periodic, automated rectification column 30 mm in diameter, filled with a steel spiral with a free volume of 0.818 m/sup 3//m/sup 3/ and a specific surface of 0.785 m/sup 2//m/sup 3/ and an effective headpiece height of 1.5 m. The temperature of the housing was maintained with a precision of 0.5/sup 0/, the speed of vapors was maintained constant (0.231 m/sec) through regulating the pressure differential between the top and bottom with a precision of 0.5 mm of mercury. After reaching a stationary mode, samples of the distillate and the sediment were taken and were analyzed chromatographically with a precision of 0.25%. Five distillations of the multicomponent mixtures of various make up were conducted and the distillates and sediments were analyzed. The obtained data are graphically presented.

  1. Cloning, DNA sequence, and expression of the Rhodobacter sphaeroides cytochrome c/sub 2/ gene

    Energy Technology Data Exchange (ETDEWEB)

    Donohue, T.J.; McEwan, A.G.; Kaplan, S.

    1986-11-01

    The Rhodobacter sphaeroides cytochrome c/sub 2/ functions as a mobile electron carrier in both aerobic and photosynthetic electron transport chains. Synthetic deoxyoligonucleotide probes, based on the known amino acid sequence of this protein (M/sub r/ 14,000), were used to identify and clone the cytochrome c/sub 2/ structural gene (cycA). DNA sequence analysis of the cycA gene indicated the presence of a typical procaryotic 21-residue signal sequence, suggesting that this periplasmic protein is synthesized in vivo as a precursor. Synthesis of an immunoreactive cytochrome c/sub 2/ precursor protein (M/sub r/ 15,500) was observed in vitro when plasmids containing the cycA gene were used as templates in an R. sphaeroides coupled transcription-translation system. Approximately 500 base pairs of DNA upstream of the cycA gene was sufficient to allow expression of this gene product in vitro. Northern blot analysis with an internal cycA-specific probe identified at least two possibly monocistronic transcripts present in both different cellular levels and relative stoichiometries in steady-state cells grown under different physiological conditions. The ratio of the small (740-mucleotide) and large (920-nucleotide) cycA-specific mRNA species was dependent on cultural conditions but was not affected by light intensity under photosynthetic conditions. These results suggest that the increase in the cellular level of the cytochrome c/sub 2/ protein found in photosynthetic cells was due, in part, to increased transcription of the single-copy cyc operon.

  2. Biodistribution and tumor uptake of C{sub 60}(OH){sub x} in mice

    Energy Technology Data Exchange (ETDEWEB)

    Zhiqiang, Ji; Sun Hongfang, E-mail: shf@pku.edu.cn; Haifang, Wang; Qunying, Xie; Yuangfang, Liu [Peking University, Department of Chemical Biology, College of Chemistry and Molecular Engineering (China); Zheng, Wang [Chinese Academy of Medical Sciences, Cancer Institute (China)

    2006-02-15

    Radiolabeling of fullerol, {sup 125}I-C{sub 60}(OH){sub x}, was performed by the traditional chloramine-T method. The C-I covalent bond in I-C{sub 60}(OH){sub x} was characterized by X-ray photoelectron spectroscopy (XPS) that was sufficiently stable for in vivo study. Laser light scattering spectroscopy clearly showed that C{sub 60}(OH){sub x} aggregated to large nanoparticle clumps with a wide range of distribution. The clumps formed were also visualized by transmission electron microscope (TEM). We examined the biodistribution and tumor uptake of C{sub 60}(OH){sub x} in five mouse bearing tumor models, including mouse H22 hepatocarcinoma, human lung giantcellcarcinoma PD, human colon cancer HCT-8, human gastric cancer MGC803, and human OS732 osteosarcoma. The accumulation ratios of {sup 125}I-C{sub 60}(OH){sub x} in mouse H22 hepatocarcinoma to that in normal muscle tissue (T/N) and blood (T/B) at 1, 6, 24 and 72 h, reveal that {sup 125}I-C{sub 60}(OH){sub x} gradually accumulates in H22 tumor, and retains for a quite long period (e.g., T/N 3.41, T/B 3.94 at 24 h). For the other four tumor models, the T/N ratio at 24 h ranges within 1.21-6.26, while the T/B ratio ranges between 1.23 and 4.73. The accumulation of C{sub 60}(OH){sub x} in tumor is mostly due to the enhanced permeability and retention effect (EPR) and the phagocytosis of mononuclear phagocytes. Hence, C{sub 60}(OH){sub x} might serve as a photosensitizer in the photodynamic therapy of some kinds of tumor.

  3. Recovery of quenched-in vacancies of TiCsub(1-x)

    International Nuclear Information System (INIS)

    Iseki, Michio; Kirihara, Tomoo; Kojima, Kazuaki; Funahashi, Hideyuki; Yamada, Takashi.

    1984-01-01

    The electrical resistivity of TiCsub(1-x)(x=0.6-0.9) in the range from room temperature to 1273K was measured, and a recovery stage and the activation energy of the migration of vacancies were determined after quenching from 2000K. Specimens were prepared from buttons manufactured by plasma-jet melting. All specimens except that of TiCsub(0.9) revealed the order-disorder transformation above 873K in the electrical resistivity. The variation of resistivity due to the transformation decreased with the decrease of a value of x in TiCsub(1-x). Apparent activation energies obtained by the slope ratio method yielded values from 18 to 167 kJ/mol with increasing measuring temperature because of the variation of entropy accompanying the transformation. A rather reasonable value of 220 kJ/mol was assigned from the rate constant of the recovery at higher temperatures. From this value it is concluded that the recovery step obtained in this experiment is caused by the migration of carbon accompanied by the order-disorder change. (author)

  4. V{sub 18}P{sub 9}C{sub 2}. A complex phosphide carbide

    Energy Technology Data Exchange (ETDEWEB)

    Boller, Herbert [Linz Univ. (Austria). Inst. fuer Anorganische Chemie; Effenberger, Herta [Wien Univ. (Austria). Inst. fuer Mineralogie und Kristallographie

    2016-08-01

    V{sub 18}P{sub 9}C{sub 2} crystallizes in the orthorhombic space group Pmma with the lattice parameters a = 17.044(3), b = 3.2219(7), and c = 13.030(2) Aa, Z = 2. The crystal structure is composed of 19 symmetry-independent atoms. The crystal structure is considered as a network formed by the transition metal atoms exhibiting cubic, trigonal prismatic, and octahedral voids centered by V, P, and C atoms, respectively. Vice versa, the V and P atoms form a three-dimensional network. The two CV{sub 6} octahedra are edge- and corner-connected to chains running parallel to [010]. The five unique P atoms are trigonal prismatically coordinated by V atoms with one to three faces capped again by a V atom. The V atoms have mainly cubic environments formed solely by V or by V and P atoms. V{sub 18}P{sub 9}C{sub 2} exhibits some structural relations to other compounds of the ternary system V-P-C as well as to other intermetallic phases. Despite the low carbon content, V{sub 18}P{sub 9}C{sub 2} is considered as a ternary compound rather than an interstitially stabilized (binary) phosphide in view of its special structural features.

  5. C{sub T} for non-unitary CFTs in higher dimensions

    Energy Technology Data Exchange (ETDEWEB)

    Osborn, Hugh [Department of Applied Mathematics and Theoretical Physics, Wilberforce Road,Cambridge CB3 0WA, England (United Kingdom); Stergiou, Andreas [Department of Physics, Yale University,New Haven, CT 06520 (United States)

    2016-06-13

    The coefficient C{sub T} of the conformal energy-momentum tensor two-point function is determined for the non-unitary scalar CFTs with four- and six-derivative kinetic terms. The results match those expected from large-N calculations for the CFTs arising from the O(N) non-linear sigma and Gross-Neveu models in specific even dimensions. C{sub T} is also calculated for the CFT arising from (n−1)-form gauge fields with derivatives in 2n+2 dimensions. Results for (n−1)-form theory extended to general dimensions as a non-gauge-invariant CFT are also obtained; the resulting C{sub T} differs from that for the gauge-invariant theory. The construction of conformal primaries by subtracting descendants of lower-dimension primaries is also discussed. For free theories this also leads to an alternative construction of the energy-momentum tensor, which can be quite involved for higher-derivative theories.

  6. Softening of the elastic shear mode C{sub 66} in iron-based superconductors

    Energy Technology Data Exchange (ETDEWEB)

    Boehmer, Anna; Burger, Philipp [Karlsruher Institut fuer Technologie, Institut fuer Festkoerperphysik, D-76021 Karlsruhe (Germany); Karlsruher Institut fuer Technologie, Fakultaet fuer Physik, D-76128 Karlsruhe (Germany); Hardy, Frederic; Schweiss, Peter; Fromknecht, Rainer; Wolf, Thomas; Meingast, Christoph [Karlsruher Institut fuer Technologie, Institut fuer Festkoerperphysik, D-76021 Karlsruhe (Germany); Reinecker, Marius; Schranz, Wilfried [Universitaet Wien, Fakultaet fuer Physik, A-1090 Wien, Vienna (Austria)

    2013-07-01

    The structural phase transition of underdoped iron-based superconductors is accompanied by a large softening of the elastic shear mode C{sub 66}, which has attracted considerable attention. This softening has been discussed both in terms of orbital and spin-nematic fluctuations which would be responsible for the structural phase transition and, possibly, superconductivity. However, sample requirements have so far restricted experimental investigations of C{sub 66} (via measurements of the ultrasound velocity) to the Ba(Fe,Co){sub 2}As{sub 2} system. Here, we report on a new technique, based on a three-point bending setup, to probe the Young's modulus of a sample with a capacitance dilatometer. For certain orientations, the Young's modulus is related to the elastic constant C{sub 66} whose effective temperature dependence can be obtained. Platelet-like samples, as frequently encountered for iron-based systems, are easily studied with our setup. Data on several systems are presented and discussed.

  7. Enhancement of ambipolar characteristics in single-walled carbon nanotubes using C{sub 60} and fabrication of logic gates

    Energy Technology Data Exchange (ETDEWEB)

    Park, Steve [Department of Materials Science and Engineering, Stanford University, Durand Building, 496 Lomita Mall, Stanford, California 94305-4034 (United States); Nam, Ji Hyun [Department of Electrical Engineering, Stanford University, David Packard Building, 350 Serra Mall, Mail Code: 9505, Stanford, California 94305-9505 (United States); Koo, Ja Hoon; Lei, Ting; Bao, Zhenan, E-mail: zbao@stanford.edu [Department of Chemical Engineering, Stanford University, Shriram Center, 443 Via Ortega, Room 307, Stanford, California 94305-4145 (United States)

    2015-03-09

    We demonstrate a technique to convert p-type single-walled carbon nanotube (SWNT) network transistor into ambipolar transistor by thermally evaporating C{sub 60} on top. The addition of C{sub 60} was observed to have two effects in enhancing ambipolar characteristics. First, C{sub 60} served as an encapsulating layer that enhanced the ambipolar characteristics of SWNTs. Second, C{sub 60} itself served as an electron transporting layer that contributed to the n-type conduction. Such a dual effect enables effective conversion of p-type into ambipolar characteristics. We have fabricated inverters using our SWNT/C{sub 60} ambipolar transistors with gain as high as 24, along with adaptive NAND and NOR logic gates.

  8. Water Assisted Growth of C>60 Rods and Tubes by Liquid–Liquid Interfacial Precipitation Method

    Directory of Open Access Journals (Sweden)

    Cheuk-Wai Tai

    2012-06-01

    Full Text Available C>60 nanorods with hexagonal cross sections are grown using a static liquid–liquid interfacial precipitation method in a system of C>60/m-dichlorobenzene solution and ethanol. Adding water to the ethanol phase leads instead to C>60 tubes where both length and diameter of the C>60 tubes can be controlled by the water content in the ethanol. Based on our observations we find that the diameter of the rods/tubes strongly depends on the nucleation step. We propose a liquid-liquid interface growth model of C>60 rods and tubes based on the diffusion rate of the good C>60 containing solvent into the poor solvent as well as on the size of the crystal seeds formed at the interface between the two solvents. The grown rods and tubes exhibit a hexagonal solvate crystal structure with m-dichlorobenzene solvent molecules incorporated into the crystal structure, independent of the water content. An annealing step at 200 °C at a pressure < 1 kPa transforms the grown structures into a solvent-free face centered cubic structure. Both the hexagonal and the face centered cubic structures are very stable and neither morphology nor structure shows any signs of degradation after three months of storage.

  9. Effects of the fullerene (C{sub 60}) potential and position of the atom (A) on spectral characteristics of endohedral atoms A and C{sub 60}

    Energy Technology Data Exchange (ETDEWEB)

    Baltenkov, A S [Arifov Institute of Electronics, 100125 Tashkent (Uzbekistan); Becker, U [Fritz-Haber-Institute der Max-Planck-Gesellschaft, D-14195 Berlin (Germany); Manson, S T [Department of Physics and Astronomy, Georgia State University, Atlanta, GA 30303 (United States); Msezane, A Z, E-mail: arkbalt@mail.r, E-mail: becker@fhi-berlin.mpg.d, E-mail: manson@phy-astr.gsu.ed, E-mail: amsezane@cau.ed [Center for Theoretical Studies of Physical Systems, Clark Atlanta University, Atlanta, GA 30314 (United States)

    2010-06-14

    Within the framework of a model representing the potential of a C{sub 60} cage as a spherical electro-neutral layer U(r) formed by smeared carbon atoms, the effect of the details of the potential on spectral characteristics of atoms localized inside the fullerene shell has been studied. Using examples of encapsulated H and He atoms, it is shown that for potential shell thickness not exceeding 1.3-1.5 au, confinement resonance oscillations in the photoionization cross section weakly depend on the shape of the function U(r). With increasing width of the potential well, the confinement resonances in the energy dependence of the photoionization cross section disappear. In addition, it is demonstrated that displacing the doped atom from the centre of the cavity also diminishes the amplitude of the confinement resonance.

  10. Catalysis by mixed oxide perovskites. II. The hydrogenolysis of C/sub 3/-C/sub 5/ hydrocarbons on LaCoO/sub 3/

    Energy Technology Data Exchange (ETDEWEB)

    Ichimura, K; Inoue, Y; Yasumori, I

    1981-06-01

    The catalytic hydrogenolysis of C/sub 3/ to C/sub 5/ alkanes on LaCoO/sub 3/ perovskite oxide was found to show a highly selective formation of methane in the temperature range of 350 to 620 K. The reaction order with respect to the hydrocarbon pressure was unity in every hydrogenolysis, whereas, the hydrogen order increased from zero for propane to 1.0 for butane and isobutane and to 2.0 for pentane, isopentane, and neopentane. The activation energies of the reactions ranged from 120 for propane to 32 kJ mol/sup -1/ for butane. The reaction of propane or butane with D/sub 2/ on LaCoO/sub 3/ provided large fractions of methane (D/sub 3/) and (D/sub 4/), but a negligible amount of deuterium-exchanged alkanes. An equilibrium among the gaseous H/sub 2/, HD and D/sub 2/ was reached. These hydrogenolyses are described by a mechanism involving the almost concurrent rupture of all the carbon-carbon bonds in the alkanes by the attack of adsorbed hydrogen atoms, and were proposed to be catalyzed by a synergetic effect; the CO/sup 3 +/ ion is effective in breaking the C-C bond, whereas the La/sup 3 +/ and O/sup 2 -/ ions serve to supply hydrogen atoms to the decomposed species. The reaction of propene or butenes with hydrogen produced the corresponding alkanes and methane. The kinetic analyses showed that the fractions of methane produced consecutively via the alkanes amounted to 16% for propene and to more than 93% for butenes. The observed pressure dependence and deuterium distributions in the alkene hydrogenation were interpreted in terms of the associative mechanism. The correlation between the structures of the reactant molecules and of the active sites present on LaCoO/sub 3/ was briefly discussed.

  11. Ebulliometric determination and prediction of (vapor + liquid) equilibria for binary and ternary mixtures containing alcohols (C{sub 1}-C{sub 4}) and dimethyl carbonate

    Energy Technology Data Exchange (ETDEWEB)

    Matsuda, Hiroyuki, E-mail: matsuda@chem.cst.nihon-u.ac.jp [Department of Materials and Applied Chemistry, Nihon University, 1-8 Kanda Surugadai, Chiyoda-ku, Tokyo 101-8308 (Japan); Fukano, Makoto; Kikkawa, Shinichiro [Department of Materials and Applied Chemistry, Nihon University, 1-8 Kanda Surugadai, Chiyoda-ku, Tokyo 101-8308 (Japan); Constantinescu, Dana [Carl von Ossietzky Universitaet Oldenburg, Technische Chemie, D-26111 Oldenburg (Germany); Kurihara, Kiyofumi; Tochigi, Katsumi; Ochi, Kenji [Department of Materials and Applied Chemistry, Nihon University, 1-8 Kanda Surugadai, Chiyoda-ku, Tokyo 101-8308 (Japan); Gmehling, Juergen [Carl von Ossietzky Universitaet Oldenburg, Technische Chemie, D-26111 Oldenburg (Germany)

    2012-01-15

    Highlights: > The VLE behavior of systems containing dimethyl carbonate (DMC) was investigated. > VLE data for ternary and binary mixtures containing alcohol and DMC were measured. > Several activity coefficient models were used for data reduction or prediction. > Valley line, i.e., distillation boundary, was observed for the ternary mixture. > Residue curves were calculated to investigate composition profile for distillation. - Abstract: (Vapor + liquid) equilibrium (VLE) data for a ternary mixture, namely {l_brace}methanol + propan-1-ol + dimethyl carbonate (DMC){r_brace}, and four binary mixtures, namely an {l_brace}alcohol (C{sub 3} or C{sub 4}) + DMC{r_brace}, containing the binary constituent mixtures of the ternary mixture, were measured at p = (40.00 to 93.32) kPa using a modified Swietoslawski-type ebulliometer. The experimental data for the binary systems were correlated using the Wilson model. The Wilson model was also applied to the ternary system to predict the VLE behavior using parameters from the binary mixtures. The modified UNIFAC (Dortmund) model was also tested for the predictions of the VLE behavior of the binary and ternary mixtures. In addition, the experimental VLE data for the ternary and constituent binary mixtures were correlated using the extended Redlich-Kister (ERK) model, which can completely represent the azeotropic points. For the ternary system, a comparison of the experimental and the predicted or correlated boiling points obtained using the Wilson and ERK models showed that the ERK model is more accurate. The valley line, i.e., the curve which divides the patterns of vapor-liquid tie lines, was found in the (methanol + propan-1-ol + DMC) system. This valley line could be represented by the ERK model. Finally, the composition profile for simple distillation of this ternary mixture was obtained by analysis of the residue curves from the estimated Wilson parameters of the constituent binary mixtures.

  12. Implications for Extraterrestrial Hydrocarbon Chemistry: Analysis of Ethylene (C{sub 2}H{sub 4}) and D4-Ethylene (C{sub 2}D{sub 4}) Ices Exposed to Ionizing Radiation via Combined Infrared Spectroscopy and Reflectron Time-of-flight Mass Spectrometry

    Energy Technology Data Exchange (ETDEWEB)

    Abplanalp, Matthew J.; Kaiser, Ralf I., E-mail: ralfk@hawaii.edu [W. M. Keck Research Laboratory in Astrochemistry, University of Hawaii at Manoa, Honolulu, HI 96822 (United States)

    2017-02-20

    The processing of the hydrocarbon ice, ethylene (C{sub 2}H{sub 4}/C{sub 2}D{sub 4}), via energetic electrons, thus simulating the processes in the track of galactic cosmic-ray particles, was carried out in an ultrahigh vacuum apparatus. The chemical evolution of the ices was monitored online and in situ utilizing Fourier transform infrared spectroscopy (FTIR) and during temperature programmed desorption, via a quadrupole mass spectrometer utilizing electron impact ionization (EI-QMS) and a reflectron time-of-flight mass spectrometer utilizing a photoionization source (PI-ReTOF-MS). Several previous in situ studies of ethylene ice irradiation using FTIR were substantiated with the detection of six products: [CH{sub 4} (CD{sub 4})], acetylene [C{sub 2}H{sub 2} (C{sub 2}D{sub 2})], the ethyl radical [C{sub 2}H{sub 5} (C{sub 2}D{sub 5})], ethane [C{sub 2}H{sub 6} (C{sub 2}D{sub 6})], 1-butene [C{sub 4}H{sub 8} (C{sub 4}D{sub 8})], and n -butane [C{sub 4}H{sub 10} (C{sub 4}D{sub 10})]. Contrary to previous gas phase studies, the PI-ReTOF-MS detected several groups of hydrocarbon with varying degrees of saturation: C{sub n}H{sub 2n+2} (n = 4–10), C{sub n}H{sub 2n} ( n = 2–12, 14, 16), C{sub n}H{sub 2n−2} ( n = 3–12, 14, 16), C{sub n}H{sub 2n−4} (n = 4–12, 14, 16), C{sub n}H{sub 2n−6} (n = 4–10, 12), C{sub n}H{sub 2n−8} ( n = 6–10), and C{sub n}H{sub 2n−10} ( n = 6–10). Multiple laboratory studies have shown the facile production of ethylene from methane, which is a known ice constituent in the interstellar medium. Various astrophysically interesting molecules can be associated with the groups detected here, such as allene/methylacetylene (C{sub 3}H{sub 4}) or 1, 3-butadiene (C{sub 4}H{sub 6}) and its isomers, which have been shown to lead to polycyclic aromatic hydrocarbons. Finally, several hydrocarbon groups detected here are unique to ethylene ice versus ethane ice and may provide understanding of how complex hydrocarbons form in astrophysical

  13. (Vapour+liquid) equilibria of {xCH3Cl+(1-x)HCl} at temperatures (159.01 and 182.33) K

    International Nuclear Information System (INIS)

    Senra, A.M.P.; Fonseca, I.M.A.; Lobo, L.Q.

    2005-01-01

    VLE for (CH 3 Cl+HCl) has been experimentally determined at temperatures (159.01 and 182.33) K, using a static; method. The data were used to calculate the molar excess Gibbs energy at the two temperatures. The excess molar enthalpy estimated from the G m E values for the equimolar mixture is relatively large and negative: H m E =-(1011+/-318) J.mol -1 . The results have been compared with estimates from the chemical theory of solutions

  14. Electron paramagnetic resonance of gamma irradiated (CH3)3NHClO4 and CH3NH3ClO4 single crystals

    International Nuclear Information System (INIS)

    Yavuz, Metin; Koeksal, Fevzi

    1999-01-01

    Gamma irradiation damage centers in (CH 3 ) 3 NHClO 4 and CH 3 NH 3 ClO 4 single crystals have been investigated at room temperature by the electron paramagnetic resonance (EPR) technique. It has been found that γ-irradiation produces the (CH 3 ) 3 N + radical in the first, and NH + 3 and ClO 3 radicals in the second compound. The EPR parameters of the observed radicals have been determined and discussed

  15. Fullerene C{sub 70} decorated TiO{sub 2} nanowires for visible-light-responsive photocatalyst

    Energy Technology Data Exchange (ETDEWEB)

    Cho, Er-Chieh [Department of Clinical Pharmacy, School of Pharmacy, College of Pharmacy, Taipei Medical University, Taipei 110, Taiwan (China); Ciou, Jing-Hao [Department of Fragrance and Cosmetic Science, Kaohsiung Medical University, Kaohsiung 80708, Taiwan (China); Zheng, Jia-Huei; Pan, Job [Department of Clinical Pharmacy, School of Pharmacy, College of Pharmacy, Taipei Medical University, Taipei 110, Taiwan (China); Hsiao, Yu-Sheng, E-mail: yshsiao@mail.mcut.edu.tw [Department of Materials Engineering, Ming Chi University of Technology, New Taipei City 24301, Taiwan (China); Lee, Kuen-Chan, E-mail: kclee@kmu.edu.tw [Department of Fragrance and Cosmetic Science, Kaohsiung Medical University, Kaohsiung 80708, Taiwan (China); Huang, Jen-Hsien, E-mail: 295604@cpc.com.tw [Department of Green Material Technology, Green Technology Research Institute, CPC Corporation, Kaohsiung 30010, Taiwan (China)

    2015-11-15

    Graphical abstract: - Highlights: • TiO{sub 2} nanowire decorated with C{sub 60} and C{sub 70} derivatives has been synthesized. • The fullerenes impede the charge recombination due to its high electron affinity. • The fullerenes expand the utilization of solar light from UV to visible light. • The modified-TiO{sub 2} has great biocompatibility. - Abstract: In this study, we have synthesized C{sub 60} and C{sub 70}-modified TiO{sub 2} nanowire (NW) through interfacial chemical bonding. The results indicate that the fullerenes (C{sub 60} and C{sub 70} derivatives) can act as sinks for photogenerated electrons in TiO{sub 2}, while the fullerene/TiO{sub 2} is illuminated under ultraviolet (UV) light. Therefore, in comparison to the pure TiO{sub 2} NWs, the modified TiO{sub 2} NWs display a higher photocatalytic activity under UV irradiation. Moreover, the fullerenes also can function as a sensitizer to TiO{sub 2} which expand the utilization of solar light from UV to visible light. The results reveal that the C{sub 70}/TiO{sub 2} NWs show a significant photocatalytic activity for degradation of methylene blue (MB) in visible light region. To better understand the mechanism responsible for the effect of fullerenes on the photocatalytic properties of TiO{sub 2}, the electron only devices and photoelectrochemical cells based on fullerenes/TiO{sub 2} are also fabricated and evaluated.

  16. Influence of the pressure and power on the non-equilibrium plasma chemistry of C{sub 2}, C{sub 2}H, C{sub 2}H{sub 2}, CH{sub 3} and CH{sub 4} affecting the synthesis of nanodiamond thin films from C{sub 2}H{sub 2} (1%)/H{sub 2}/Ar-rich plasmas

    Energy Technology Data Exchange (ETDEWEB)

    Gordillo-Vazquez, F J [Instituto de Optica, C.S.I.C., Serrano 121, 28006 Madrid (Spain); Albella, J M [Instituto de Materiales de Madrid, C.S.I.C., Cantoblanco, 28049 Madrid (Spain)

    2004-02-01

    We have used a kinetic model to investigate the influence of changing the pressure (0.1-0.8 Torr) and power (100-300 W) on the non-equilibrium plasma chemistry of RF (13.56 MHz) produced C{sub 2}H{sub 2} (1%)/H{sub 2}/Ar plasmas of interest for the synthesis of nanodiamond thin films. We found that the concentrations of the species C{sub 2}(X{sup 1}SIGMA{sup +}{sub g}), C{sub 2}(a{sup 3}PI{sub u}) and C{sub 2}H are not sensitive to variations in the power but they exhibit a significant increase when the pressure decreases at high argon content in the plasma. In addition, the concentrations of C{sub 2}H{sub 2}, CH{sub 4} and CH{sub 3} exhibit a slight (case of C{sub 2}H{sub 2}) or negligible (case of CH{sub 3} and CH{sub 4}) power-dependence although they decrease (case of C{sub 2}H{sub 2} and CH{sub 4}) or remain almost constant (case of CH{sub 3}) as the pressure decreases. A reasonable agreement is found when comparing the model predictions with available experimental results. These findings provide a basic understanding of the plasma chemistry of hydrocarbon/Ar-rich plasma environments and, at the same time, can be of interest to optimize the processing conditions of nanodiamond films from medium pressure RF hydrocarbon/Ar-rich plasmas.

  17. Transport biofuel yields from food and lignocellulosic C{sub 4} crops

    Energy Technology Data Exchange (ETDEWEB)

    Reijnders, L. [IBED University of Amsterdam, Nieuwe Achtergracht 166, 1018 WV Amsterdam (Netherlands)

    2010-01-15

    In the near future, the lignocellulosic C{sub 4} crops Miscanthus and switchgrass (Panicum virgatum) are unlikely to outcompete sugarcane (Saccharum officinarum) in net energetic yearly yield of transport biofuel ha{sup -1}. This holds both for the thermochemical conversion into liquid hydrocarbons and the enzymatic conversion into ethanol. Currently, Miscanthus and switchgrass would also not seem able to outcompete corn (Zea mays) in net energetic yearly yield of liquid transport biofuel ha{sup -1}, but further development of these lignocellulosic crops may gradually lead to a different outcome. (author)

  18. Interfacial electronic structure of C{sub 60}/ZnPc/AZO on photoemission spectroscopy for organic photovoltaic applications

    Energy Technology Data Exchange (ETDEWEB)

    Heo, Nari; Kim, Yoonsu; Jung, Yunwoo; Cheon, Suyoung; Cho, Soohaeng [Department of Physics, Yonsei University, Wonju 220-710 (Korea, Republic of); Cho, Sang Wan, E-mail: dio8027@yonsei.ac.kr [Department of Physics, Yonsei University, Wonju 220-710 (Korea, Republic of); Park, Soohyung; Yi, Yeonjin [Institute of Physics and Applied Physics, Yonsei University, Seoul 120-749 (Korea, Republic of); Smith, Kevin E. [Department of Physics, Boston University, 590 Commonwealth Ave, Boston, MA 02215 (United States)

    2016-10-20

    Highlights: • The electronic structure of a bilayer on AZO has been evaluated by UPS and XPS. • The energy difference between the ZnPc HOMO and the C{sub 60} LUMO was determined. • The result is discussed in terms of the work function and resistivity of each TCO. - Abstract: The interfacial electronic structure of a bilayer of fullerene (C{sub 60}) and zinc phthalocyanine (ZnPc) grown on aluminum-doped zinc oxide (AZO) substrates has been evaluated by X-ray and ultraviolet photoemission spectroscopy. The energy difference between the highest occupied molecular orbital (HOMO) level of the ZnPc layer and the lowest unoccupied molecular orbital (LUMO) level of the C{sub 60} layer (E{sup D}{sub HOMO} − E{sup A}{sub LUMO}) was determined and compared to that grown on an indium tin oxide (ITO) substrate. The E{sup D}{sub HOMO} − E{sup A}{sub LUMO} value of the heterojunction on AZO was 1.4 eV, while that on ITO was 1.1 eV. This result is discussed in terms of the differences of the work function and resistivity of each transparent conductive oxide. We also obtained complete energy level diagrams of C{sub 60}/ZnPc/AZO and C{sub 60}/ZnPc/ITO.

  19. Electronic excitation induced modification in fullerene C{sub 70} thin films

    Energy Technology Data Exchange (ETDEWEB)

    Sharma, Pooja [Department of Physics and Materials Research Centre, Malaviya National Institute of Technology, Jaipur 302017 (India); Singhal, R., E-mail: rsinghal.phy@mnit.ac.in [Department of Physics and Materials Research Centre, Malaviya National Institute of Technology, Jaipur 302017 (India); Banerjee, M.K. [Department of Metallurgical & Materials Engineering, Malaviya National Institute of Technology, Jaipur 302017 (India); Vishnoi, R. [Department of Physics and Materials Research Centre, Malaviya National Institute of Technology, Jaipur 302017 (India); Department of Physics, Vardhman - PG College, Bijnor 246701, UP (India); Kaushik, R. [Department of Physics and Materials Research Centre, Malaviya National Institute of Technology, Jaipur 302017 (India); Department of Physics, Shri K.K. Jain - PG College, Khatauli, UP (India); Singh, F. [Inter University Accelerator Centre, Aruna Asaf Ali Marg, New Delhi 110067 (India)

    2016-07-15

    Fullerene C{sub 70} thin films were deposited by resistive heating on glass substrates and the thickness were approximated to be 150 nm. The effect of energy deposition by 55 MeV Si ions on the optical and structural properties of the prepared thin film samples is investigated. The samples were irradiated with 55 MeV Si ions within fluence range from 1 × 10{sup 12} to 3 × 10{sup 13} ions/cm{sup 2}. For optical studies, the pristine and the Si ion irradiated samples are examined by UV–visible absorption spectroscopy and Raman spectroscopy. UV–visible absorption studies reveal that the absorption peaks of irradiated samples decrease with a decrease in the band gap of the thin films. The damage cross-section (σ) and radius of damaged cylindrical zone (r) are determined as ∼0.6 × 10{sup −13} cm{sup 2} and ∼1.41 nm, respectively from the Raman spectra. Raman studies also suggest that at higher fluence (up to 3 × 10{sup 13} ions/cm{sup 2}), the damage caused by the SHI results in partial amorphization of fullerene C{sub 70} thin film. Modification in the surface properties has been investigated by atomic force microscopy; it has revealed that the roughness decreases and average particle size increases with the increase in fluences.

  20. a.c. conductance study of polycrystal C{sub 60}

    Energy Technology Data Exchange (ETDEWEB)

    Yan Feng [Nanjing Univ. (China). Nat. Lab. of Solid State Microstructure; Wang Yening [Nanjing Univ. (China). Nat. Lab. of Solid State Microstructure; Huang Yineng [Nanjing Univ. (China). Nat. Lab. of Solid State Microstructure; Gu Min [Nanjing Univ. (China). Nat. Lab. of Solid State Microstructure; Zhang Qingming [Nanjing Univ. (China). Nat. Lab. of Solid State Microstructure; Shen Huimin [Nanjing Univ. (China). Nat. Lab. of Solid State Microstructure

    1995-06-05

    The a.c. (1C{sub 60} polycrystal (grain size 30 nm) has been studied from 100 to 350 K. Below 150 K, the a.c. conductance is nearly proportional to the temperature and frequency. This is proposed to be due to the hopping of localized states around the Fermi level. Above 200 K, the a.c. conductance exhibits a rapid increase with temperature, and shows a thermally activated behaviour with an activation energy of 0.389 eV below a certain temperature and 0.104 eV above it. A frequency dependent conductance at a fixed temperature is also obtained with a power law {sigma} similar {omega}{sup s} (s{approx}0.8). For a sample of normal grain size, we have measured a peak near 250 K and a much smaller conductance. These results indicate that the defective na ture of our sample (small grain size, disorder or impurities) plays an important role for the transport properties. The existence of nanocrystals in the sample may give rise to localized states and improve its a.c. conductance. The two activation energies can be attributed to the coexistence of the crystalline and amorphous phases of C{sub 60}. ((orig.)).

  1. Self-interaction corrections applied to Mg-porphyrin, C{sub 60}, and pentacene molecules

    Energy Technology Data Exchange (ETDEWEB)

    Pederson, Mark R. [Department of Chemistry, Johns Hopkins University, Baltimore, Maryland 21218 (United States); Baruah, Tunna; Basurto, Luis [Department of Physics, The University of Texas at El Paso, El Paso, Texas 79968 (United States); Kao, Der-you [Department of Mechanical and Aerospace Engineering, George Washington University, Washington, DC 20052 (United States)

    2016-04-28

    We have applied a recently developed method to incorporate the self-interaction correction through Fermi orbitals to Mg-porphyrin, C{sub 60}, and pentacene molecules. The Fermi-Löwdin orbitals are localized and unitarily invariant to the Kohn-Sham orbitals from which they are constructed. The self-interaction-corrected energy is obtained variationally leading to an optimum set of Fermi-Löwdin orbitals (orthonormalized Fermi orbitals) that gives the minimum energy. A Fermi orbital, by definition, is dependent on a certain point which is referred to as the descriptor position. The degree to which the initial choice of descriptor positions influences the variational approach to the minimum and the complexity of the energy landscape as a function of Fermi-orbital descriptors is examined in detail for Mg-porphyrin. The applications presented here also demonstrate that the method can be applied to larger molecular systems containing a few hundred electrons. The atomization energy of the C{sub 60} molecule within the Fermi-Löwdin-orbital self-interaction-correction approach is significantly improved compared to local density approximation in the Perdew-Wang 92 functional and generalized gradient approximation of Perdew-Burke-Ernzerhof functionals. The eigenvalues of the highest occupied molecular orbitals show qualitative improvement.

  2. He/Ar-atom scattering from molecular monolayers: C{sub 60}/Pt(111) and graphene/Pt(111)

    Energy Technology Data Exchange (ETDEWEB)

    Yamada, Y; Sugawara, C; Satake, Y; Yokoyama, Y; Okada, R; Nakayama, T; Sasaki, M [Institute of Applied Physics, University of Tsukuba, 1-1-1 Tennodai, Tsukuba, Ibaraki (Japan); Kondo, T; Oh, J; Nakamura, J [Institute of Material Science, University of Tsukuba, 1-1-1 Tennodai, Tsukuba, Ibaraki (Japan); Hayes, W W [Department of Physics and Astronomy, Clemson University, Clemson, SC 29634 (United States)

    2010-08-04

    Supersonic He and Ar atomic beam scattering from C{sub 60} and graphene monolayers adsorbed on a Pt(111) surface are demonstrated in order to obtain detailed insight into a gas-molecule collision that has not been studied in detail so far. The effective masses and phonon spectral densities of the monolayers seen by different projectiles are discussed based on classical models such as the hard cube model and the recently developed smooth surface model. Large effective masses are deduced for both the monolayers, suggesting collective effects of surface atoms in the single collision event. The effective Debye temperature of graphene was found to be similar to that reported in highly oriented pyrolytic graphite (HOPG), indicating that the graphene is decoupled well from the Pt substrate. A much smaller Debye-Waller factor was found for the C{sub 60} layer, probably reflecting the strong C{sub 60}-Pt(111) interaction.

  3. Microglia and Aging: The Role of the TREM2–DAP12 and CX3CL1-CX3CR1 Axes

    Directory of Open Access Journals (Sweden)

    Carmen Mecca

    2018-01-01

    Full Text Available Depending on the species, microglial cells represent 5–20% of glial cells in the adult brain. As the innate immune effector of the brain, microglia are involved in several functions: regulation of inflammation, synaptic connectivity, programmed cell death, wiring and circuitry formation, phagocytosis of cell debris, and synaptic pruning and sculpting of postnatal neural circuits. Moreover, microglia contribute to some neurodevelopmental disorders such as Nasu-Hakola disease (NHD, and to aged-associated neurodegenerative diseases, such as Alzheimer’s disease (AD, Parkinson’s disease (PD, and others. There is evidence that human and rodent microglia may become senescent. This event determines alterations in the microglia activation status, associated with a chronic inflammation phenotype and with the loss of neuroprotective functions that lead to a greater susceptibility to the neurodegenerative diseases of aging. In the central nervous system (CNS, Triggering Receptor Expressed on Myeloid Cells 2-DNAX activation protein 12 (TREM2-DAP12 is a signaling complex expressed exclusively in microglia. As a microglial surface receptor, TREM2 interacts with DAP12 to initiate signal transduction pathways that promote microglial cell activation, phagocytosis, and microglial cell survival. Defective TREM2-DAP12 functions play a central role in the pathogenesis of several diseases. The CX3CL1 (fractalkine-CX3CR1 signaling represents the most important communication channel between neurons and microglia. The expression of CX3CL1 in neurons and of its receptor CX3CR1 in microglia determines a specific interaction, playing fundamental roles in the regulation of the maturation and function of these cells. Here, we review the role of the TREM2-DAP12 and CX3CL1-CX3CR1 axes in aged microglia and the involvement of these pathways in physiological CNS aging and in age-associated neurodegenerative diseases.

  4. Stability and isomerization reactions of phenyl cation C{sub 6}H{sub 5}{sup +} isomers

    Energy Technology Data Exchange (ETDEWEB)

    Shi, Dandan [Institute of Atomic and Molecular Physics, Jilin University, Changchun 130012 (China); Jilin Provincial Key Laboratory of Applied Atomic and Molecular Spectroscopy (Jilin University), Changchun 130012 (China); Yang, Xue [College of Science, Jilin Institute of Chemical Technology, Jilin 132022 (China); Zhang, Xiaomei; Shan, Shimin [Institute of Atomic and Molecular Physics, Jilin University, Changchun 130012 (China); Jilin Provincial Key Laboratory of Applied Atomic and Molecular Spectroscopy (Jilin University), Changchun 130012 (China); Xu, Haifeng, E-mail: xuhf@jlu.edu.cn [Institute of Atomic and Molecular Physics, Jilin University, Changchun 130012 (China); Jilin Provincial Key Laboratory of Applied Atomic and Molecular Spectroscopy (Jilin University), Changchun 130012 (China); Yan, Bing, E-mail: yanbing@jlu.edu.cn [Institute of Atomic and Molecular Physics, Jilin University, Changchun 130012 (China); Jilin Provincial Key Laboratory of Applied Atomic and Molecular Spectroscopy (Jilin University), Changchun 130012 (China)

    2016-03-01

    Highlights: • A total of 60 isomers of C{sub 6}H{sub 5}{sup +} cations were obtained at density functional theory. • The stability and isomerization reactions of C{sub 6}H{sub 5}{sup +} isomers were performed. • The structures, frequencies, thermodynamic properties of isomers were summarized. • Ring to ring or chain isomerization pathways were investigated using IRC method. • Result shows reactions contain hydrogen transfer, bond broken and reconstruction. - Abstract: As a key polyatomic molecular cation that plays a pivotal role in growth of the polycyclic aromatic hydrocarbons, phenyl cation C{sub 6}H{sub 5}{sup +} exhibits various isomers and isomerization reactions. Investigation on the structure and stability of the isomers as well as the isomerization is important for better understanding the chemical reactions involving C{sub 6}H{sub 5}{sup +} cations. In this work, we have performed a theoretical study on the stability and isomerization reactions of C{sub 6}H{sub 5}{sup +} isomers at density functional theory B3LYP/6-311G (d, p) level. We have obtained a total of 60 isomers of C{sub 6}H{sub 5}{sup +} cations, most of which are reported for the first time. The geometries, vibrational frequencies, thermodynamic properties and stability of 28 out of 60 isomers have been summarized in detail. Different ring-to-ring and ring-to-chain isomerization pathways, which are connected via 28 transition states, have been investigated using the intrinsic reaction coordinate method. The results show that the isomerization reactions occur via hydrogen migration followed by bond-breaking and reconstruction.

  5. C{sub 60}-based ebselen derivative: synthesis by bingel cyclopropanation and enhanced antioxidative and neuroprotective activity

    Energy Technology Data Exchange (ETDEWEB)

    Xufeng Liu [HuaZhong University of Science and Technology, Wuhan (China). Dept. of Chemistry; Wenchao Guan [Ministry of Education, Wuhan, (China). Hubei University. Key Lab. for the Synthesis and Application of Organic Functional Molecules]. E-mail: wcguan04@yahoo.com.cn; Wengshan Ke [Hubei University, Wuhan (China). College of Life Science

    2007-07-01

    C{sub 60}-based ebselen derivative 3 was synthesized through Bingel cyclopropanation of C{sub 60} with the ebselen malonate 2. Compound 3 was obtained in 42% yield (based on consumed C{sub 60}) in a three-step synthesis starting from 2-(chloroseleno)benzoyl chloride and 2-(2aminoethoxy)ethanol. Its structure was confirmed by {sup 1H} NMR, {sup 13}C NMR, IR, UV and FAB-MS spectroscopy analyses. In order to verify the enhanced antioxidative and neuroprotective activity of 3, a C{sub 60} derivative (4), an ebselen derivative (2), and their mixture (4 plus 2 in equimolar ratio) were employed to treat cortical neuronal cells, following the same procedure used with 3 and at the same final concentration (30 {mu}mol L{sup -1}). Cell viabilities of the four treated groups were estimated by LDH (lactic dehydrogenase) leakage and MTT (3-(4, 5-dimethylthiazole-2yl)-2,5-diphenyl-tetrazolium bromide) assays. Results showed that the antioxidative and protective activities of C{sub 60}-based ebselen derivative 3 against H{sub 2}O{sub 2}-mediated neuronal injury (MTT(OD) 0.364 {+-} 0.028; LDH release (UL{sup -1}) 4.66 {+-} 0.28) were significantly higher than those of C{sub 6})0 derivative 4 (MTT(OD) 0.324 {+-} 0.025; LDH release (UL{sup -1}) 5.39 {+-} 0.17), ebselen derivative 2 (MTT(OD) 0.294 {+-} 0.021; LDH release (UL{sup -1}) 5.71 {+-} 0.27), and the mixture of 4 and 2 (MTT(OD) 0.310 {+-} 0.018; LDH release (UL{sup -1}) 5.54 {+-}0.39). These findings demonstrated that the combination of two molecular units with similar biological activities (C{sub 60} and ebselen) may be a desirable way of obtaining new and more biologically effective C{sub 60}-based compounds. (author)

  6. Perturbative determination of c{sub sw} for plaquette and Symanzik gauge action and stout link clover fermions

    Energy Technology Data Exchange (ETDEWEB)

    Horsley, R. [Edinburgh Univ. (United Kingdom). School of Physics; Perlt, H.; Schiller, A. [Leipzig Univ. (Germany). Inst. fuer Theoretische Physik; Rakow, P.E.L. [Liverpool Univ. (United Kingdom). Theoretical Physics Division, Dept. of Mathematical Sicences; Schierholz, G. [Deutsches Elektronen-Synchrotron (DESY), Hamburg (Germany)

    2008-06-15

    Using plaquette and Symanzik improved gauge action and stout link clover fermions we determine the improvement coefficient c{sub SW} in one-loop lattice perturbation theory from the off-shell quark-quark-gluon three-point function. In addition, we compute the coefficients needed for the most general form of quark field improvement and present the one-loop result for the critical hopping parameter {kappa}{sub c}. We discuss mean field improvement for c{sub SW} and {kappa}{sub c} and the choice of the mean field coupling for the actions we have considered. (orig.)

  7. A facile synthesis of C{sub 60}-organosilicon hybrid polymers: Considering their tunable optical properties for spin-on-silicon hardmask materials

    Energy Technology Data Exchange (ETDEWEB)

    Choi, Jin-Kyu; Dao, Tung Duy; Kim, Ye-Seul; Jeong, Hyun-Dam, E-mail: hdjeong@chonnam.ac.kr

    2016-09-15

    Organic-inorganic hybrid materials with high refractive index have attracted considerable attention for many optoelectronic applications, including spin-on-type hardmask for ArF lithography (193 nm). In this study, we demonstrate the synthesis of a C{sub 60}-embedded organosilicon hybrid polymer, C{sub 60}-embedded poly-xylene-hexamethyltrisiloxane hybrid (C{sub 60}-PXS), of tunable optical properties. C{sub 60} was covalently bonded to the PXS backbone through Pt-catalyzed hydrosilylation, in which the PXS was formed possibly by unexpected transition metal-catalyzed benzylic C−H silylation and oxygenation of the o-xylene. The C{sub 60}-PXS thin films fabricated using a spin-coating method showed much higher refractive index by 5–22% according to the curing temperatures, than the PXS thin films containing no C{sub 60}. In particular, the C{sub 60}-PXS thin film cured at 350 °C showed the refractive index (n) and extinction coefficient (k) at 193 nm to be 1.61 and 0.29 that are very close to the optimum values for the Si-hardmask. This implies the high applicability of the C{sub 60}-embedded organosilicon hybrid polymer, C{sub 60}-PXS, for the spin-on Si-hardmask in ArF lithography. - Highlights: • A facile synthetic route for C{sub 60}-embedded organosilicon hybrid polymer was presented. • The hybrid polymer showed much higher refractive index than the polymer without C{sub 60}. • The hybrid polymer is highly applicable for Si-hardmask in terms of optical properties. • It is believed that the properties of the hybrid polymer can be further optimized.

  8. Raman and Mid-IR Spectral Analysis of the Atacamite-Structure Hydroxyl/Deuteroxyl Nickel Chlorides Ni2(OH/D)3Cl

    Institute of Scientific and Technical Information of China (English)

    LIU Xiao-Dong; Hagihala Masato; ZHENG Xu-Guang; MENG Dong-Doug; GUO Qi-Xin

    2011-01-01

    @@ Vibrational spectra(Raman 4000-95cm-1 and mid-IR 4000-400cm-1) of the atacamite-structure Ni2(OH)3Cl,including a rarely reported kind of asymmetric trimetric hydrogen bond, as a member of the geometrically frustrated material series and its deuteride Ni2(OD)3Cl are, to the best of our knowledge, reported for the first time and analyzed at room temperature.Through a comparative study of four spectra according to their crystal structural parameters, we assign OH stretching modes v(OH) in a functional group region(3700-3400 cm-1) and their deformation modes δ(NiOH/D) in the correlation peak region(900-600 cm-1)with the corresponding mode frequency ratios ωv(OD)/ωv(OH)≈73% and ωδ(NiOD)/ωδ(NiOH)≈75%, and further self-consistently suggest NiO and Ni-Cl related modes in the fingerprint region(500-200cm-1 and 200-Ocm-1, respectively) by use of the unified six-ligand NiO5Cl and NiO4Cl2 frames.This report may contribute to the spectral analysis of other hydroxyl transition-metal halides and to the understanding of the fundamental physics of their exotic magnetic geometrical frustration property from the spectral changes around the corresponding low transition temperatures.

  9. CX3CL1/CX3CR1 and CCL2/CCR2 Chemokine/Chemokine Receptor Complex in Patients with AMD

    DEFF Research Database (Denmark)

    Falk, Mads Krüger; Singh, Amardeep; Faber, Carsten

    2014-01-01

    PURPOSE: The chemokine receptors CX3CR1 and CCR2 have been implicated in the development of age-related macular degeneration (AMD). The evidence is mainly derived from experimental cell studies and murine models of AMD. The purpose of this study was to investigate the association between expression...... of CX3CR1 and CCR2 on different leukocyte subsets and AMD. Furthermore we measured the plasma levels of ligands CX3CL1 and CCL2. METHODS: Patients attending our department were asked to participate in the study. The diagnosis of AMD was based on clinical examination and multimodal imaging techniques...... positive correlation between CCR2 and CX3CR1 expression on CD8+ cells (r = 0.727, p = 0.0001). We found no difference in plasma levels of CX3CL1 and CCL2 among the groups. CONCLUSIONS: Our results show a down regulation of CX3CR1 on CD8+ cells; this correlated to a low expression of CCR2 on CD8+ cells...

  10. Evolution of the electronic structure of C{sub 60}/La{sub 0.67}Sr{sub 0.33}MnO{sub 3} interface

    Energy Technology Data Exchange (ETDEWEB)

    Xie, Haipeng; Niu, Dongmei, E-mail: mayee@csu.edu.cn, E-mail: ygao@pas.rochester.edu; Lyu, Lu; Zhang, Hong; Zhang, Yuhe; Liu, Peng [Institute of Super-Microstructure and Ultrafast Process in Advanced Materials, School of Physics and Electronics, Central South University, Changsha, Hunan 410083 (China); Wang, Peng; Wu, Di [National Laboratory of Solid State Microstructures and Department of Physics, Nanjing University, Nanjing 210093 (China); Gao, Yongli, E-mail: mayee@csu.edu.cn, E-mail: ygao@pas.rochester.edu [Institute of Super-Microstructure and Ultrafast Process in Advanced Materials, School of Physics and Electronics, Central South University, Changsha, Hunan 410083 (China); Department of Physics and Astronomy, University of Rochester, Rochester, New York 14627 (United States)

    2016-01-04

    The evolution of the electronic structure at the interface between fullerene (C{sub 60}) and La{sub 0.67}Sr{sub 0.33}MnO{sub 3} (LSMO) has been investigated with ultraviolet photoemission spectroscopy and X-ray photoemission spectroscopy. There is a 0.61 eV barrier for the electrons to be injected from LSMO to C{sub 60}. The energy bands keep bending upward with increasing C{sub 60} thickness. A total energy bending of 0.72 eV is observed, changing the C{sub 60} film from n-type to p-type. The n-p transition is ascribed to the diffusion of oxygen from LSMO to C{sub 60} which subsequently strips electrons from C{sub 60}, making the latter p-type. Our results suggest a buffer layer be inserted between the LSMO and C{sub 60} to lower the interface electron barrier and prevent deterioration of the C{sub 60} film in related spintronic devices.

  11. Ionization, evaporation and fragmentation of C{sub 60} in collisions with highly charged C, O and F ions-effect of projectile charge state

    Energy Technology Data Exchange (ETDEWEB)

    Kelkar, A H; Misra, D; Tribedi, L C [Tata Institute of Fundamental Research, Colaba, Mumbai -5 (India)

    2007-09-15

    We study the various inelastic processes such ionization, fragmentation and evaporation of C{sub 60} molecule in collisions with fast heavy ions. We have used 2.33 MeV/u C, O and F projectile ion beams. Various ionization and fragmentation products were detected using time-of-flight mass spectrometer. The multiply charged C{sub 60}{sup r+} ions were detected for maximum r = 4. The projectile charge state (q{sub p}) dependence of the single and double ionization cross sections is well reproduced by a model based on the giant dipole plasmon resonance (GDPR). The q{sub p}-dependence of the fragmentation yields, was found to be linear. Variation of relative yields of the evaporation products of C{sub 60}{sup 2+} (i.e. C{sub 58}{sup 2+}, C{sub 56}{sup 2+} etc) and C{sub 60}{sup 3+} (i.e. C{sub 58}{sup 3+}, C{sub 56}{sup 3+} etc) with q{sub p} has also been investigated for various projectiles.

  12. Non-covalent functionalisation of C{sub 30} fullerene by pyrrole-n-carboxylic acid (n=2, 3). Density functional theory studies

    Energy Technology Data Exchange (ETDEWEB)

    Harismah, Kun [Univ. Muhammadiyah Surakarta (Indonesia). Dept. of Chemical Engineering; Mirzaei, Mahmoud [Isfahan Univ. of Medical Sciences (Iran, Islamic Republic of). Bioinformatics Research Center; Ghasemi, Nahid [Islamic Azad Univ., Arak (Iran, Islamic Republic of). Dept. of Chemistry; Nejati, Mohammad [Islamic Azad Univ., Tehran (Iran, Islamic Republic of). Dept. of Chemistry

    2018-04-01

    For functionalisation of a representative C{sub 30} fullerene nanostructure by pyrrole-n-carboxylic acid (PnCA; n=2, 3) their stabilities and properties were investigated based on density functional theory calculations. Parallel calculations were also done for C{sub 60} fullerene as evidence for comparing the results. Non-covalent interactions are considered to make the functionalised structures. In contrast with the spherical shape of C{sub 60}, the shape of C{sub 30} fullerene is elliptical; therefore, the functionalisation processes were done for both axial and equatorial elliptical positions (AC{sub 30} and EC{sub 30}). The results indicated that both the positions of C{sub 30} have almost equivalent chances to be functionalised by PnCA; but functionalisation by P2CA is slightly more favourable than P3CA, either for C{sub 60}. The illustrated molecular orbitals' distributions indicated that the direction of charge transfer could be considered from PnCA counterparts to fullerene counterparts. The molecular properties indicated more reactivity for C{sub 30} than for C{sub 60} fullerene. Finally, the atomic scale quadrupole coupling constants indicated different roles for N and O atoms of PnCA in the functionalised models.

  13. Human serum albumin interactions with C{sub 60} fullerene studied by spectroscopy, small-angle neutron scattering, and molecular dynamics simulations

    Energy Technology Data Exchange (ETDEWEB)

    Li, Song [Vanderbilt University, Department of Chemical and Biomolecular Engineering (United States); Zhao, Xiongce [NIDDK, National Institutes of Health (United States); Mo, Yiming [Institute of Agriculture, University of Tennessee (United States); Cummings, Peter T., E-mail: cummingspt@ornl.gov [Vanderbilt University, Department of Chemical and Biomolecular Engineering (United States); Heller, William T., E-mail: hellerwt@ornl.gov [Oak Ridge National Laboratory, Center for Structural Molecular Biology (United States)

    2013-07-15

    Concern about the toxicity of engineered nanoparticles, such as the prototypical nanomaterial C{sub 60} fullerene, continues to grow. While, evidence continues to mount that C{sub 60} and its derivatives may pose health hazards, the specific molecular interactions of these particles with biological macromolecules require further investigation. In this article, we report combined experimental and theoretical studies on the interaction of one of the most prevalent proteins in the human body, human serum albumin (HSA), with C{sub 60} in an aqueous environment. The C{sub 60}-HSA interaction was probed by circular dichroism (CD) spectroscopy, small-angle neutron scattering (SANS), and atomistic molecular dynamics (MD) simulations to understand C{sub 60}-driven changes in the structure of HSA in solution. The CD spectroscopy demonstrates that the secondary structure of the protein decreases in {alpha}-helical content in response to the presence of C{sub 60} (0.68 nm in diameter). Similarly, C{sub 60} produces subtle changes in the solution conformation of HSA (an 8.0 nm Multiplication-Sign 3.8 nm protein), as evidenced by the SANS data and MD simulations, but the data do not indicate that C{sub 60} changes the oligomerization state of the protein, such as by inducing aggregation. The results demonstrate that the interaction is not highly disruptive to the protein in a manner that would prevent it from performing its physiological function.

  14. Reactive organic air components (C{sub 6}-C{sub 12}) of anthropogenic and biogenic origin in deciduous and coniferous forests. Final report; Reaktive organische Luftkomponenten (C{sub 6}-C{sub 12}) anthropogenen und biogenen Ursprungs in Laub- und Nadelwaeldern. Abschlussbericht

    Energy Technology Data Exchange (ETDEWEB)

    Steinbrecher, R.; Fehsenfeld, U.; Hauff, K.; Jocher, M.; Kolb, C.; Reichmann, A.; Steinbrecher, J.; Tranos, S.; Wiedemann, M.

    1996-08-01

    Biogenic hydrocarbons are known to act as important precursors in tropospheric photochemical ozone formation. Large uncertainties exist about the composition of the mix of volatile organic compounds, emitted by various plant species and the respective emission rates. The emission and deposition behavior of C{sub 6} to C{sub 12} volatile organic compounds (VOC) in Norway spruce forests, oak/pine forests, grassland and the Mediterranean Garigue were studied in detail. The cuvette technique was used to study the emission form the soil, trunks and twigs. The gradient method and the REA-technique were used to obtain canopy fluxes. Among the investigated ecosystems, forests and the Mediterranean Garigue were strong monoterpene emitters, grassland emitted negligible amounts of VOC. Tall forests may act as a sink for anthropogenic hydrocarbons. In a dense Norway spruce forests the contribution of the soil to the total canopy emission was small, the fraction of the steam region may range from 1 to 64% and is not clear yet. For the upper suncrown, with ca. 80% of the needle surfaces the most important source for isoprene and monoterpenes of a closed canopy, a emission factor for {alpha}-pinene of 636 pmol m{sup -2} total needle surface s{sup -1} (30 C leaf temperature and 1000 {mu}E PAR) was calculated. In contrast to the general opinion the main controlling factors of the {alpha}-pinene emission from Norway spruce twigs and the monoterpene emission from Mediterranean oaks are light and temperature. The results of this research were used to update biogenic VOC emission inventories and a significant improvement was achieved. (orig.) [Deutsch] Biogene Kohlenwasserstoffe sind wichtige Vorlaeufer fuer die photochemische Ozonbildung in der Troposphaere. Ueber die qualitative Zusammensetzung der Emissionen von fluechtigen organischen Verbindungen aus der Vegetation und die Quellenstaerken der verschiedenen Verbindungen bestehen grosse Unsicherheiten. In Fichtenwaeldern, Kiefern

  15. Interaction between fullerene halves C{sub n} (n ≤ 40) and single wall carbon nanotube

    Energy Technology Data Exchange (ETDEWEB)

    Sharma, Amrish, E-mail: amrish99@gmail.com; Kaur, Sandeep, E-mail: sipusukhn@gmail.com [Department of Physics, Punjabi University, Patiala (India); Mudahar, Isha, E-mail: isha@pbi.ac.in [Department of Basic and Applied Sciences, Punjabi University, Patiala (India)

    2016-05-06

    We have investigated the structural and electronic properties of carbon nanotube with small fullerene halves C{sub n} (n ≤ 40) which are covalently bonded to the side wall of an armchair single wall carbon nanotube (SWCNT) using first principle method based on density functional theory. The fullerene size results in weak bonding between fullerene halves and carbon nanotube (CNT). Further, it was found that the C-C bond distance that attaches the fullerene half and CNT is of the order of 1.60 Å. The calculated binding energies indicate the stability of the complexes formed. The HOMO-LUMO gaps and electron density of state plots points towards the metallicity of the complex formed. Our calculations on charge transfer reveal that very small amount of charge is transferred from CNT to fullerene halves.

  16. The Csub(N) method in cylindrical geometry and one-velocity theory

    International Nuclear Information System (INIS)

    Kavenoky, A.

    1975-01-01

    The Csub(N) method of solving the transport equation has been developed at Saclay during the last few years: its main advantage is that the computing time is independent of the size of the media considered. This method is based on a lemma proved by Placzek: an integral equation is provided for the angular flux at the boundaries of the media, its kernel is the infinite medium Green's function. The knowledge of the angular flux at the boundaries of the media allows the fluxes to be calculated at any point. The report is devoted to the application to classical problems in one velocity cylindrical geometry: albedo of the inner and outer problems, extrapolation length for the Milne problem, critical radius [fr

  17. A quantum group approach to c{sub L} > 1 Liouville gravity

    Energy Technology Data Exchange (ETDEWEB)

    Suzuki, Takashi

    1995-03-01

    A candidate of c{sub L} > 1 Liouville gravity is studied via infinite dimensional representations of U{sub q}sl(2, C) with q at a root of unity. We show that vertex operators in this Liouville theory are factorized into classical vertex operators and those which are constructed from finite dimensional representations of U{sub q}sl(2, C). Expressions of correlation functions and transition amplitudes are presented. We discuss about our results and find an intimate relation between our quantization of the Liouville theory and the geometric quantization of moduli space of Riemann surfaces. An interpretation of quantum space-time is also given within this formulation. (author).

  18. On schizosymmetric superfields and sl(2/1, C){sub R} supersymmetry

    Energy Technology Data Exchange (ETDEWEB)

    Jarvis, P.D. [School of Mathematics and Physics, University of Tasmania, Hobart, TAS (Australia); Fienberg, K.S. [School of Mathematics and Physics, University of Tasmania, Hobart, TAS (Australia); School of Geography and Environmental Studies, University of Tasmania, Hobart, TAS (Australia)

    2001-05-11

    Superfield expansions over four-dimensional graded spacetime (x{sup {mu}}, {theta}{sup {nu}}), with Minkowski coordinates x extended by vector Grassmann variables {theta}, are investigated. By appropriate identification of the physical Lorentz algebra in the even and odd parts of the superfield, a typology of 'schizofields' containing both integer and half-integer spin fields is established. For two of these types, identified as 'gauge potential'-like and 'field strength'-like schizofields, an sl(2/1, C){sub R} supersymmetry at the component field level is demonstrated. Prospects for a schizofield calculus, and application of these types of field to the particle spectrum, are adumbrated. (author)

  19. Photocatalytic degradation of hexadecyl trimethyl ammonium chloride C/sub 19/H/sub 42/NCl

    International Nuclear Information System (INIS)

    Hassan, M.U.; Anwar, J.; Saif, M.J.

    2008-01-01

    Surfactants in the environment are a prerequisite for the sustainable development of human health and ecosystems. Surfactants are important in daily life in households as well as in industrial cleansing processes. It is important to have a detailed knowledge about their lifetime in the environment, their biodegradability in wastewater treatment plants and in natural waters, and their ecotoxicity. Most of the issues on environmental acceptability focus on the effects on the environment associated with the use and disposal of these surfactants. These effects are taken into account by a risk assessment. The first step in a risk assessment is an estimate of the concentrations of surf act ants in the environmental compartment of interest, such as wastewater treatment plant effluents, surface waters, sediments, and soils. This estimate is generated either by actual measurement or by prediction via modelling. The measured or predicted concentrations are then compared to the concentrations of surfactant known to be toxic to organisms living in these environmental compartments. There are many situations where industry is producing both heavy metals ions and organic pollutants, Successful treatment of effluents of this type to achieve legislative compliance will depend on whether the heavy metals effect the process of degradation of the organic species and whether the presence of organic molecules hinder the process of removal of heavy metals. Degradation of cationic surfactant was studied with a photolytic cell system. Compressed air was used as oxidant and the temperature was maintained at 25-30 degree C. Effect of UV source, hydrogen peroxide (H/sub 2/O/sub 2/) and titanium (TiO/sub 2/) on Hexadecyl trimethyl ammonium Chloride C/sub 19/H/sub 42/NCl were recorded. HPLC and IR were used to analyse to study the rate of degradation of C/sub 19/H/sub 42/NCl. (author)

  20. A C{sub 2}-symmetric ratiometric fluorescence and colorimetric anion sensor based on pyrrole derivative

    Energy Technology Data Exchange (ETDEWEB)

    Liu Ge [Department of Chemistry, Chifeng University, Chifeng 024000 (China); Shao Jie, E-mail: njshao@live.c [Department of Chemistry and Materials Science, Nanjing Forestry University, Nanjing 210037 (China)

    2011-07-15

    A C{sub 2}-symmetric fluorescence and colorimetric anion sensor (1) based on pyrrole derivative was designed and synthesized according to binding site-signaling subunit approach. The compound 1 was easily prepared by reaction of pyrrole-2,5-dicarboxaldehyde with 4-nitrophenylhydrazine in ethanol (yield=78%). In DMSO, the sensor 1 exhibited a visible color change from red to brown upon exposure to anions such as AcO{sup -} and F{sup -}; however, no obvious color changes were observed when the other tested anions (e. g. H{sub 2}PO{sub 4}{sup -}, Cl{sup -}, Br{sup -} and I{sup -}) were added. There was a significant redshift ({Delta}{lambda}{sub max}=160 nm) in UV-vis spectrum during UV-vis spectral titrations. In particular, the sensor 1 showed ratiometric fluorescence responses to anions. - Highlights: {yields} C{sub 2}-symmetric fluorescence and colorimetric anion sensor based on pyrrole derivative was designed and synthesized according to binding site-signaling subunit approach. {yields} The sensor was easily prepared by reaction of pyrrole-2,5-dicarboxaldehyde with 4-nitrophenylhydrazine in ethanol (yield=78%). {yields} In DMSO, the sensor exhibited a visible color change from red to brown upon exposure to anions such as AcO{sup -} and F{sup -}, however, no obvious color changes were observed when the other anions tested (e. g. H{sub 2}PO{sub 4}{sup -}, Cl{sup -}, Br{sup -} and I{sup -}) were added. {yields} The sensor showed ratiometric fluorescence responses to anions.

  1. Production of anti-fullerene C{sub 60} polyclonal antibodies and study of their interaction with a conjugated form of fullerene

    Energy Technology Data Exchange (ETDEWEB)

    Hendrickson, O. D., E-mail: odhendrick@gmail.com; Fedyunina, N. S. [Russian Academy of Sciences, Institute of Biochemistry (Russian Federation); Martianov, A. A. [Moscow State University (Russian Federation); Zherdev, A. V.; Dzantiev, B. B. [Russian Academy of Sciences, Institute of Biochemistry (Russian Federation)

    2011-09-15

    The aim of this study was to produce anti-fullerene C{sub 60} antibodies for the development of detection systems for fullerene C{sub 60} derivatives. To produce anti-fullerene C{sub 60} antibodies, conjugates of the fullerene C{sub 60} carboxylic derivative with thyroglobulin, soybean trypsin inhibitor, and bovine serum albumin were synthesized by carbodiimide activation and characterized. Immunization of rabbits by the conjugates led to the production of polyclonal anti-fullerene antibodies. The specificity of the immune response to fullerene was investigated. Indirect competitive immunoenzyme assay was developed for the determination of conjugated fullerene with detection limits of 0.04 ng/mL (calculated for coupled C{sub 60}) and 0.4 ng/mL (accordingly to total fullerene-protein concentration).

  2. A combined crossed molecular beams and theoretical study of the reaction CN + C{sub 2}H{sub 4}

    Energy Technology Data Exchange (ETDEWEB)

    Balucani, Nadia, E-mail: nadia.balucani@unipg.it [Dipartimento di Chimica, Biologia e Biotecnologie, Università degli Studi di Perugia, Perugia (Italy); Leonori, Francesca; Petrucci, Raffaele [Dipartimento di Chimica, Biologia e Biotecnologie, Università degli Studi di Perugia, Perugia (Italy); Wang, Xingan [Dipartimento di Chimica, Biologia e Biotecnologie, Università degli Studi di Perugia, Perugia (Italy); Department of Chemical Physics, University of Science and Technology of China, Hefei 230026 (China); Casavecchia, Piergiorgio [Dipartimento di Chimica, Biologia e Biotecnologie, Università degli Studi di Perugia, Perugia (Italy); Skouteris, Dimitrios [Scuola Normale Superiore, Pisa (Italy); Albernaz, Alessandra F. [Instituto de Física, Universidade de Brasília, Brasília (Brazil); Gargano, Ricardo [Instituto de Física, Universidade de Brasília, Brasília (Brazil); Departments of Chemistry and Physics, University of Florida, Quantum Theory Project, Gainesville, FL 32611 (United States)

    2015-03-01

    Highlights: • The CN + C{sub 2}H{sub 4} reaction was investigated in crossed beam experiments. • Electronic structure calculations of the potential energy surface were performed. • RRKM estimates qualitatively reproduce the experimental C{sub 2}H{sub 3}NC yield. - Abstract: The CN + C{sub 2}H{sub 4} reaction has been investigated experimentally, in crossed molecular beam (CMB) experiments at the collision energy of 33.4 kJ/mol, and theoretically, by electronic structure calculations of the relevant potential energy surface and Rice–Ramsperger–Kassel–Marcus (RRKM) estimates of the product branching ratio. Differently from previous CMB experiments at lower collision energies, but similarly to a high energy study, we have some indication that a second reaction channel is open at this collision energy, the characteristics of which are consistent with the channel leading to CH{sub 2}CHNC + H. The RRKM estimates using M06L electronic structure calculations qualitatively support the experimental observation of C{sub 2}H{sub 3}NC formation at this and at the higher collision energy of 42.7 kJ/mol of previous experiments.

  3. Characteristics of Ti{sub 3}C{sub 2}X–Chitosan Films with Enhanced Mechanical Properties

    Energy Technology Data Exchange (ETDEWEB)

    Hu, Chunfeng, E-mail: chfhu@live.cn [Key Laboratory of Advanced Technologies of Materials, Ministry of Education, School of Materials Science and Engineering, Southwest Jiaotong University, Chengdu (China); Shen, Fei [Center of Nanomaterials for Renewable Energy, State Key Laboratory of Electrical Insulation and Power Equipment, School of Electrical Engineering, Xi’an Jiaotong University, Xi’an (China); Zhu, Degui [Key Laboratory of Advanced Technologies of Materials, Ministry of Education, School of Materials Science and Engineering, Southwest Jiaotong University, Chengdu (China); Zhang, Haibin [Institute of Nuclear Physics and Chemistry, China Academy of Engineering Physics, Mianyang (China); Xue, Jianming [State Key Laboratory of Nuclear Physics and Technology, Center for Applied Physics and Technology, Peking University, Beijing (China); Han, Xiaogang, E-mail: chfhu@live.cn [Center of Nanomaterials for Renewable Energy, State Key Laboratory of Electrical Insulation and Power Equipment, School of Electrical Engineering, Xi’an Jiaotong University, Xi’an (China)

    2017-01-25

    Chitosan-reinforced Ti{sub 3}C{sub 2}X films were successfully fabricated by infiltrating Ti{sub 3}C{sub 2}X suspensions containing different chitosan contents followed by vacuum drying. The designed chitosan contents were 0, 7, 10, and 14 wt%. It was determined that as-prepared films had shell-like nanolaminar microstructure. Displacement of Ti{sub 3}C{sub 2}X nanosheets increased from 24.254 Å (0 wt%) to 28.822 Å (10 wt%) and then decreased to 28.132 Å (14 wt%) with increment of chitosan content. Tensile strength of films continuously increased from 8.20 to 43.52 MPa, enhancing 5.3 times. Electrical resistivity of films increased from 0.39 mΩ cm (0 wt%) to 54.91 mΩ cm (14 wt%). Only pure Ti{sub 3}C{sub 2}X film could be used as electrode in the sodium battery.

  4. PbCl2-tuned inorganic cubic CsPbBr3(Cl) perovskite solar cells with enhanced electron lifetime, diffusion length and photovoltaic performance

    Science.gov (United States)

    Li, Bo; Zhang, Yanan; Zhang, Luyuan; Yin, Longwei

    2017-08-01

    Inorganic CsPbBr3 perovskite is arousing great interest following after organic-inorganic hybrid halide perovskites, and is found as a good candidate for photovoltaic devices for its prominent photoelectric property and stability. Herein, we for the first time report on PbCl2-tuned inorganic Cl-doped CsPbBr3(Cl) perovskite solar cells with adjustable crystal structure and Cl doping for enhanced carrier lifetime, extraction rate and photovoltaic performance. The effect of PbCl2 on the morphologies, structures, optical, and photovoltaic performance of CsPbBr3 perovskite solar cells is investigated systemically. Compared with orthorhombic CsPbBr3, cubic CsPbBr3 demonstrates a significant improvement for electron lifetime (from 6.7 ns to 12.3 ns) and diffusion length (from 69 nm to 197 nm), as well as the enhanced electron extraction rate from CsPbBr3 to TiO2. More importantly, Cl doping benefits the further enhancement of carrier lifetime (14.3 ns) and diffusion length (208 nm). The Cl doped cubic CsPbBr3(Cl) perovskite solar cell exhibits a Jsc of 8.47 mA cm-2 and a PCE of 6.21%, superior to that of pure orthorhombic CsPbBr3 (6.22 mA cm-2 and 3.78%). The improvement of photovoltaic performance can be attributed to enhanced carrier lifetime, diffusion length and extraction rates, as well as suppressed nonradiative recombination.

  5. Cloning, expression and purification of cytochrome c{sub 6} from the brown alga Hizikia fusiformis and complete X-ray diffraction analysis of the structure

    Energy Technology Data Exchange (ETDEWEB)

    Akazaki, Hideharu [Bio-organic Chemistry Laboratory, Graduate School of Bioresource Sciences, Nihon University, Kameino 1866, Fujisawa-shi, Kanagawa 252-8510 (Japan); Kawai, Fumihiro [Protein Design Laboratory, Graduate School of Integrated Science, Yokohama City University, 1-7-29 Suehiro-cho, Tsurumi, Yokohama 230-0045 (Japan); Chida, Hirotaka; Matsumoto, Yuichirou; Hirayama, Mao; Hoshikawa, Ken [Bio-organic Chemistry Laboratory, Graduate School of Bioresource Sciences, Nihon University, Kameino 1866, Fujisawa-shi, Kanagawa 252-8510 (Japan); Unzai, Satoru [Protein Design Laboratory, Graduate School of Integrated Science, Yokohama City University, 1-7-29 Suehiro-cho, Tsurumi, Yokohama 230-0045 (Japan); Hakamata, Wataru; Nishio, Toshiyuki; Park, Sam-Yong; Oku, Tadatake, E-mail: oku@brs.nihon-u.ac.jp [Bio-organic Chemistry Laboratory, Graduate School of Bioresource Sciences, Nihon University, Kameino 1866, Fujisawa-shi, Kanagawa 252-8510 (Japan)

    2008-08-01

    The crystal structure of cytochrome c{sub 6} from the brown alga H. fusiformis has been determined at 1.6 Å resolution. The amino-acid sequence and tertiary structure of H. fusiformis cytochrome c{sub 6} were very similar to those of red algal cytochrome c{sub 6} rather than those of green algal cytochrome c{sub 6}. The primary sequence of cytochrome c{sub 6} from the brown alga Hizikia fusiformis has been determined by cDNA cloning and the crystal structure has been solved at 1.6 Å resolution. The crystal belonged to the tetragonal space group P4{sub 1}2{sub 1}2, with unit-cell parameters a = b = 84.58, c = 232.91 Å and six molecules per asymmetric unit. The genome code, amino-acid sequence and crystal structure of H. fusiformis cytochrome c{sub 6} were most similar to those of red algal cytochrome c{sub 6}. These results support the hypothesis that brown algae acquired their chloroplasts via secondary endosymbiosis involving a red algal endosymbiont and a eukaryote host.

  6. The H{sub 60}Si{sub 6}C{sub 54} heterofullerene as high-capacity hydrogen storage medium

    Energy Technology Data Exchange (ETDEWEB)

    Yong, Yongliang, E-mail: ylyong@haust.edu.cn [College of Physics and Engineering, Henan University of Science and Technology, Luoyang 471003 (China); Department of Physics, Zhejiang University, Hangzhou 310027 (China); Zhou, Qingxiao; Li, Xiaohong; Lv, Shijie [College of Physics and Engineering, Henan University of Science and Technology, Luoyang 471003 (China)

    2016-07-15

    With the great success in Si atoms doped C{sub 60} fullerene and the well-established methods for synthesis of hydrogenated carbon fullerenes, this leads naturally to wonder whether Si-doped fullerenes are possible for special applications such as hydrogen storage. Here by using first-principles calculations, we design a novel high-capacity hydrogen storage material, H{sub 60}Si{sub 6}C{sub 54} heterofullerene, and confirm its geometric stability. It is found that the H{sub 60}Si{sub 6}C{sub 54} heterofullerene has a large HOMO-LUMO gap and a high symmetry, indicating it is high chemically stable. Further, our finite temperature simulations indicate that the H{sub 60}Si{sub 6}C{sub 54} heterofullerene is thermally stable at 300 K. H{sub 2} molecules would enter into the cage from the Si-hexagon ring because of lower energy barrier. Through our calculation, a maximum of 21 H{sub 2} molecules can be stored inside the H{sub 60}Si{sub 6}C{sub 54} cage in molecular form, leading to a gravimetric density of 11.11 wt% for 21H{sub 2}@H{sub 60}Si{sub 6}C{sub 54} system, which suggests that the hydrogenated Si{sub 6}C{sub 54} heterofullerene could be suitable as a high-capacity hydrogen storage material.

  7. Ejecting intact large molecular structures by C{sub 60} ion impact upon bio-organic solids; Ejection de tres grandes structures moleculaires intactes par impact de C{sub 60} sur des solides bioorganiques

    Energy Technology Data Exchange (ETDEWEB)

    Brunelle, A.; Della Negra, S.; Deprun, C.; Depauw, J.; Jacquet, D.; Le Beyec, Y.; Pautrat, N. [Experimental Research Division, Inst. de Physique Nucleaire, Paris-11 Univ., 91 - Orsay (France); Haakansson, P. [Division of Ion Physics, Angstrom Laboratory, Uppsala Univ. Uppsala (Sweden)

    1999-11-01

    C{sub 60} molecules accelerated to MeV energies (20 MeV) have been used to induce the desorption-ionization of large bio-molecules from solid samples. In the case of the trypsin molecules, the secondary molecular ion emission yield is about two orders of magnitude larger than with MeV atomic ions. This is a consequence of the very high energy density deposited in solids by 20 MeV C{sub 60} projectiles that gives rise to a large amount of matter ejected after each impact. Although time-of-flight mass spectra can be recorded within a few seconds, it is more the mechanistic aspects in comparison with other particle induced desorption methods, which are the objective of these first results with energetic fullerenes. (authors) 1 fig.

  8. Effect of glycolate on the activity of ribulosediphosphate and phosphoenolpyruvate carboxylases in C/sub 3/ and C/sub 4/ plants at different O/sub 2/ concentrations

    Energy Technology Data Exchange (ETDEWEB)

    Popova, L; Dimitrova, O [Bylgarska Akademiya na Naukite, Sofia. Inst. po Fiziologiya na Rasteniyata

    1981-01-01

    The experiments are carried out with pisum and maize plants grown in a chamber under controlled conditions. The activity of the two enzymes is recorded by the amount of fixed H/sup 14/CO/sub 3/ in acid-stable products of the reactions. The effect of glycolate on the activity of the carboxylating enzymes is largely related to the effect of O/sub 2/ on the activity of the RuDP and PEP carboxylases. The stimulating effect of glucolate on the activity of the carboxylating enzymes is probably of a regulatory significance. An essential conclusion is that O/sub 2/ attacks C/sub 4/ photosynthesis not only on inhibiting the RuDP carboxylase in bundle sheath cells, but it also inhibits the activity of the main carboxylating enzyme in C/sub 4/ plants-the PEP carboxylase.

  9. Time-resolved x-ray diffraction measurement of C{sub 60} under high pressure and temperature using synchrotron radiation

    Energy Technology Data Exchange (ETDEWEB)

    Horikawa, T [Graduate School of Engineering Science, Osaka University, Toyonaka, Osaka 560-8531 (Japan); Suito, K [Graduate School of Engineering Science, Osaka University, Toyonaka, Osaka 560-8531 (Japan); Kobayashi, M [Graduate School of Engineering Science, Osaka University, Toyonaka, Osaka 560-8531 (Japan); Onodera, A [Graduate School of Engineering Science, Osaka University, Toyonaka, Osaka 560-8531 (Japan)

    2002-11-11

    C{sub 60} has been studied by means of time-resolved x-ray diffraction measurements using synchrotron radiation. Diffraction patterns were recorded at intervals of 1-10 min for samples under high pressure (12.5 and 14.3 GPa) and high temperature (up to 800 deg. C) for, at the longest, 3 h. Time, pressure, and temperature dependences of the C{sub 60} structure are presented and the relevance to the hardness of materials derived from C{sub 60} is discussed.

  10. Anisometric C>60 Fullerene Colloids Assisted by Structure-Directing Agent

    Energy Technology Data Exchange (ETDEWEB)

    Penterman, S. [Cornell Univ., Ithaca, NY (United States); Liddell Watson, Chekesha M. [Cornell Univ., Ithaca, NY (United States); Escobedo, Fernando A. [Cornell Univ., Ithaca, NY (United States); Cohen, Itai [Cornell Univ., Ithaca, NY (United States)

    2016-08-05

    Colloidal synthesis and assembly provide low cost, large area routes to mesoscale structures. In particular, shape-anisotropic particles may form crystalline, plastic crystalline, complex liquid crystalline and glassy phases. Arrangements in each order class have been used to generate photonic materials. For example, large photonic band gaps have been found for photonic crystals, hyperuniform photonic glasses, and also for plastic crystals at sufficient refractive index contrast. The latter structures support highly isotropic bandgaps that are desirable for free-form waveguides and LED out-coupling. Photonic glasses with optical gain lead to self-tuned lasing by the superposition of multiply scattered light. Typically, extrinsic media such as organic dyes, rare earths, lanthanides and quantum dots are used to impart optical gain in photonic solids. The present work advances fullerene microcrystals as a new materials platform for ‘active’ light emitting in colloid-based photonic crystals. Fullerenes support singlet excited states that recombine to produce a characteristic red photoluminescence. C>60 also has a high refractive index (n ~ 2.2) and transparency (> 560 nm)9 so that inverse structures are not required.

  11. The carbide M{sub 7}C{sub 3} in low-temperature-carburized austenitic stainless steel

    Energy Technology Data Exchange (ETDEWEB)

    Ernst, Frank, E-mail: frank.ernst@cwru.edu [Department of Materials Science and Engineering, Case Western Reserve University, Cleveland, OH 44106-7204 (United States); Li, Dingqiang; Kahn, Harold; Michal, Gary M.; Heuer, Arthur H. [Department of Materials Science and Engineering, Case Western Reserve University, Cleveland, OH 44106-7204 (United States)

    2011-04-15

    Prolonged low-temperature gas-phase carburization of AISI 316L-type austenitic stainless steel can cause intragranular precipitation of the carbide M{sub 7}C{sub 3} (M: randomly dispersed Fe, Cr, Ni). Transmission electron microscopy revealed that the carbide particles have the shape of needles. They grow by a ledge-migration mechanism and in a crystallographic orientation relationship to the austenite matrix that enables highly coherent interphase interfaces. A small solubility limit of Ni in the carbide and restricted Ni diffusivity at the processing temperature leads to Ni pileup around the particles and may explain the extreme aspect ratio of the particle shape. These characteristics closely resemble what has been observed earlier for precipitates of M{sub 5}C{sub 2} under slightly different processing conditions and can be rationalized by considering the particular constraints imposed by carburization at low temperature.

  12. Measurement of the spin-spin correlation parameter C/sub LL/(THETA) in proton-proton scattering

    International Nuclear Information System (INIS)

    Stuart, S.J.

    1982-08-01

    The experimental procedures and methods of data analysis used to measure the spin-spin correlation parameter C/sub LL/(THETA) in proton-proton scattering at thirteen different energies in the range 300 to 800 MeV are presented. The results compare favorably with previous data. Good agreement is found with phase shift predictions at energies below 500 MeV

  13. Solvent-free functionalization of fullerene C{sub 60} and pristine multi-walled carbon nanotubes with aromatic amines

    Energy Technology Data Exchange (ETDEWEB)

    Ramírez-Calera, Itzel J. [Centro de Ciencias Aplicadas y Desarrollo Tecnológico, Universidad Nacional Autónoma de México, Circuito Exterior C. U., 04510, México, D.F. (Mexico); Meza-Laguna, Victor [Instituto de Ciencias Nucleares, Universidad Nacional Autónoma de México, Circuito Exterior C. U., 04510 México, D.F. (Mexico); Gromovoy, Taras Yu. [O.O. Chuiko Institute of Surface Chemistry, National Academy of Sciences of the Ukraine, Gen. Naumova 17, 03164 Kiev (Ukraine); Chávez-Uribe, Ma. Isabel [Instituto de Química, Universidad Nacional Autónoma de México, Circuito Exterior C. U., 04510 México, D.F. (Mexico); Basiuk, Vladimir A., E-mail: basiuk@nucleares.unam.mx [Instituto de Ciencias Nucleares, Universidad Nacional Autónoma de México, Circuito Exterior C. U., 04510 México, D.F. (Mexico); Basiuk, Elena V., E-mail: elbg1111@gmail.com [Centro de Ciencias Aplicadas y Desarrollo Tecnológico, Universidad Nacional Autónoma de México, Circuito Exterior C. U., 04510, México, D.F. (Mexico)

    2015-02-15

    Highlights: • Pristine multi-walled carbon nanotubes were functionalized with aromatic amines. • The amines add onto nanotube defects, likewise they add onto fullerene C{sub 60}. • The addition takes place at elevated temperature and without organic solvents. • Functionalized nanotubes were characterized by a number of instrumental techniques. - Abstract: We employed a direct one-step solvent-free covalent functionalization of solid fullerene C{sub 60} and pristine multi-walled carbon nanotubes (MWCNTs) with aromatic amines 1-aminopyrene (AP), 2-aminofluorene (AF) and 1,5-diaminonaphthalene (DAN). The reactions were carried out under moderate vacuum, in a wide temperature range of 180–250 °C, during relatively short time of about 2 h. To confirm successful amine attachment, a large number of analytical techniques were used (depending on the nanomaterial functionalized) such as Fourier transform infrared, Raman, X-ray photoelectron, {sup 13}C cross-polarization magic angle spinning NMR spectroscopy, thermogravimetric analysis, laser-desorption ionization time-of-flight mass spectrometry, temperature-programmed desorption with mass spectrometric detection, as well as scanning and transmission electron microscopy. The nucleophilic addition of the aromatic amines to C{sub 60} molecule was studied theoretically by using density functional theory (PBE GGA functional with Grimme dispersion correction in conjunction with the DNP basis set). In the case of crystalline C{sub 60}, the solvent-free technique has a limited applicability due to poor diffusion of vaporous aromatic amines into the bulk. Nevertheless, the approach proposed allows for a facile preparation of aromatic amine-functionalized pristine MWCNTs without contamination with other chemical reagents, detergents and solvents, which is especially important for a vast variety of nanotube applications spanning from nanoelectronics to nanomedicine.

  14. Ferroelectric response in an achiral non-symmetric bent liquid crystal:C{sub 12}C{sub 10}

    Energy Technology Data Exchange (ETDEWEB)

    Subrahmanyam, S.V.; Chalapathi, P.V. [Department of Physics, University College of Engineering, Jawaharlal Nehru Technological University Kakinada, Kakinada 533003 (India); Mahabaleshwara, S.; Srinivasulu, M. [Department of Chemistry, Manipal Institute of Technology, Manipal University, Manipal 576104 (India); George, A.K. [Department of Physics, College of Sciences, Sultan Qaboos University, PO Box-36, PC-123, Muscat (Oman); Potukuchi, D.M., E-mail: potukuchidm@yahoo.com [Department of Physics, University College of Engineering, Jawaharlal Nehru Technological University Kakinada, Kakinada 533003 (India)

    2014-10-01

    An achiral Non-Symmetric Bent Liquid Crystal (BLC) with a Oxadiazole based hetero cyclic central moiety, abbreviated as C{sub 12}C{sub 10} viz., dodecyl[4-{5-(4′-decyloxy)biphenyl-4-yl}-1,2,4-oxadiazol-3-yl]benzoate, exhibiting FerroElectric (FE) response is reported. Product is confirmed by {sup 1}H NMR, {sup 13}C NMR and elemental analysis. Characterization of BLC phases is carried out by Polarized Optical Microscopy (POM), Differential Scanning Calorimetry (DSC), Spontaneous Polarization (P{sub S}) and Low Frequency (10 Hz–10 MHz) Dielectric Relaxation studies. C{sub 12}C{sub 10} exhibits enantiotropic LC SmA, FE B{sub 2}, SmG, SmE phase variance. I–SmA, B{sub 2}–SmG and SmG–SmE transitions are of first order nature. FE B{sub 2} phases exhibits a moderate P{sub S} of ∼80 nC cm{sup −2}. B{sub 2} phase exhibits Curie–Weiss behavior to confirm FE nature. Off-centered low frequency (KHz) dispersion infers a scissor mode and a high frequency (MHz) mode to reflect the distinct time-scale response. Dielectric Dispersion is relatively susceptible in lower frequency KHz region. Arrhenius shift in Relaxation Frequency (f{sub R}) infers higher activation energy (E{sub a}) in non-FE phases for HF mode and lower value for KHz mode. Trends of f{sub R}, dielectric strength Δε, α-parameter and E{sub a} are discussed in view of the data reported in other LC compounds.

  15. Interaction of multicharged ions with molecules (CO{sub 2}, C{sub 60}) by coincident electron spectroscopy

    Energy Technology Data Exchange (ETDEWEB)

    Moretto-Capelle, P.; Bordenave-Montesquieu, D.; Bordenave-Montesquieu, A. [Universite Paul Sabatier, Toulouse (France). Lab. CAR-IRSAMC

    2001-07-01

    First results for the investigation of electron capture processes in collisions between multicharged ions and molecule targets using electron spectroscopy in coincidence with charged fragments, are presented. It is shown that a much more detailed investigation of the capture reaction can be achieved using molecular instead of heavy atomic targets provided that an analysis of the target dissociation is made. The collisional systems {sup 18}O{sup 8+}+Ar, CO{sub 2} and C{sub 60} have been studied at 80 keV. Non coincident electron spectra as well as first results of double or triple coincidence experiments are discussed. Kinetic energy distributions of the C{sub n}{sup +} fragments (n=1 to 8) produced in multiple capture processes from C{sub 60} target are given. A detailed investigation of the double capture process with CO{sub 2} molecule allows the measurement of kinetic energy release distributions (KERD) which characterize the dissociation of CO{sub 2}{sup 2+} molecular ions; our results are found to be very similar to those measured in double photoionisation experiments. (orig.)

  16. Interaction of protons with the C{sub 60} molecule: calculation of deposited energies and electronic stopping cross sections (v{sub {<=}}5 au)

    Energy Technology Data Exchange (ETDEWEB)

    Moretto-Capelle, P. [Laboratoire CAR, IRSAMC, UMR 5589 CNRS, Universite Paul Sabatier, Toulouse (France)]. E-mail: pmc@irsamc.ups-tlse.fr; Bordenave-Montesquieu, D.; Rentenier, A.; Bordenave-Montesquieu, A. [Laboratoire CAR, IRSAMC, UMR 5589 CNRS, Universite Paul Sabatier, Toulouse (France)

    2001-09-28

    The energy deposited by a proton in a C{sub 60} molecule is calculated over a broad collision velocity range from 0.1 to 5 au, using the free-electron gas model of Lindhard and Winther (1964 Mat. Fys. Medd. K Dan. Vidensk. Selsk. 34) and the C{sub 60} electron density distribution calculated by Puska and Nieminen. The energy lost by the proton is maximum near 1.8 au collision velocity in contrast with the saturation found in the low-velocity regime, in the 0.25-0.5 au velocity range, by Kunert and Schmidt. From the impact parameter dependence we deduce the distributions of deposited energies, the averaged energy losses and the C{sub 60} electronic stopping cross sections. It is found that the C{sub 60} molecule behaves as a carbon foil giving very similar absolute stopping cross sections per atom. (author). Letter-to-the-editor.

  17. Thermodynamic modeling of neptunium(V) solubility in concentrated Na-CO3-HCO3-Cl-ClO4-H-OH-H2O systems

    International Nuclear Information System (INIS)

    Novak, C.F.; Roberts, K.E.

    1994-01-01

    Safety assessments of nuclear waste repositories often require estimation of actinide solubilities as a function of groundwater composition. Although considerable amount of research has been done on the solubility and speciation of actinides, relatively little has been done to unify these data into a model applicable to concentrate brines. Numerous authors report data on the aqueous chemical properties of Np(V) in NaClO 4 , Na 2 CO 3 , and NaCl media, but a consistent thermodynamic model for predicting these properties is not available. To meet this need, a model was developed to describe the solubility of Np(V) in Na-Cl-ClO 4 -CO 3 aqueous systems, based on the Pitzer activity coefficient formalism for concentrated electrolytes. Hydrolysis and/or carbonate complexation are the dominant aqueous reactions with neptunyl in these systems. Literature data for neptunyl extraction and solubility, and solubility data that the authors developed, are used to parameterize an integrated model for Np(V) solubility in the Np(V)-Na-CO 3 -HCO 3 -Cl-ClO 4 -H-OH-H 2 O system. The resulting model is tested against additional solubility data, and compared with Np(V) solubility experiments in complex synthetic brines

  18. Rate constants for the reactions of OH with CH3Cl, CH2Cl2, CHCl3, and CH3Br

    Science.gov (United States)

    Hsu, K.-J.; Demore, W. B.

    1994-01-01

    Rate constants for the reactions of OH with CH3Cl, CH2Cl2, CHCl3, and CH3Br have been measured by a relative rate technique in which the reaction rate of each compound was compared to that of HFC-152a (CH3CHF2) and (for CH2Cl2) HFC-161 (CH3CH2F). Using absolute rate constants for HFC-152a and HFC-161, which we have determined relative to those for CH4, CH3CCl3, and C2H6, temperature dependent rate constants of both compounds were derived. The derived rate constant for CH3Br is in good agreement with recent absolute measurements. However, for the chloromethanes all the rate constants are lower at atmospheric temperatures than previously reported, especially for CH2Cl2 where the present rate constant is about a factor of 1.6 below the JPL 92-20 value. The new rate constant appears to resolve a discrepancy between the observed atmospheric concentrations and those calculated from the previous rate constant and estimated release rates.

  19. Ultrasonically-enhanced preparation, characterization of CaFe-layered double hydroxides with various interlayer halide, azide and oxo anions (CO32-, NO3-, ClO4-).

    Science.gov (United States)

    Szabados, Márton; Varga, Gábor; Kónya, Zoltán; Kukovecz, Ákos; Carlson, Stefan; Sipos, Pál; Pálinkó, István

    2018-01-01

    An ultrasonically-enhanced mechanochemical method was developed to synthesize CaFe-layered double hydroxides (LDHs) with various interlayer anions (CO 3 2- , NO 3 - , ClO 4 - , N 3 - , F - , Cl - , Br - and I - ). The duration of pre-milling and ultrasonic irradiation and the variation of synthesis temperature in the wet chemical step were investigated to obtain the optimal parameters of preparation. The main method to characterize the products was X-ray diffractometry, but infrared and synchrotron-based X-ray absorption spectroscopies as well as thermogravimetric measurements were also used to learn about fine structural details. The synthesis method afforded successful intercalation of the anions, among others the azide anion, a rarely used counter ion providing a system, which enables safe handling the otherwise highly reactive anion. The X-ray absorption spectroscopic measurements revealed that the quality of the interlayered anions could modulate the spatial arrangement of the calcium ions around the iron(III) ions, but only in the second coordination sphere. Copyright © 2017 Elsevier B.V. All rights reserved.

  20. Elucidation of C{sub 2} and CN formation mechanisms in laser-induced plasmas through correlation analysis of carbon isotopic ratio

    Energy Technology Data Exchange (ETDEWEB)

    Dong, Meirong [School of Electric Power, South China University of Technology, Guangzhou, Guangdong 510640 (China); Lawrence Berkeley National Laboratory, Berkeley, CA 94720 (United States); Chan, George C.-Y.; Mao, Xianglei; Gonzalez, Jhanis J. [Lawrence Berkeley National Laboratory, Berkeley, CA 94720 (United States); Lu, Jidong [School of Electric Power, South China University of Technology, Guangzhou, Guangdong 510640 (China); Russo, Richard E., E-mail: RERusso@lbl.gov [Lawrence Berkeley National Laboratory, Berkeley, CA 94720 (United States)

    2014-10-01

    Laser ablation molecular isotopic spectrometry (LAMIS) was recently reported for rapid isotopic analysis by measuring molecular emission from laser-induced plasmas at atmospheric pressure. With {sup 13}C-labeled benzoic acid as a model sample, this research utilized the LAMIS approach to clarify the formation mechanisms of C{sub 2} and CN molecules during laser ablation of organic materials. Because the isotopic ratios in the molecular bands could deviate from statistical distribution depending on their formation pathways, the dominant mechanism can be identified through a comparison of the experimental observed isotopic patterns in the molecular emission with the theoretical statistical pattern. For C{sub 2} formation, the experimental {sup 12}C{sup 12}C/{sup 13}C{sup 12}C ratios not only support a recombination mechanism through atomic carbon at early delay time but also indicate the presence of other operating mechanisms as the plasma evolves; it is proposed that some of the C{sub 2} molecules are released directly from the aromatic ring of the sample as molecular fragments. In contrast, the temporal profiles in the {sup 12}C/{sup 13}C ratios derived from CN emission exhibited opposite behavior with those derived from C{sub 2} emission, which unambiguously refutes mechanisms that require C{sub 2} as a precursor for CN formation; CN formation likely involves atomic carbon or species with a single carbon atom. - Highlights: • C{sub 2} and CN formation mechanisms during laser ablation of organic material studied • Some C{sub 2} molecules are directly desorbed from the organic compound. • C{sub 2} molecules are not important precursor for CN-radical formation.

  1. Theoretical predictions and experimental studies of self-organized C{sub 60} nanoparticles in water solution and on the support

    Energy Technology Data Exchange (ETDEWEB)

    Prilutski, Yu.I.; Durov, S.S.; Yashchuk, V.N.; Ogul' chansky, T.Yu.; Pogorelov, V.E.; Astashkin, Yu.A. [Kievskij Gosudarstvennyj Univ. (Ukraine). Radiofizicheskij Fakul' tet; Buzaneva, E.V.; Kirghisov, Yu.D. [Department of Radiophysics, Kiev Shevchenko University, Vladimirskaya Str., 64, 252033 Kiev (Ukraine); Andrievsky, G.V. [Institute for Therapy of the Academy of Medical Sciences of Ukraine, Postysheva Str. 2a, 310116 Kharkov (Ukraine); Scharff, P. [Institut fuer Anorganische und Analytische Chemie, TU Clausthal, Paul-Ernst-Strasse 4, D-38670 Clausthal-Zellerfeld (Germany)

    1999-12-01

    The formation in water of highly stable hydrated clusters (I{sub h} symmetry group) and microcrystals (T{sub h} symmetry group) from C{sub 60} fullerenes is theoretically predicted using a molecular dynamics calculation. The proposed models are confirmed by the experiments on the Raman and absorption spectra of the fullerene aqueous solution. The additional study of the structure of C{sub 60} fullerene aggregates in the dry layer on the support (dielectric/semiconductor) is also performed. (orig.)

  2. Stability of zinc phthalocyanine and fullerene C{sub 60} organic solar cells

    Energy Technology Data Exchange (ETDEWEB)

    Lessmann, Rudolf

    2010-05-10

    Organic solar cells promise electricity generation at very low cost, and higher installation flexibility as compared to inorganic solar cells. The lower cost is achieved by cheaper semiconductors and easier manufacturing processes. The flexibility is naturally given by these ultra-thin, amorphous layers. Also the power conversion efficiency can be high enough for many applications. The organic molecules have to withstand the constant excitation by photons, transport of energy in form of excitons and charge. A small but significant amount of these photons has energy over the absorption gap, the excess of energy must be released without breaking the molecular bonds. In consequence, the solar cells can also heat up to temperatures at above 80 C. The objective of this work is to answer the question if the small molecules organic solar cells can be stable enough to operate under a very long time. The stability of organic doped layers in an organic solar cell is also addressed. This work starts with a general introduction followed by the description of the experimental procedures. The aging experiments of the solar cell were done with a self developed equipment. The fabrication of this equipment (a set of measurement boxes) was necessary to maintain the conditions, under which a solar cell can be aged, as constant as possible. The measurement boxes were used to control the electrical load of the cell, its temperature, the illumination intensity, and its electric connection to the I vs. V measurement equipment. A software package was also developed to control the equipment and to facilitate the work and visualization of the high volume of collected data. The model solar cells chosen for the aging experiments were donor-acceptor heterojunctions devices formed with the well-known materials C{sub 60} and ZnPc. Two basic different structures were analyzed, because they offered reasonable performance and potentially long lifetime: the flat heterojunction (FHJ) and the mixed

  3. C/sub 4/ photosynthesis in Euphorbia degeneri and E. remyi: a comparison of photosynthetic carbon metabolism in leaves, callus cultures and regenerated plants

    Energy Technology Data Exchange (ETDEWEB)

    Ruzin, S.E.

    1984-04-01

    Based on analysis of /sup 14/CO/sub 2/ fixation kinetics and assays of enzymes related to C/sub 4/ metabolism (NAD-ME, NADP-ME, NAD-MDH, NADP-MDH, AST, ALT), leaves and regenerated plants of Euphorbia degeneri exhibit a modified NADP-ME-type photosynthesis. Apparently, both aspartate and malate are used for transport of CO/sub 2/ to bundle sheath cells. Callus grown on either non-shoot-forming or shoot-forming media fixes CO/sub 2/ into RPP-cycle intermediates and sucrose, as well as malate and aspartate. /sup 14/CO/sub 2/ pulse/chase kinetics show no significant loss of label from C/sub 4/ acids throughout a one minute chase. Analysis of PEPCase revealed the presence of 2 isoenzymes in both leaf and regenerated plant tissues (K/sub m/ (PEP) = 0.080 and 0.550) but only one isoenzyme in callus (K/sub m/ = 0.100). It appears that C/sub 4/ photosynthesis does not occur in callus derived from this C/sub 4/ dicot but is regenerated concomitant with shoot regeneration, and ..beta..-carboxylation of PEP in callus, mediated by the low K/sub m/ isoenzyme of PEPCase, produces C/sub 4/ acids that are not involved in the CO/sub 2/ shuttle mechanism characteristic of C/sub 4/ photosynthesis. 161 references, 19 figures, 12 tables.

  4. Wear behavior of A356/M{sub 7}C{sub 3} and A356/SiC particulate metal matrix composites

    Energy Technology Data Exchange (ETDEWEB)

    Turhan, H. [Univ. of Firat, Dept. of Metallurgy, Elazig (Turkey); Yilmaz, O. [Univ. of Firat, Dept. of Metallurgical Engineering, Elazig (Turkey)

    2002-06-01

    The stability of M{sub 7}C{sub 3} carbides as reinforcement for A356 materials for tribological applications has been investigated. For this purpose, A356/M{sub 7}C{sub 3}, A356/SiC and A356/M{sub 7}C{sub 3}/SiC composites were prepared by powder metallurgy and tested at room temperature against SAE 4620 steel ring and AISI 304 stainless steel counterfaces under loads of 10 - 150 N. For comparison, also unreinforced A356 specimens were processed and tested under the same conditions. The tribological behavior was evaluated by microstructural examination of the wear-effected zones and by weight loss measurements of the specimens and counterfaces. The wear behavior of A356/M{sub 7}C{sub 3} composite gave an excellent result as function of the applied load because the M{sub 7}C{sub 3} particles act as load-bearing elements due to their excellent bonding to the Al matrix, and their interfaces withtood the wear stresses even at the highest applied load. Moreover, the M{sub 7}C{sub 3} particles limited the incorporation of wear debris into the Al matrix and reduced the wear damage occasioned to the steel counterfaces compared to that of A356 Al alloy. (orig.)

  5. Histone deacetylases and NF-kB signaling coordinate expression of CX3CL1 in epithelial cells in response to microbial challenge by suppressing miR-424 and miR-503.

    Directory of Open Access Journals (Sweden)

    Rui Zhou

    Full Text Available The NF-kB pathway is key to epithelial immune defense and has been implicated in secretion of antimicrobial peptides, release of cytokines/chemokines to mobilize immune effector cells, and activation of adaptive immunity. The expression of many inflammatory genes following infection involves the remodeling of the chromatin structure. We reported here that histone deacetylases (HDACs and NF-kB signaling coordinate expression of CX3CL1 in epithelial cells following Cryptosporidium parvum infection. Upregulation of CX3CL1 was detected in cultured human biliary epithelial cells following infection. Expression of miR-424 and miR-503 was downregulated, and was involved in the induction of CX3CL1 in infected cells. C. parvum infection suppressed transcription of the mir-424-503 gene in a NF-kB- and HDAC-dependent manner. Increased promoter recruitment of NF-kB p50 and HDACs, and decreased promoter H3 acetylation associated with the mir-424-503 gene were observed in infected cells. Upregulation of CX3CL1 in biliary epithelial cells and increased infiltration of CX3CR1(+ cells were detected during C. parvum infection in vivo. Induction of CX3CL1 and downregulation of miR-424 and miR-503 were also detected in epithelial cells in response to LPS stimulation. The above results indicate that HDACs and NF-kB signaling coordinate epithelial expression of CX3CL1 to promote mucosal antimicrobial defense through suppression of the mir-424-503 gene.

  6. Validation of HNO3, ClONO2, and N2O5 from the Atmospheric Chemistry Experiment Fourier Transform Spectrometer (ACE-FTS

    Directory of Open Access Journals (Sweden)

    P. Raspollini

    2008-07-01

    Full Text Available The Atmospheric Chemistry Experiment (ACE satellite was launched on 12 August 2003. Its two instruments measure vertical profiles of over 30 atmospheric trace gases by analyzing solar occultation spectra in the ultraviolet/visible and infrared wavelength regions. The reservoir gases HNO3, ClONO2, and N2O5 are three of the key species provided by the primary instrument, the ACE Fourier Transform Spectrometer (ACE-FTS. This paper describes the ACE-FTS version 2.2 data products, including the N2O5 update, for the three species and presents validation comparisons with available observations. We have compared volume mixing ratio (VMR profiles of HNO3, ClONO2, and N2O5 with measurements by other satellite instruments (SMR, MLS, MIPAS, aircraft measurements (ASUR, and single balloon-flights (SPIRALE, FIRS-2. Partial columns of HNO3 and ClONO2 were also compared with measurements by ground-based Fourier Transform Infrared (FTIR spectrometers. Overall the quality of the ACE-FTS v2.2 HNO3 VMR profiles is good from 18 to 35 km. For the statistical satellite comparisons, the mean absolute differences are generally within ±1 ppbv ±20% from 18 to 35 km. For MIPAS and MLS comparisons only, mean relative differences lie within±10% between 10 and 36 km. ACE-FTS HNO3 partial columns (~15–30 km show a slight negative bias of −1.3% relative to the ground-based FTIRs at latitudes ranging from 77.8° S–76.5° N. Good agreement between ACE-FTS ClONO2 and MIPAS, using the Institut für Meteorologie und Klimaforschung and Instituto de Astrofísica de Andalucía (IMK-IAA data processor is seen. Mean absolute differences are typically within ±0.01 ppbv between 16 and 27 km and less than +0.09 ppbv between 27 and 34 km. The ClONO2 partial column comparisons show varying degrees of agreement, depending on the location and the quality of the FTIR measurements. Good agreement was found for the comparisons with the midlatitude Jungfraujoch partial columns for which

  7. Synthesis of (R,S)-[2,3-{sup 13}C{sub 2}]-1-(1`-methyl-2`-pyrrolidinyl)propan-2-one; {l_brace}(R,S)-[2`,3`-{sup 13}C{sub 2}]hygrinePound right bracePound

    Energy Technology Data Exchange (ETDEWEB)

    Abraham, T.W.; Leete, Edward [Minnesota Univ., Minneapolis, MN (United States). Dept. of Chemistry

    1996-05-01

    2-Ethoxy-1-methyl-5-pyrrolidinone (1) was reacted with ethyl [3,4-{sup 13}C{sub 2}]-acetoacetate (2) in the presence of TiCl{sub 4} to give ethyl [3,4-{sup 13}C{sub 2}]-2-(1`-methyl-5`-oxo-2`-pyrrolidinyl)-3-oxobutanoate (3) in 85% yield. Decarboethoxylation of ethyl [3,4-{sup 13}C{sub 2}]-2-(1`-methyl-5`-oxo-2`-pyrrolidinyl)-3-oxobutan-oate (3) was accomplished using NaCl and H{sub 2}O in DMSO to give (R,S)-[2,3-{sup 13}C{sub 2}]-1-(1`-methyl-5`-oxo-2`-pyrrolidinyl)propan-2-o ne (4) in 91% yield. Protection of the ketone as a ketal (ethylene glycol, H{sup +}), followed by reduction of the amide to the amine using LiAlH{sub 4} and subsequent deprotection of the ketal gave (R,S)-[2,3-{sup 13}C{sub 2}]-1-(1`-methyl-2`-pyrrolidinyl)propan-2-one ((R,s)-[2`, 3`-{sup 13}C{sub 2}]Hygrine) (8) in 78% yield. (61% overall yield from ethyl [3,4-{sup 13}C{sub 2}]acetoacetate). (Author).

  8. Assessment of serum CX3CL1/fractalkine level in Han Chinese girls with anorexia nervosa and its correlation with nutritional status: a preliminary cross-sectional study.

    Science.gov (United States)

    Zhang, Shengkang; Tang, Hanfeng; Gong, Cai; Liu, Jiang; Chen, Jindong

    2017-02-01

    The chemokine (C-X3-C motif) ligand 1 (CX3CL1), also named fractalkine (FKN), has been implicated in psychiatric disorders and functions as a novel adipocytokine. However, no attention has been paid to the role of FKN in anorexia nervosa (AN). The current study was performed to explore FKN levels in AN to determine its role in the involvement of AN. A total of 96 girls aged 11-18 years with AN (n=34), healthy controls (HC; n=32) and simple obesity (OB, n=30) were enrolled in the cross-sectional study. Blood samples were collected during the fasting state. Serum FKN concentrations were determined using ELISA. The skinfold thickness (TSF) of the biceps and triceps as well as mid-arm muscle circumference (MAMC) were used to determine the nutritional status. Our results showed that serum FKN levels were significantly lower in the AN group than in the control and OB groups. After adjusting for body mass index (BMI), FKN concentrations in the AN group were statistically higher than in the HC and OB groups. Significant correlations between serum FKN and body weight, BMI, Cole index and serum insulin were observed. In addition, serum FKN levels were positively related to TSF and MAMC in all subjects. Serum FKN concentrations are attenuated in girls with AN compared with healthy adolescents and are positively related to nutritional status. The lower FKN levels may be regulated by nutrition status and response to starvation. After adjusting for BMI, higher FKN levels may reflect that persistent inflammation is present in patients with AN. Copyright © 2016 American Federation for Medical Research.

  9. Comparison of the photoluminescence properties of Eu2+, Mn2+ co-doped M5(PO4)3Cl (M = Ca, Sr, Ba)

    International Nuclear Information System (INIS)

    Yang, Fengli; An, Wei; Wei, Heng-Wei; Chen, Guantong; Zhuang, Weidong; Jing, Xi-Ping

    2014-01-01

    Highlights: • Good size match between the doped and host cations narrows the emission band. • Low phonon energy of the hosts enhances the luminescence intensity. • “Inverse bottleneck effect” related to Eu/Mn lifetime mismatch causes quenching. • “Charge transfer process” in the Eu–Mn clusters causes quenching. -- Abstract: Eu 2+ and Mn 2+ singly doped or co-doped M 5 (PO 4 ) 3 Cl (M = Ca, Sr and Ba) phosphors were synthesized by conventional solid state reactions and characterized by X-ray diffraction (XRD), photoluminescence (PL) spectra, PL decay curves, energy dispersive spectra (EDS) and Raman spectra. The results show that a better size match between the doped cation and the host cation allows a wider solid solution range (e.g. Ca 2+ /Mn 2+ ) and a narrower emission band (e.g. Sr 2+ /Eu 2+ and Ca 2+ /Mn 2+ ). A lower phonon energy of the host (e.g. the Sr phase) reduces the non-radiation probability and enhances the PL efficiency. The PL performance of the Ba phase is exceptional possibly because of the large size difference between the doped cations and the host cations. The transfer efficiency (η) and the emission quantum efficiency (Q) were analyzed. In the studied phosphors, superficially Eu 2+ efficiently transferred its absorbed energy to Mn 2+ but the Q of the Mn 2+ emission was not as high as expected. Two loss mechanisms are proposed: an “inverse bottleneck effect” and “charge transfer” between Eu 2+ and Mn 2+

  10. An integral parametrization of the bacterial growth curve experimental demonstration with E. coli C{sub 6}00 bacteria; Parametrizacion integrada de la curva de crecimiento bacteriano. Comprobacion experimental para E. coli C{sub 6}00

    Energy Technology Data Exchange (ETDEWEB)

    Garces, F; Vidania, R de

    1984-07-01

    In this work an integral parametrization of the bacterial growth curve is presented. The values of the parameters are obtained by fitting to the experimental data. Those parameters, with allow to describe the growth in its different phases, are the followings: slopes of the curve in its three parts and the time which divides the last two phases of the bacterial growth. The experimental data are bacterial densities measured by optical methods. The bacteria used was the E. coli C{sub 6}00. (Author)

  11. Image quality and volume computed tomography air kerma index (C{sub vol}) evaluation in Recife; Avaliacao da qualidade de imagem e do indice volumetrico de Kerma ar em tomografia computadorizada (C{sub vol}) em Recife

    Energy Technology Data Exchange (ETDEWEB)

    Andrade, Marcos Ely Almeida

    2008-07-01

    The Computed Tomography (CT) is an important diagnostic imaging method, widely used. However, in spite of all the advantages and technologic advances within the CT scanners, the tomographic procedures result in high absorbed doses to patients. The main objective of this work was to perform a dosimetric study of CT scanners located at Recife and to evaluate the image quality on CT examinations in these equipment. The volume CT air kerma index (C{sub VOL}) and air kerma length product (P{sub KL,CT}) were estimated. These values were calculated using normalized weighted air kerma indexes in CT standard dosimetry phantoms ({sub n}C{sub W}), supplied by ImPACT group for several CT scanners, and the scan parameters of routine head, routine chest and hi-resolution chest CT exams performed at 20 institutions. The irradiation parameters of 15 adult patients for each CT procedure were registered at six participating centres, at which the phantom from the American College of Radiology (ACR) CT accreditation protocol was used for the image quality measurements. For routine head exams, the C{sub VOL} values varied between 12 and 58 mGy (at the posterior fossa) and 15 to 58 mGy (at the cerebrum) and the P{sub KL,CT}, from 150 to 750 mGy{center_dot}cm. The C{sub VOL} values for routine chest procedures varied from 3 to 26 mGy and the P{sub KL,CT}, between 120 and 460 mGy{center_dot}cm. In relation to Hi-resolution chest exams, C{sub VOL} values were from 1.0 to 2.7 mGy and the P{sub KL,CT} values varied between 24 and 67 mGy{center_dot}cm. The image quality evaluations results showed that almost all scanners presented at least one inadequacy. One of the equipment presented faults at 70% of the tests. With regard to the image noise, only two scanners presented acceptable results. From these results, it is possible to conclude that the volume CT air kerma index values are lower than the European reference levels. However, the image quality of these CT scanners does not attend the

  12. Preparation and Characterization of cis- and trans-[Ir(tn)2Cl2]CF3SO3 and of [Ir(tn)3]Cl3 (tn=propane-1,3-diamine)

    DEFF Research Database (Denmark)

    Brorson, Michael; Galsbøl, Frode; Simonsen, Kim

    1998-01-01

    for the preparation of [Rh(tn)3]Cl3 in quantitative yield from Rh(thtp)3Cl3 is also given. The complexes were characterized by 1H and 13C NMR and by UV/VIS spectroscopy. The conformation of the six-membered chelate rings of [Ir(tn)3]3+ in the solid state was determined by single-crystal X-ray diffraction of [Ir(tn)3......Procedures are given for the preparation and isolation of cis- and trans-[Ir(tn)2Cl2]CF3SO3 and of [Ir(tn)3]Cl3, (tn=propane-1,3-diamine). The compounds were prepared by the use of Ir(thtp)3Cl3 (thtp=tetrahydrothiophene) as starting material, using either DMSO or neat tn as solvent. A procedure......] [Co(CN)6] x 5H2O. The three chelate rings all adopt the energetically favoured chair conformation; however, the overall idealized symmetry is C1. A comparative ligand field analysis, based on Gaussian resolution of the solution UV/VIS spectra for a number of homoleptic [M(N6)]3+ (M=CoIII, RhIII, Ir...

  13. Elevated Expression of Fractalkine (CX3CL1 and Fractalkine Receptor (CX3CR1 in the Dorsal Root Ganglia and Spinal Cord in Experimental Autoimmune Encephalomyelitis: Implications in Multiple Sclerosis-Induced Neuropathic Pain

    Directory of Open Access Journals (Sweden)

    Wenjun Zhu

    2013-01-01

    Full Text Available Multiple sclerosis (MS is a central nervous system (CNS disease resulting from a targeted autoimmune-mediated attack on myelin proteins in the CNS. The release of Th1 inflammatory mediators in the CNS activates macrophages, antibodies, and microglia resulting in myelin damage and the induction of neuropathic pain (NPP. Molecular signaling through fractalkine (CX3CL1, a nociceptive chemokine, via its receptor (CX3CR1 is thought to be associated with MS-induced NPP. An experimental autoimmune encephalomyelitis (EAE model of MS was utilized to assess time dependent gene and protein expression changes of CX3CL1 and CX3CR1. Results revealed significant increases in mRNA and the protein expression of CX3CL1 and CX3CR1 in the dorsal root ganglia (DRG and spinal cord (SC 12 days after EAE induction compared to controls. This increased expression correlated with behavioural thermal sensory abnormalities consistent with NPP. Furthermore, this increased expression correlated with the peak neurological disability caused by EAE induction. This is the first study to identify CX3CL1 signaling through CX3CR1 via the DRG /SC anatomical connection that represents a critical pathway involved in NPP induction in an EAE model of MS.

  14. Surface modified MXene Ti{sub 3}C{sub 2} multilayers by aryl diazonium salts leading to large-scale delamination

    Energy Technology Data Exchange (ETDEWEB)

    Wang, Hongbing [College of Mechanics and Materials, Hohai University, Nanjing, Jiangsu Province 210098 (China); Department of Mathematics and Physics, Nanjing Institute of Technology, Nanjing, Jiangsu Province 211167 (China); Zhang, Jianfeng, E-mail: jfzhang_sic@163.com [College of Mechanics and Materials, Hohai University, Nanjing, Jiangsu Province 210098 (China); Wu, Yuping; Huang, Huajie; Li, Gaiye; Zhang, Xin; Wang, Zhuyin [College of Mechanics and Materials, Hohai University, Nanjing, Jiangsu Province 210098 (China)

    2016-10-30

    Highlights: • A novel and simple method to delaminate MXene Ti{sub 3}C{sub 2} multilayers. • Surface modification using aryl diazonium salts induced swelling that conversely weakened the bonds between MXene layers. • The grafting of phenylsulfonic acid groups on MXene surfaces resulted in excellent water dispersibility. - Abstract: Herein we report a simple and facile method to delaminate MXene Ti{sub 3}C{sub 2} multilayers by the assistance of surface modification using aryl diazonium salts. The basic strategy involved the preparation of layered MAX Ti{sub 3}AlC{sub 2} and the exfoliation of Ti{sub 3}AlC{sub 2} into Ti{sub 3}C{sub 2} multilayers, followed by Na{sup +} intercalation and surface modification using sulfanilic acid diazonium salts. The resulting chemically grafted Ti{sub 3}C{sub 2} flakes were characterized by Fourier transform infrared (FT-IR) spectroscopy and X-ray photoelectron spectroscopy (XPS) to confirm the presence of the surface organic species. Ultraviolet-visible spectroscopy revealed that surface-modified MXene Ti{sub 3}C{sub 2} sheets disperse well in water and the solutions obey Lambert–Beer’s law. Scanning electron microscopy (SEM), transmission electron microscopy (TEM) and X-ray diffraction (XRD) were used to demonstrate the morphology and structure of delaminating MXene Ti{sub 3}C{sub 2} flakes. The results indicated that chemical modification for MXene multilayers by aryl diazonium salts induced swelling that conversely weakened the bonds between MX layers, hence leading to large-scale delamination of multilayered MXene Ti{sub 3}C{sub 2}via mild sonication. Advantages of the present approach rely not only on the simplicity and efficiency of the delamination procedure but also on the grafting of aryl groups to MXene surfaces, highly suitable for further applications of the newly discovered two-dimensional materials.

  15. Comparative studies on the photosynthesis of higher plants, 4. Further studies on the photosynthetic sugar formation pathway in C/sub 4/-plants

    Energy Technology Data Exchange (ETDEWEB)

    Imai, H [National Inst. of Agricultural Sciences, Tokyo (Japan); Iwai, Sumio; Yamada, Yoshio

    1975-03-01

    In this paper, studies were carried out to confirm whether carbon atoms except C-4 of C/sub 4/-compounds were involved in the photosynthetic sugar formation in C/sub 4/ plants. In feeding of uniformly-labeled malate to maize leaves, sugar formation under aerobic conditions was 3 times as large as that under anaerobic conditions. There was no detectable difference in the amount of activity in the sugar formed from ..beta..-carboxyl-labeled malate between aerobic and anaerobic conditions; however. Under anaerobic conditions, sugar was formed from alanine-1-/sup 14/C in maize but not in rice leaves. Sugar formation of this case might have occurred by the direct conversion of pyruvate to sugar via PEP and PGA. From these results, we assume that the following three pathways function cooperatively in the photosynthetic sugar formation in C/sub 4/-plants. 1) One carbon atom at number 4 in C/sub 4/-dicarboxylic acid is transferred to RuDP, resulting in the formation of PGA and this is metabolized into sugar. 2) After transferring C-4 of C/sub 4/-dicarboxylic acid, the remaining C/sub 3/-compound is introduced into the TCA cycle and completely degradated there, and thus-produced CO/sub 2/ is refixed by PEP carboxylase in the mesophyll and metabolized into sugar the same pathway as in atmospheric CO/sub 2/ fixation. 3) The remaining C/sub 3/-compound is directly converted to PEP and then to sugar via PGA.

  16. Molecular dynamics investigations on the interfacial energy and adhesive strength between C{sub 60}-filled carbon nanotubes and metallic surface

    Energy Technology Data Exchange (ETDEWEB)

    Kuo, Jenn-Kun [Department of Greenergy, National University of Tainan, Tainan 70005, Taiwan (China); Huang, Pei-Hsing, E-mail: phh@mail.npust.edu.tw [Department of Mechanical Engineering, National Pingtung University of Science and Technology, Pingtung 912, Taiwan (China); Wu, Wei-Te; Hsu, Yi-Cheng [Department of Biomechatronics Engineering, National Pingtung University of Science and Technology, Pingtung 912, Taiwan (China)

    2014-01-15

    The mechanical and adhesive properties of C{sub 60}@(10,10) carbon nanopeapods (CNPs) adhering to gold surfaces are investigated by atomistic simulations. The effects of C{sub 60} fill density, tube length, surrounding temperature, and peeling velocity on the adhesion behavior are studied. Results show that the interfacial binding energy of CNPs (which depends on the C{sub 60} fill density and temperature) is 2.0∼4.4% higher than that of (10,10) single-walled CNTs and 3.4∼4.7% lower than that of (5,5)@(10,10) double-walled CNTs (DWCNTs). Despite their lower interfacial binding energy, CNPs have a higher adhesive strength than that of DWCNTs (1.53 nN vs. 1.4 nN). Distinct from the inner tubes of DWCNTs, which have continuum mechanical properties, the discrete C{sub 60} molecules that fill CNPs exhibit unique composite mechanical properties, with high flexibility and bend-buckling resistance. The bend-buckling forces for CNPs filled with a low/medium fill density of C{sub 60} are approximately constant. When the fill density is 1 C{sub 60} molecule per nanometer length, the bend-buckling force dramatically increases. - Highlights: • Adhesion and peeling behaviors of CNPs on metallic substrates are investigated. • Effects of C60 density, CNP length, temperature, and peeling velocity are studied. • CNPs have a higher adhesive strength than that of DWCNTs (1.53 nN vs. 1.4 nN). • Discrete C{sub 60} molecules that fill CNPs exhibit unique composite mechanical properties.

  17. Analysis of fragment size distributions in collisions of monocharged ions with the C{sub 60} molecule

    Energy Technology Data Exchange (ETDEWEB)

    Rentenier, A; Moretto-Capelle, P; Bordenave-Montesquieu, D; Bordenave-Montesquieu, A [LCAR-IRSAMC, UMR 5589 Universite Paul Sabatier-CNRS, 118 rte de Narbonne, 31062 Toulouse Cedex (France)

    2005-04-14

    Fragmentation of the C{sub 60} molecule is investigated using a multicorrelation technique. We first focus on the transition from asymmetrical dissociation (AD) to multifragmentation (MF). These processes are studied in collisions between H{sup +}{sub x}(x = 1-3) hydrogenic projectiles and C{sub 60} fullerene in the gas phase, in the 2-130 keV collisional energy range. A rather sharp transition from pure AD to predominant MF is observed when plotting the AD/(AD + MF) ratio against the average deposited energy E{sub dep}; it occurs in the 80-240 eV E{sub dep} range; this ratio is also found to be independent of the projectile species (scaling law). The evolution of the size distribution shape is also discussed and compared with other data available in the literature. A pure power law is never reached in the present experimental conditions. Finally, an event-by-event analysis of the fragmentation data is developed for the first time in the study of the C{sub 60} molecule fragmentation and discussed in terms of the predictions of the percolation model near a critical behaviour. Moments of order 2, 3 and 5 are determined for each correlation event. Moments of order 3 and 5 follow a linear behaviour when plotted against the moment of order 2, as predicted, and the exponent {tau} that is extracted takes a value near 2. The Campi scatter plot is also determined and discussed for total and multiplicity-selected events. Both slopes of the two branches in the Campi plots and {tau} value are near those that are expected in the percolation of a 2D lattice.

  18. Electronic structure evolution in doping of fullerene (C{sub 60}) by ultra-thin layer molybdenum trioxide

    Energy Technology Data Exchange (ETDEWEB)

    Wang, Chenggong; Wang, Congcong; Kauppi, John [Department of Physics and Astronomy, University of Rochester, Rochester, New York 14627 (United States); Liu, Xiaoliang [Institute for Super-microstructure and Ultrafast Process in Advanced Materials (ISUPAM), Central South University, Changsha, Hunan 410083 (China); Gao, Yongli, E-mail: ygao@pas.rochester.edu [Department of Physics and Astronomy, University of Rochester, Rochester, New York 14627 (United States); Institute for Super-microstructure and Ultrafast Process in Advanced Materials (ISUPAM), Central South University, Changsha, Hunan 410083 (China)

    2015-08-28

    Ultra-thin layer molybdenum oxide doping of fullerene has been investigated using ultraviolet photoemission spectroscopy (UPS) and X-ray photoemission spectroscopy (XPS). The highest occupied molecular orbital (HOMO) can be observed directly with UPS. It is observed that the Fermi level position in fullerene is modified by ultra-thin-layer molybdenum oxide doping, and the HOMO onset is shifted to less than 1.3 eV below the Fermi level. The XPS results indicate that charge transfer was observed from the C{sub 60} to MoO{sub x} and Mo{sup 6+} oxides is the basis as hole dopants.

  19. Fractalkine/CX3CL1 protects striatal neurons from synergistic morphine and HIV-1 Tat-induced dendritic losses and death

    Directory of Open Access Journals (Sweden)

    Suzuki Masami

    2011-11-01

    Full Text Available Abstract Background Fractalkine/CX3CL1 and its cognate receptor CX3CR1 are abundantly expressed in the CNS. Fractalkine is an unusual C-X3-C motif chemokine that is important in neuron-microglial communication, a co-receptor for HIV infection, and can be neuroprotective. To assess the effects of fractalkine on opiate-HIV interactive neurotoxicity, wild-type murine striatal neurons were co-cultured with mixed glia from the striata of wild-type or Cx3cr1 knockout mice ± HIV-1 Tat and/or morphine. Time-lapse digital images were continuously recorded at 20 min intervals for up to 72 h using computer-aided microscopy to track the same cells repeatedly. Results Co-exposure to Tat and morphine caused synergistic increases in neuron death, dendritic pruning, and microglial motility as previously reported. Exogenous fractalkine prevented synergistic Tat and morphine-induced dendritic losses and neuron death even though the inflammatory mediator TNF-α remained significantly elevated. Antibody blockade of CX3CR1 mimicked the toxic effects of morphine plus Tat, but did not add to their toxicity; while fractalkine failed to protect wild-type neurons co-cultured with Cx3cr1-/--null glia against morphine and Tat toxicity. Exogenous fractalkine also normalized microglial motility, which is elevated by Tat and morphine co-exposure, presumably limiting microglial surveillance that may lead to toxic effects on neurons. Fractalkine immunofluorescence was expressed in neurons and to a lesser extent by other cell types, whereas CX3CR1 immunoreactivity or GFP fluorescence in cells cultured from the striatum of Cx3cr1-/- (Cx3cr1GFP/GFP mice were associated with microglia. Immunoblotting shows that fractalkine levels were unchanged following Tat and/or morphine exposure and there was no increase in released fractalkine as determined by ELISA. By contrast, CX3CR1 protein levels were markedly downregulated. Conclusions The results suggest that deficits in fractalkine

  20. Effects of Ru(CO)3Cl-glycinate on the developmental toxicities induced by X-ray and carbon-ion irradiation in zebrafish embryos

    Energy Technology Data Exchange (ETDEWEB)

    Zhou, Rong [Department of Radiation Medicine, Institute of Modern Physics, Chinese Academy of Sciences, Lanzhou 730000 (China); Key Laboratory of Heavy Ion Radiation Biology and Medicine of Chinese Academy of Sciences, Lanzhou 730000 (China); Key Laboratory of Basic Research on Heavy Ion Radiation Application in Medicine, Gansu Province, Lanzhou 730000 (China); Song, Jing’e [School/Hospital of stomatology, Lanzhou University, Lanzhou 730000 (China); Si, Jing [Department of Radiation Medicine, Institute of Modern Physics, Chinese Academy of Sciences, Lanzhou 730000 (China); Key Laboratory of Heavy Ion Radiation Biology and Medicine of Chinese Academy of Sciences, Lanzhou 730000 (China); Key Laboratory of Basic Research on Heavy Ion Radiation Application in Medicine, Gansu Province, Lanzhou 730000 (China); Zhang, Hong, E-mail: zhangh@impcas.ac.cn [Department of Radiation Medicine, Institute of Modern Physics, Chinese Academy of Sciences, Lanzhou 730000 (China); Key Laboratory of Heavy Ion Radiation Biology and Medicine of Chinese Academy of Sciences, Lanzhou 730000 (China); Key Laboratory of Basic Research on Heavy Ion Radiation Application in Medicine, Gansu Province, Lanzhou 730000 (China); Liu, Bin [School/Hospital of stomatology, Lanzhou University, Lanzhou 730000 (China); Gan, Lu; Zhou, Xin [Department of Radiation Medicine, Institute of Modern Physics, Chinese Academy of Sciences, Lanzhou 730000 (China); Key Laboratory of Heavy Ion Radiation Biology and Medicine of Chinese Academy of Sciences, Lanzhou 730000 (China); Key Laboratory of Basic Research on Heavy Ion Radiation Application in Medicine, Gansu Province, Lanzhou 730000 (China); and others

    2016-11-15

    Highlights: • CORM-3 pretreatment could significantly inhibit the X-ray irradiation-induced developmental toxicity and apoptosis with ROS generation. • CORM-3 pretreatment showed little effect on carbon-ion irradiation-induced developmental toxicity and apoptosis without ROS generation. • CORM-3 could inhibit apoptosis induced by ionizing radiation with low-LET as an effective ROS scavenger. • CORM-3 could suppress apoptosis and DNA damage by inhibiting the activation of P53 and the mitochondrial apoptotic pathway. - Abstract: The inhibitory effects of carbon monoxide (CO), generated by Ru(CO){sub 3}Cl-glycinate [CO-releasing molecule (CORM-3)], on developmental toxicity in zebrafish embryos induced by ionizing radiation with different linear energy transfer (LET) were studied. Zebrafish embryos at 5 h post-fertilization were irradiated with X-ray (low-LET) and carbon-ion (high-LET) with or without pretreatment of CORM-3 1 h before irradiation. CORM-3 pre-treatment showed a significant inhibitory effect on X-ray irradiation-induced developmental toxicity, but had little effect on carbon-ion irradiation-induced developmental toxicity. X-ray irradiation-induced significant increase in ROS levels and cell apoptosis could be modified by CORM-3 pretreatment. However, embryos exposed to carbon-ion irradiation showed significantly increase of cell apoptosis without obvious ROS generation, which could not be attenuated by CORM-3 pretreatment. CORM-3 could inhibit apoptosis induced by ionizing radiation with low-LET as an effective ROS scavenger. The expression of pro-apoptotic genes increased significantly after X-ray irradiation, but increased expression was reduced markedly when CORM-3 was applied before irradiation. Moreover, the protein levels of P53 and γ-H2AX increased markedly after X-ray irradiation, which could be modified by the presence of CORM-3. The protective effect of CORM-3 on X-ray irradiation occurred mainly by suppressing ROS generation and DNA

  1. Development of Cr{sub 3}C{sub 2}-25(Ni20Cr) nanostructured coatings; Desenvolvimento de revestimentos nanostruturados de Cr{sub 3}C{sub 2}-25(Ni20Cr)

    Energy Technology Data Exchange (ETDEWEB)

    Cunha, Cecilio Alvares da

    2012-07-01

    This study is divided in two parts. The first part is about the preparation of nanostructured Cr{sub 3}C{sub 2}-25(Ni20Cr) powders by high energy milling followed by characterization of the milled and the as received powder. Analyses of some of the data obtained were done using a theoretical approach. The second part of this study is about the preparation and characterization of coatings prepared with the nanostructured as well as the as received Cr{sub 3}C{sub 2}-25(Ni20Cr) powders. The high temperature erosion-oxidation (E-O) behavior of the coatings prepared with the two types of powders has been compared based on a technological approach. The average crystallite size of the Cr{sub 3}C{sub 2}-25(Ni20Cr) powder decreased rapidly from 145 nm to 50 nm in the initial stages of milling and thereafter decreased slowly to a steady state value of around 10 nm with further increase in milling time. This steady state corresponds to the beginning of a dynamic recovery process. The maximum lattice strain ({epsilon} = 1,17%) was observed in powders milled for 16 hours, and this powders critical crystallite size was 28 nm. In contrast, the lattice parameter attained a minimum for powders milled for 16 hours. Upon reaching the critical crystallite size, the dislocation density attained a steady state regime and all plastic deformation introduced in the material there after was in the form of events occurring at the grain boundaries, due mainly to grain boundary sliding. The deformation energy stored in the crystal lattice of the Cr{sub 3}C{sub 2}-25(Ni20Cr) powders milled for different times was determined from enthalpy variation measurements. These results indicated that the maximum enthalpy variation ({delta}H = 722 mcal) also occurred for powders milled for 16 hours. In a similar manner, the maximum specific heat variation ({delta}C{sub p} = 0,278 cal/gK) occurred for powders milled for 16 hours. The following mechanical properties of Cr{sub 3}C{sub 2}-25(Ni20Cr) coatings

  2. Measurement of the C{sub 2}H{sub 2} destruction kinetics by infrared laser absorption spectroscopy in a pulsed low pressure dc discharge

    Energy Technology Data Exchange (ETDEWEB)

    Rousseau, A [LPTP, Ecole Polytechnique, CNRS, Route de Saclay, 91 128 Palaiseau Cedex (France); Guaitella, O [LPTP, Ecole Polytechnique, CNRS, Route de Saclay, 91 128 Palaiseau Cedex (France); Gatilova, L [LPTP, Ecole Polytechnique, CNRS, Route de Saclay, 91 128 Palaiseau Cedex (France); Hannemann, M [INP-Greifswald, Friedrich-Ludwig-Jahn-Str. 19, 17489 Greifswald (Germany); Roepcke, J [INP-Greifswald, Friedrich-Ludwig-Jahn-Str. 19, 17489 Greifswald (Germany)

    2007-04-07

    The kinetics of destruction of C{sub 2}H{sub 2} is investigated in a low pressure pulsed dc discharge in dry air. Tuneable diode laser absorption spectroscopy in the mid-infrared region (1350 cm{sup -1}) has been used to measure the influence of (i) the pulse duration (ii) the pulse repetition rate and (iii) the pulse current on the C{sub 2}H{sub 2} concentration in situ the discharge tube. First, it is shown that in the plasma region under flow conditions the time averaged concentration of C{sub 2}H{sub 2} depends only on the time averaged discharge current. Second, time resolved measurements have been performed in a closed reactor, i.e. under static conditions. A simple kinetic modelling of the pulsed discharge leads to a good agreement with the experimental results and shows that the oxidation rate of C{sub 2}H{sub 2} is mainly controlled by the time averaged concentration of O atoms. Finally, the influence of porous TiO{sub 2} photocatalyst on the C{sub 2}H{sub 2} oxidation rate is reported.

  3. Anharmonic rovibrational calculations of singlet cyclic C{sub 4} using a new ab initio potential and a quartic force field

    Energy Technology Data Exchange (ETDEWEB)

    Wang, Xiaohong; Bowman, Joel M., E-mail: jmbowma@emory.edu [Cherry L. Emerson Center for Scientific Computation and Department of Chemistry, Emory University, Atlanta, Georgia 30322 (United States); Huang, Xinchuan [SETI Institute, 189 Bernardo Ave, Suite 100, Mountain View, California 94043 (United States); Lee, Timothy J., E-mail: Timothy.J.Lee@nasa.gov [MS 245-1, NASA Ames Research Center, Mofffett Field, California 94035 (United States)

    2013-12-14

    We report a CCSD(T)/cc-pCV5Z quartic force field (QFF) and a semi-global CCSD(T)-F12b/aug-cc-pVTZ potential energy surface (PES) for singlet, cyclic C{sub 4}. Vibrational fundamentals, combinations, and overtones are obtained using vibrational second-order perturbation theory (VPT2) and the vibrational configuration-interaction (VCI) approach. Agreement is within 10 cm{sup −1} between the VCI calculated fundamentals on the QFF and PES using the MULTIMODE (MM) program, and VPT2 and VCI results agree for the fundamentals. The agreement between VPT2-QFF and MM-QFF results is also good for the C{sub 4} combinations and overtones. The J = 1 and J = 2 rovibrational energies are reported from both VCI (MM) on the PES and VPT2 on the QFF calculations. The spectroscopic constants of {sup 12}C{sub 4} and two C{sub 2v}-symmetry, single {sup 13}C-substituted isotopologues are presented, which may help identification of cyclic C{sub 4} in future experimental analyses or astronomical observations.

  4. Characterisation of human hair surfaces by means of static ToF-SIMS: A comparison between Ga{sup +} and C{sub 60} {sup +} primary ions

    Energy Technology Data Exchange (ETDEWEB)

    Poleunis, Claude [Universite catholique de Louvain (UCL), Unite de Physico-Chimie et de Physique des Materiaux (PCPM), Croix du Sud 1, B-1348 Louvain-la-Neuve (Belgium)]. E-mail: poleunis@pcpm.ucl.ac.be; Everaert, Emmanuel P. [Unilever R and D Port Sunlight, Quarry Road East, Bebington Wirral CH63 3JW (United Kingdom); Delcorte, Arnaud [Universite catholique de Louvain (UCL), Unite de Physico-Chimie et de Physique des Materiaux (PCPM), Croix du Sud 1, B-1348 Louvain-la-Neuve (Belgium); Bertrand, Patrick [Universite catholique de Louvain (UCL), Unite de Physico-Chimie et de Physique des Materiaux (PCPM), Croix du Sud 1, B-1348 Louvain-la-Neuve (Belgium)

    2006-07-30

    This study deals with the secondary ion yield improvement induced by using C{sub 60} {sup +} primary ions instead of Ga{sup +} ones to characterize human hair surfaces by ToF-SIMS. For that purpose, a bunch of hair fibres has been analysed with both ion sources. A high improvement is observed for the detection of amino acids with C{sub 60} {sup +} primary ions as compared to Ga{sup +} ions. As an example, a yield enhancement factor greater than 3000 is found for the CNO{sup -} peak. A similar gain is observed for the positive secondary ions characteristic of the amino acids. Most of the atomic ions, such as Ca{sup +}, O{sup -} and S{sup -}, constitute minor peaks with C{sub 60} {sup +} ions while they often dominate the spectrum in the case of Ga{sup +} ions. However, with the C{sub 60} {sup +} source, a series of inorganic combination peaks with the elements Ca, S and O are observed in the positive spectra (i.e. HCaSO{sub 4} {sup +}), while they are marginal with the Ga{sup +} source. For the mass range beyond 100 m/z and in both polarities, the hair fingerprints are similar with both sources. In average, for a comparable number of primary ions per spectrum, the C{sub 60} {sup +} ion source gives intensities between two and three orders of magnitude higher than the Ga{sup +} one.

  5. Determination of c{sub sw} in N{sub f}=3+1 lattice QCD with massive Wilson fermions

    Energy Technology Data Exchange (ETDEWEB)

    Stollenwerk, Felix

    2017-02-07

    In order to obtain sensible results from Lattice QCD that may be compared with experiment, extrapolation to the continuum is crucial. The well-established Symanzik improvement program systematically reduces the order of cutoff effects, allowing for better control of the aforementioned errors, as well as larger and thus more affordable lattice spacings. Applied to the Wilson fermion action, it entails the addition of the Sheikholeslami-Wohlert term with the O(a) improvement coefficient c{sub sw}. In this work, a strategy is developed for the non-perturbative determination of c{sub sw} in the theory with N{sub f}=3+1 massive sea quarks. It is embedded in a general, mass-dependent renormalization and improvement scheme, for which we lay the foundations. The improvement condition, formulated by means of the PCAC relation in the Schroedinger Functional, is imposed along a line of constant physics that is designed to be close to the physical mass of the charm quark. The aim of this rather elaborate approach is to avoid large, mass-dependent O(a{sup 2}) effects in future large volume simulations with four dynamical quark species. The numerical results are worked out using the tree-level improved Luescher-Weisz gauge action. Since the gradient flow coupling is employed in the definition of the line of constant physics, its interdependence with the topological charge in regard to critical slowing down and topology freezing is investigated in a supplemental study.

  6. TEMPO functionalized C{sub 60} fullerene deposited on gold surface for catalytic oxidation of selected alcohols

    Energy Technology Data Exchange (ETDEWEB)

    Piotrowski, Piotr; Pawłowska, Joanna [University of Warsaw, Department of Chemistry (Poland); Sadło, Jarosław Grzegorz [Institute of Nuclear Chemistry and Technology (Poland); Bilewicz, Renata; Kaim, Andrzej, E-mail: akaim@chem.uw.edu.pl [University of Warsaw, Department of Chemistry (Poland)

    2017-05-15

    C{sub 60}TEMPO{sub 10} catalytic system linked to a microspherical gold support through a covalent S-Au bond was developed. The C{sub 60}TEMPO{sub 10}@Au composite catalyst had a particle size of 0.5–0.8 μm and was covered with the fullerenes derivative of 2.3 nm diameter bearing ten nitroxyl groups; the organic film showed up to 50 nm thickness. The catalytic composite allowed for the oxidation under mild conditions of various primary and secondary alcohols to the corresponding aldehyde and ketone analogues with efficiencies as high as 79–98%, thus giving values typical for homogeneous catalysis, while retaining at the same time all the advantages of heterogeneous catalysis, e.g., easy separation by filtration from the reaction mixture. The catalytic activity of the resulting system was studied by means of high pressure liquid chromatography. A redox mechanism was proposed for the process. In the catalytic cycle of the oxidation process, the TEMPO moiety was continuously regenerated in situ with an applied primary oxidant, for example, O{sub 2}/Fe{sup 3+} system. The new intermediate composite components and the final catalyst were characterized by various spectroscopic methods and thermogravimetry.

  7. Sugar supported H/sub 2/ production and C/sub 2/H/sub 2/ reduction by the cyanobiont Anabaena azollae

    Energy Technology Data Exchange (ETDEWEB)

    Rozen, A.; Tel-Or, E.

    1986-01-01

    Sugar supported activities of H/sub 2/ production and C/sub 2/H/sub 2/ reduction were characterized in axenic cell cultures of the cyanobiont Anabaena azollae isolated from the water fern Azolla filiculoides. Fructose was found to be the favoured substrate, enhancing activities in both the light and the dark even at relatively low concentrations of 0.5-1.0 mM. Higher concentrations of sucrose, (10-20mM) also supported H/sub 2/ production and C/sub 2/H/sub 2/ reduction, while glucose was less effective. Levels of H/sub 2/ production were always lower than those of C/sub 2/H/sub 2/ reduction. 13 references.

  8. A direct investigation of photocharge transfer across monomolecular layer between C{sub 60} and CdS quantum dots by photoassisted conductive atomic force microscopy

    Energy Technology Data Exchange (ETDEWEB)

    Jiang, Xiaohong; Liu, He; Zhang, Xingtang; Cheng, Gang; Wang, Shujie; Du, Zuliang, E-mail: zld@henu.edu.cn [Key Laboratory for Special Functional Materials, Collaborative Innovation Center of Nano Functional Materials and Applications, Henan University, Kaifeng, 475004, PR. China (China)

    2016-04-15

    The composite assembly of C{sub 60} and CdS Quantum Dots (QDs) on ITO substrate was prepared by Langmuir-Blodgett (LB) technique using arachic acid (AA), stearic acid (SA) and octadecanyl amine (OA) as additives. Photoassisted conductive atomic force microscopy was used to make point contact current-voltage (I-V) measurements on both the CdS QDs and the composite assembly of C{sub 60}/CdS. The result make it clear that the CdS, C{sub 60}/CdS assemblies deposited on ITO substrate showed linear characteristics and the current increased largely under illumination comparing with that in the dark. The coherent, nonresonant tunneling mechanism was used to explain the current occurrence. It is considered that the photoinduced carriers CdS QDs tunneled through alkyl chains increased the current rapidly.

  9. Infrared studies of the evolution of the C{sub i}O{sub i}(Si{sub I}) defect in irradiated Si upon isothermal anneals

    Energy Technology Data Exchange (ETDEWEB)

    Angeletos, T.; Londos, C. A., E-mail: hlontos@phys.uoa.gr [University of Athens, Solid State Physics Section, Panepistimiopolis Zografos, Athens 157 84 (Greece); Chroneos, A., E-mail: alexander.chroneos@imperial.ac.uk [Faculty of Engineering, Environment and Computing, Coventry University, Priory Street, Coventry CV1 5FB (United Kingdom); Department of Materials, Imperial College London, London SW7 2AZ (United Kingdom)

    2016-03-28

    Carbon-oxygen-self-interstitial complexes were investigated in silicon by means of Fourier transform infrared spectroscopy. Upon irradiation, the C{sub i}O{sub i} defect (C{sub 3}) forms which for high doses attract self-interstitials (Si{sub I}s) leading to the formation of the C{sub i}O{sub i}(Si{sub I}) defect (C{sub 4}) with two well-known related bands at 939.6 and 1024 cm{sup −1}. The bands are detectable in the spectra both in room temperature (RT) and liquid helium (LH) temperature. Upon annealing at 150 °C, these bands were transformed to three bands at 725, 952, and 973 cm{sup −1}, detectable only at LH temperatures. Upon annealing at 220 °C, these bands were transformed to three bands at 951, 969.5, and 977 cm{sup −1}, detectable both at RT and LH temperatures. Annealing at 280 °C resulted in the transformation of these bands to two new bands at 973 and 1024 cm{sup −1}. The latter bands disappear from the spectra upon annealing at 315 °C without the emergence of other bands in the spectra. Considering reaction kinetics and defect metastability, we developed a model to describe the experimental results. Annealing at 150 °C triggers the capturing of Si{sub I}s by the C{sub 4} defect leading to the formation of the C{sub i}O{sub i}(Si{sub I}){sub 2} complex. The latter structure appears to be bistable: measuring at LH, the defect is in configuration C{sub i}O{sub i}(Si{sub I}){sub 2} giving rise to the bands at 725, 952, and 973 cm{sup −1}, whereas on measurements at RT, the defect converts to another configuration C{sub i}O{sub i}(Si{sub I}){sub 2}{sup *} without detectable bands in the spectra. Possible structures of the two C{sub i}O{sub i}(Si{sub I}){sub 2} configurations are considered and discussed. Upon annealing at 220 °C, additional Si{sub I}s are captured by the C{sub i}O{sub i}(Si{sub I}){sub 2} defect leading to the formation of the C{sub i}O{sub i}(Si{sub I}){sub 3} complex, which in turn on annealing at

  10. Multiple ionization of C{sub 60} in collisions with 2.33MeV/u O-ions and giant plasmon excitation

    Energy Technology Data Exchange (ETDEWEB)

    Kelkar, A.H. [Tata Institute of Fundamental Research, Colaba, Mumbai 400 005 (India)]. E-mail: lokesh@tifr.res.in; Kadhane, U. [Tata Institute of Fundamental Research, Colaba, Mumbai 400 005 (India); Misra, D. [Tata Institute of Fundamental Research, Colaba, Mumbai 400 005 (India); Kumar, Ajay [Tata Institute of Fundamental Research, Colaba, Mumbai 400 005 (India); Tribedi, L.C. [Tata Institute of Fundamental Research, Colaba, Mumbai 400 005 (India)

    2007-03-15

    Single and multiple ionization of C{sub 60} in collisions with fast (v=9.7a.u.) O{sup q+} ions have been studied. Relative cross sections for production of C{sub 60}{sup 1+} to C{sub 60}{sup 4+} have been measured. The intensity ratios of double-to-single ionization agree very well with a model based on giant dipole plasmon resonance (GDPR). Almost linear increasing trend of the yields of single and double ionizations with projectile charge state is well reproduced by the single and double plasmon excitation mechanisms. The observed charge state independence of triple and quadruple ionization is in sharp contrast to the GDPR model.

  11. The influence of C{sub s}/C{sub c} correction in analytical imaging and spectroscopy in scanning and transmission electron microscopy

    Energy Technology Data Exchange (ETDEWEB)

    Zaluzec, Nestor J., E-mail: zaluzec@microscopy.com

    2015-04-15

    Aberration correction in scanning/transmission electron microscopy (S/TEM) owes much to the efforts of a small dedicated group of innovators. Leading that frontier has been Prof. Harald Rose. To date his leadership and dynamic personality has spearheaded our ability to leave behind many of the limitations imposed by spherical aberration (C{sub s}) in high resolution phase contrast imaging. Following shortly behind, has been the development of chromatic aberration correction (C{sub c}) which augments those accomplishments. In this paper we will review and summarize how the combination of C{sub s}/C{sub c} technology enhances our ability to conduct hyperspectral imaging and spectroscopy in today's and future computationally mediated experiments in both thin as well as realistic specimens in vacuo and during in-situ/environmental experiments.

  12. Effect of the structure distortion on the high photocatalytic performance of C{sub 60}/g-C{sub 3}N{sub 4} composite

    Energy Technology Data Exchange (ETDEWEB)

    Ma, Xiaojuan; Li, Xinru; Li, Mengmeng; Ma, Xiangchao; Yu, Lin, E-mail: yu-lin@sdu.edu.cn; Dai, Ying, E-mail: daiy60@sina.com

    2017-08-31

    Highlights: • The adsorption of C{sub 60} can induce an irreversible structure distortion for g-C{sub 3}N{sub 4} from flat to wrinkle. • The structure distortion of g-C{sub 3}N{sub 4} plays a crucial role in enhancing photocatalytic performances. • Stability, optical absorption and band edge all have positive correlations with wrinkle degree for g-C{sub 3}N{sub 4} monolayers. - Abstract: C{sub 60}/g-C{sub 3}N{sub 4} composite was reported experimentally to be of high photocatalytic activity in degrading organics. To investigate the underlying mechanism of high photocatalytic performance, the structural and electronic properties of g-C{sub 3}N{sub 4} monolayers with adsorbing and removing fullerene C{sub 60} are studied by means of density functional theory calculations. After 25 possible configurations examination, it is found that C{sub 60} prefers to stay upon the “junction nitrogen” with the carbon atom of fullerene being nearest to monolayers. Correspondingly, a type-I band alignment appears. Our results further demonstrate that the adsorption of C{sub 60} can lead to an irreversible structure distortion for g-C{sub 3}N{sub 4} from flat to wrinkle, which plays a crucial role in improving photocatalytic performance other than the separation of carriers at interface due to the formation of type-II heterojunctions as previous report. Compared to flat one, the light absorption of wrinkled structure shows augmented, the valence band maximum shifts towards lower position along with a stronger photo-oxidation capability. Interestingly, the results indicate that the energy, light absorption and band edge all have a particular relationship with wrinkle degree. The work presented here can be helpful to understand the mechanism behind the better photocatalytic performance for C{sub 60} modified g-C{sub 3}N{sub 4}.

  13. Low energy electron spectroscopy of C{sub 60} in collisions with fast bare ions: Observation of GDPR peak and its angular distribution

    Energy Technology Data Exchange (ETDEWEB)

    Kelkar, A H; Misra, D; Chatterjee, S; Kasthurirangan, S; Agnihotri, A; Tribedi, L C, E-mail: lokesh@tifr.res.i [Tata Institute of Fundamental Research, Homi Bhabha Road, Colaba, Mumbai-400005 (India)

    2009-11-01

    We report the first direct measurement of GDPR peak in heavy ion (4 MeV/u F''9''+) induced secondary electron DDCS (double differential cross section) spectrum of C{sub 60} fullerene. A peak corresponding to GDPR is seen at all angles and the angular distribution, showing a dip at 90''0, is in contrast with ion-atom collisions, indicating plasmon oscillations along beam direction. A comparison has also been done between C{sub 60} and other gaseous targets as well as with state-of-the art theoretical models, based on density functional methods.

  14. Conversion of CH/sub 3/OH into olefins over Al/sub 2/O/sub 3/Cr/sub 2/O/sub 3/ treated with CF/sub 3/Cl

    Energy Technology Data Exchange (ETDEWEB)

    Kurosaki, A; Okazaki, S

    1983-05-01

    Hydrocarbon production from methanol has become an important process for obtaining materials such as ethylene and propylene from coal, instead of petroleum. A mixed oxide of Al and Cr having an atomic ratio (Al/Cr) of around 9 showed catalytic activity for the conversion of CH/sub 3/OH into olefins and aromatic compounds after treatment with CF/sub 3/Cl at 450/sup 0/C. The mixed oxide treated with CF/sub 3/Cl adsorbed a considerable amount of NH/sub 3/ even at temperatures as high as 500/sup 0/C. Analyses of the compositions on the surface layer by using XPS showed that the F component was predominantly bound to Al, not to Cr. Strong acid sites related to the less crystallized AlF/sub 3/ seemed to be able to promote the conversion of CH/sub 3/OH.

  15. Concentration quenching of Eu{sup 2+} in a thermal-stable yellow phosphor Ca{sub 2}BO{sub 3}Cl:Eu{sup 2+} for LED application

    Energy Technology Data Exchange (ETDEWEB)

    Zhang Xinguo; Zhang Jilin; Dong Zhiyue; Shi Jianxin [State Key Laboratory of Optoelectronic Materials and Technologies, Ministry of Education Laboratory of Bioinorganic and Synthetic Chemistry, School of Chemistry and Chemical Engineering, Sun Yat-sen University, Guangzhou 510275 (China); Gong Menglian, E-mail: cesgml@mail.sysu.edu.cn [State Key Laboratory of Optoelectronic Materials and Technologies, Ministry of Education Laboratory of Bioinorganic and Synthetic Chemistry, School of Chemistry and Chemical Engineering, Sun Yat-sen University, Guangzhou 510275 (China)

    2012-04-15

    A piece-shaped phosphor Ca{sub 2}BO{sub 3}Cl: Eu{sup 2+} was synthesized by solid-state reaction method. This phosphor exhibited wide absorption in ultra-violet and visible range, and bright yellow emission band centering at 570 nm. The concentration quenching mechanism was verified to be a dipole-dipole interaction, and its critical transfer distance was about 17 A by both calculated crystal structural method and experimental spectral method. This phosphor has a good thermal stability with a quenching temperature (T{sub 1/2}) of 200 Degree-Sign C. Yellow and white LEDs were fabricated with this phosphor and near UV chips, and the yellow LED has a high color purity of 97.0% and promising current tolerant property, while the white LED shows a luminous efficiency of 11.68 lm/W. - Highlights: Black-Right-Pointing-Pointer Broadband excitable and strong yellow-emitting Ca{sub 2}BO{sub 3}Cl: Eu{sup 2+} phosphor is obtained by solid state reaction. Black-Right-Pointing-Pointer Concentration quenching mechanism of Ca{sub 2}BO{sub 3}Cl: Eu{sup 2+} is dipole-dipole interaction. Black-Right-Pointing-Pointer Quenching temperature (T{sub 1/2}) of Ca{sub 2}BO{sub 3}Cl: Eu{sup 2+} is at 200 Degree-Sign C. Black-Right-Pointing-Pointer As synthesized material can be used for LED phosphor application.

  16. Reaction between ethylenediamine and acetone on a platinum(II) complex. Crystal structure of [PtCl(en)(PBu3)][PtCl(ien)(PBu3)]Cl2 x CH3COCH3

    International Nuclear Information System (INIS)

    Kozelka, J.; Bois, C.

    1988-01-01

    The synthesis of [PtCl(en)(PBu 3 )][PtCl(ien)(PBu 3 )]Cl 2 CH 3 COCH 3 (en = ethylenediamine and ien = N-iso-propylideneethylenediamine) is reported herein. The crystal structure of the compound determined by x-ray absorption analysis and 1 H and 31 P NMR spectral data of the compound are reported. 11 references, 2 figures, 3 tables

  17. Prism inside. Spectroscopic and magnetic properties of the lanthanide(III) chloride oxidotungstates(VI) Ln{sub 3}Cl{sub 3}[WO{sub 6}] (Ln = La - Nd, Sm - Tb)

    Energy Technology Data Exchange (ETDEWEB)

    Dorn, Katharina V.; Blaschkowski, Bjoern; Hartenbach, Ingo [Institute for Inorganic Chemistry, University of Stuttgart (Germany); Foerg, Katharina; Netzsch, Philip; Hoeppe, Henning A. [Institute for Physics, University of Augsburg (Germany)

    2017-11-17

    The lanthanide(III) chloride oxidotungstates(VI) with the formula Ln{sub 3}Cl{sub 3}[WO{sub 6}] for Ln = La - Nd, Sm - Tb were synthesized by solid-state reactions utilizing the respective lanthanide trichloride, lanthanide sesquioxide (where available), and tungsten trioxide together with lithium chloride as flux. The title compounds crystallize hexagonally in space group P6{sub 3}/m (no. 176, a = 941-909, c = 543-525 pm, Z = 2). The structures comprise crystallographically unique Ln{sup 3+} cations surrounded by six O{sup 2-} and four Cl{sup -} anions (C.N. = 10) forming distorted tetracapped trigonal prisms as well as rather uncommon trigonal prismatic [WO{sub 6}]{sup 6-} units, whose edges are coordinated by nine Ln{sup 3+} cations. Thus, a {sup 3}{sub ∞}{([WO_6]Ln"e_9_/_3)"3"+} framework (e = edge-sharing) is created, which contains tube-shaped channels along [001] lined with chloride anions. To elucidate the spectroscopic and magnetic properties of the obtained pure phase samples, single-crystal Raman (for Ln = La - Nd, Sm-Tb), diffuse reflectance (for Ln = La, Pr, Nd, Gd), and luminescence spectroscopy (for bulk Ln{sub 3}Cl{sub 3}[WO{sub 6}] (Ln = La, Eu, Gd, Tb) and Eu{sup 3+}- or Tb{sup 3+}-doped derivatives of La{sub 3}Cl{sub 3}[WO{sub 6}] and Gd{sub 3}Cl{sub 3}[WO{sub 6}], respectively) were performed and their temperature-dependent magnetic moments (for Ln = Pr, Nd, Gd) were determined. (copyright 2017 WILEY-VCH Verlag GmbH and Co. KGaA, Weinheim)

  18. Pseudo Jahn–Teller distortion for a tricyclic carbon sulfide (C{sub 6}S{sub 8}) and its suppression in S-oxygenated dithiine (C{sub 4}H{sub 4}(SO{sub 2}){sub 2})

    Energy Technology Data Exchange (ETDEWEB)

    Pratik, Saied Md.; Chowdhury, Chandra; Bhattacharjee, Rameswar; Jahiruddin, Sk.; Datta, Ayan, E-mail: spad@iacs.res.in

    2015-10-16

    Highlights: • DFT calculations show that sulfur rich cyclic molecules are generally distorted. • Such distortions are shown to arise from Pseudo Jahn–Teller (PJT) effects. • Low OMO–UMO gaps leads to strong vibronic instability for these systems. • Increasing the OMO–UMO gaps by substituting electronegative groups on the cyclic rings decreases PJT effects. • Suppressed PJT instability lead to planar sulfur rich cyclic molecules. - Abstract: The tricyclic carbon-sulfide, C{sub 6}S{sub 8} molecule containing two S-atoms in the 1,4-position of the central six-membered ring and one disulfide (S−S) and one thione (C=S) bond on the five membered rings on its either side (1) possesses a “butterfly flapping” type distorted ground state in the gas-phase and also in β-phase of the crystal. For the isolated molecule, better consideration of the S…S non-bonding interactions in the dithiine ring in the bent form at the M06-2X/6-31+G(d,p) level leads to a significant barrier for inversion of 2.4 kcal/mol which is 2–3 times more than that previously obtained by Weber and Dolg at the B3LYP/cc-pVTZ level due to underestimation of dispersion interactions at the B3LYP level. The origin of the distortion leading to lowering of symmetry for 1 (C{sub 2h} → C{sub 2}) is traced to vibronic mixing between the ground state (Ag) and the low lying excited states of A{sub u} symmetry through the a{sub u} normal mode, a (1A{sub g} + 1A{sub u} + 2A{sub u} + 3A{sub u}) × a{sub u} pseudo Jahn–Teller effect (PJTE) problem. Based on fitting of the ground state APES to the lowest root of the 4 × 4 secular determinant, we calculate the linear vibronic coupling constants (F{sub 0i}) between the relevant states. Similar in class to 1, the S-oxygenated derivative of dithiine, C{sub 4}H{sub 4}(SO{sub 2}){sub 2} (2) unlike most other dithiines, remains planar. The absence of the butterfly-type puckered structure in 2 is traced to the enhanced gap (Δ{sub 0}) and very small

  19. Apparent molar volumes for dilute solutions of NaClO4 and [Co(en) 3](ClO4)3 in D2O and H2O at 278-318 K

    International Nuclear Information System (INIS)

    Bottomley, G.A.; Glossop, L.G.

    1981-01-01

    Apparent molar volumes for dilute solutions of NaClO 4 and [Co(en) 3 ](ClO 4 ) 3 in D 2 O and H 2 O were measured by using a dilatometry technique at 278, 298 and 318K. Comparison of limiting slopes with the Debye-Huckel predictions from the dielectric constant and compressibility of H 2 O and D 2 O is complicated by ion pairing. The apparent molar volumes for NaClO 4 were less in D 2 O than in H 2 O. The complex [Co(en) 3 ](ClO 4 ) 3 when studied in D 2 O had its amine protons exchanged by deuterium; this did not allow a direct comparison of the apparent molar volumes of the protonated complex in each solvent system, but revealed a large isotope effect. The apparent molar volumes of the [Co(en) 3 ](ClO 4 ) 3 showed a much larger temperature dependence than that of NaClO 4

  20. Electronic origin of spatial self-phase modulation: Evidenced by comparing graphite with C{sub 60} and graphene

    Energy Technology Data Exchange (ETDEWEB)

    Wu, Y. L.; Zhu, L. L. [College of Electronic Information and Optical Engineering, Nankai University, Tianjin 300071 (China); Beijing National Laboratory for Condensed Matter Physics and Institute of Physics, Chinese Academy of Sciences, Beijing 100190 (China); Wu, Q.; Sun, F.; Wei, J. K.; Tian, Y. C.; Wang, W. L.; Bai, X. D.; Zhao, Jimin, E-mail: jmzhao@iphy.ac.cn, E-mail: xzuonku@outlook.com [Beijing National Laboratory for Condensed Matter Physics and Institute of Physics, Chinese Academy of Sciences, Beijing 100190 (China); Zuo, Xu, E-mail: jmzhao@iphy.ac.cn, E-mail: xzuonku@outlook.com [College of Electronic Information and Optical Engineering, Nankai University, Tianjin 300071 (China)

    2016-06-13

    We report unambiguous observation of spatial self-phase modulation (SSPM) in a dispersive suspension of graphite flakes. This coherent nonlinear optical effect in bulk graphite is found to be broadband and large, with a third-order nonlinear susceptibility χ{sup (3)} of 2.2 × 10{sup −9} esu (i.e., 3.1 × 10{sup −17} m{sup 2}/V{sup 2} in SI units) at 532 nm excitation. Comparison with other carbon allotropes shows that this value is 5 × 10{sup 7} times higher than that of C{sub 60} but ∼50 times lower than that of graphene, fully exhibiting the electronic origin of SSPM.

  1. Microscale fracture mechanisms of a Cr{sub 3}C{sub 2}-NiCr HVOF coating

    Energy Technology Data Exchange (ETDEWEB)

    Robertson, Andrew L., E-mail: Andrew.robertson99987@gmail.com; White, Ken W.

    2017-03-14

    Thermal spray coatings, often composed of heterogeneous, multiphase microstructures, may, consequently, exhibit complex fracture behavior. For such coating structures, conventional mechanical evaluation methods fail to isolate the contribution of microstructural features to the overall fracture behavior. For this reason, this study employed focused ion beam machined (FIB) microcantilever beams and FIB sectioning methods to study the fracture mechanisms important at the scale of the heterogeneous Cr{sub 3}C{sub 2}-NiCr thermal spray coating. We found three fracture modes, namely, intergranular matrix fracture, matrix/carbide interfacial fracture, and carbide cleavage. By comparison, microindentation-induced cracks, the frequency of crack deflection around carbides is significantly more prevalent at this much larger crack dimension. This mechanistic variation provides some insight into the specific role and limitations of the microcantilever beam technique for fracture characterization of composite microstructures.

  2. Electronic properties of freestanding Ti{sub 3}C{sub 2}T{sub x} MXene monolayers

    Energy Technology Data Exchange (ETDEWEB)

    Miranda, A.; Lorke, A. [Department of Physics, Universität Duisburg-Essen, Duisburg 47058 (Germany); Halim, J. [Department of Materials Science and Engineering, Drexel University, Philadelphia, Pennsylvania 19104 (United States); Thin Film Physics Division, Department of Physics, Chemistry and Biology (IFM), Linköping University, SE-581 83 Linköping (Sweden); Barsoum, M. W. [Department of Materials Science and Engineering, Drexel University, Philadelphia, Pennsylvania 19104 (United States)

    2016-01-18

    We report on the electrical characterization of single MXene Ti{sub 3}C{sub 2}T{sub x} flakes (where T is a surface termination) and demonstrate the metallic nature of their conductivities. We also show that the carrier density can be modulated by an external gate voltage. The density of free carriers is estimated to be 8 ± 3 × 10{sup 21} cm{sup −3} while their mobility is estimated to be 0.7 ± 0.2 cm{sup 2}/V s. Electrical measurements, in the presence of a magnetic field, show a small, but clearly discernable, quadratic increase in conductance at 2.5 K.

  3. Nanomechanical properties of SiC films grown from C{sub 60} precursors using atomic force microscopy

    Energy Technology Data Exchange (ETDEWEB)

    Morse, K. [Colorado School of Mines, Golden, CO (United States); Balooch, M.; Hamza, A.V.; Belak, J. [Lawrence Livermore National Lab., CA (United States)

    1994-12-01

    The mechanical properties of SiC films grown via C{sub 60} precursors were determined using atomic force microscopy (AFM). Conventional silicon nitride and modified diamond cantilever AFM tips were employed to determine the film hardness, friction coefficient, and elastic modulus. The hardness is found to be between 26 and 40 GPa by nanoindentation of the film with the diamond tip. The friction coefficient for the silicon nitride tip on the SiC film is about one third that for silicon nitride sliding on a silicon substrate. By combining nanoindentation and AFM measurements an elastic modulus of {approximately}300 GPa is estimated for these SiC films. In order to better understand the atomic scale mechanisms that determine the hardness and friction of SiC, we simulated the molecular dynamics of a diamond indenting a crystalline SiC substrate.

  4. Communication: The H{sub 2}@C{sub 60} inelastic neutron scattering selection rule: Expanded and explained

    Energy Technology Data Exchange (ETDEWEB)

    Poirier, Bill, E-mail: Bill.Poirier@ttu.edu [Department of Chemistry and Biochemistry, and Department of Physics, Texas Tech University, Box 41061, Lubbock, Texas 79409-1061 (United States)

    2015-09-14

    Recently [M. Xu et al., J. Chem. Phys. 139, 064309 (2013)], an unexpected selection rule was discovered for the title system, contradicting the previously held belief that inelastic neutron scattering (INS) is not subject to any selection rules. Moreover, the newly predicted forbidden transitions, which emerge only in the context of coupled H{sub 2} translation-rotation (TR) dynamics, have been confirmed experimentally. However, a simple physical understanding, e.g., based on group theory, has been heretofore lacking. This is provided in the present paper, in which we (1) derive the correct symmetry group for the H{sub 2}@C{sub 60} TR Hamiltonian and eigenstates; (2) complete the INS selection rule, and show that the set of forbidden transitions is actually much larger than previously believed; and (3) evaluate previous theoretical and experimental results, in light of the new findings.

  5. Structure of layered C[sub 60] on Si(100) surface studied by ab initio and classical molecular dynamics simulations

    Energy Technology Data Exchange (ETDEWEB)

    Kawazoe, Yoshiyuki (Inst. for Materials Research, Tohoku Univ., Sendai (Japan)); Maruyama, Yutaka (Inst. for Materials Research, Tohoku Univ., Sendai (Japan)); Rafii-Tabar, H. (Inst. for Materials Research, Tohoku Univ., Sendai (Japan)); Ikeda, Makoto (Inst. for Materials Research, Tohoku Univ., Sendai (Japan)); Kamiyama, Hiroshi (Inst. for Materials Research, Tohoku Univ., Sendai (Japan)); Ohno, Kaoru (Inst. for Materials Research, Tohoku Univ., Sendai (Japan))

    1993-04-19

    The recent scanning tunnelling microscopy (STM) observations by Hashizume et al. concerning C[sub 60] buckeyballs deposited on an Si(100) surface revealed self-aligned c(4 x 4) and c(4 x 3) structures. Specific stripes on the buckeyballs in the STM images are also reported and this result proves that the buckeyballs on the Si surface are standing still, showing them to be pseudoatoms. A mixed-basis, all-electron calculation with the Car-Parinnello formalism has been introduced and performed to obtain a detailed understanding of the electronic states and dynamics of a single buckeyball. Based on the knowledge concerning a single buckeyball, a band structure calculation using the same formalism has been carried out and the experimental results have been explained clearly. A classical molecular dynamics simulation has also been performed to obtain the dynamics of the buckeyball motion on the Si surface. (orig.)

  6. Intrinsic decoherence theory applied to single C{sub 60} solid state transistors: Robustness in the transmission regimen

    Energy Technology Data Exchange (ETDEWEB)

    Flores, J.C., E-mail: cflores@uta.cl

    2016-03-06

    In relation to a given Hamiltonian and intrinsic decoherence, there are subspaces for which coherence remains robust. Robustness can be classified by the parameter ratios (integer, rational or irrational numbers) defining each subspace. Of particular novelty in this work is application to the single-C{sub 60} transistor where coherence becomes robust in the tunnel transmission regime. In this case, the intrinsic-decoherence parameter defining the theory is explicitly evaluated in good agreement with experimental data. Many of these results are expected to hold for standard quantum dots and mesoscopic devices. - Highlights: • Intrinsic decoherence and transport (mesoscopic). • Robustness condition face to decoherence. • Application to the single C{sub 60} solid state transistor. • Parameter determination based on experiments. • Other cases of robustness.

  7. Simulation of the channelling of ions from MeV C{sub 60} in crystalline solids

    Energy Technology Data Exchange (ETDEWEB)

    Fetterman, A [Basic and Applied Physics, California Institute of Technology, Pasadena, CA (United States); Sinclair, L [Basic and Applied Physics, California Institute of Technology, Pasadena, CA (United States); Tanushev, N [Basic and Applied Physics, California Institute of Technology, Pasadena, CA (United States); Tombrello, T [Basic and Applied Physics, California Institute of Technology, Pasadena, CA (United States); Nardi, E [Department of Particle Physics, Weizmann Institute of Science Rehovot, 76100 (Israel)

    2007-06-14

    Simulations were performed describing the motion and breakup of energetic C{sub 60} ions interacting with crystalline targets. A hybrid algorithm was used that employs a binary collision model for the scattering of the carbon ions by the atoms of the solid, and molecular dynamics for the Coulomb interactions of the 60 carbon ions with one another. For the case of yttrium iron garnet (YIG), directions such as [1 1 0], [1 0 0], [0 1 0] and [0 0 1] demonstrate channelling for a large fraction of the C ions. For directions such as [1 1 1], [2 1 1] and [7 5 3] the trajectories show no more channelling than for random directions. The effects of tilt, shielding and wake-field interactions were investigated for YIG and {alpha}-quartz.

  8. Microstructure and microhardness characterization of Cr{sub 3}C{sub 2}-SiC coatings produced by the plasma transferred arc method

    Energy Technology Data Exchange (ETDEWEB)

    Islak, Serkan [Kastamonu Univ. (Turkey). Cide Rifat Ilgaz Vocational High School; Eski, Oezkan [Kastamonu Univ. (Turkey). Kastamonu Vocational High School; Buytoz, Soner [Firat Univ., Elazig (Turkey). Dept. of Metallurgy and Materials Engineering; Karagoez, Muzaffer [Bartin Univ. (Turkey). Dept. of Metallurgical and Materials Engineering; Stokes, Joseph [Dublin City Univ. (Ireland). School of Mechanical and Manufacturing Engineering

    2012-07-01

    The purpose of this work was to investigate the coatings made of Cr{sub 3}C{sub 2} and SiC powder manufactured on AISI 304 stainless steel applied by the plasma transferred arc (PTA) welding process. SiC content in the produced coated layer was varied between 0-100 wt. % and the effect of SiC concentration on the microstructure and hardness of the coating was measured experimentally. SEM analyses revealed that the composite coatings had a homogeneous, nonporous, and crack-free microstructure. Dendrites and interdendrite eutectics formed on the coating layer, subject to the temperature gradient and the solidification ratio. There was a significant increase in the hardness of coating layers with the effect of the {gamma}-(Fe,Ni), Cr{sub 7}C{sub 3}, Cr{sub 23}C{sub 6}, Fe{sub 5}C{sub 2}, Cr{sub 3}Si, CrSi{sub 2}, Fe{sub 0.64}Ni{sub 0.36}, CFe{sub 15.1}, C-(Fe,Cr)-Si phases formed in the microstructure. In comparison to the substrate, the microhardness of the coatings produced by PTA were 2.5-3.5 times harder. (orig.)

  9. The determination of carbon, nitrogen and oxygen in TiCsub(x)Nsub(y)Osub(z) with the Auger electron spectroscopy (AES)

    International Nuclear Information System (INIS)

    Schneider, H.; Nold, E.; Miller, H.T.

    1980-01-01

    The possibility of determining the carbon, nitrogen and oxygen contents in TiCsub(x)Nsub(y)Osub(z) with the Auger-electron-spectroscopy (AES) is discussed. As an example the concentration dependence over the cross section of 1 μm thick TiN-layers is presented. (orig.)

  10. Biosynthesis of 24-methylsterols from (1,2-/sup 13/C/sub 2/) acetate; dihydrobrassicasterol and campesterol in tissue cultures of Physalis peruviana and ergosterol in yeast

    Energy Technology Data Exchange (ETDEWEB)

    Seo, S.; Uomori, A.; Yoshimura, Y.; Takeda, K. (Shionogi and Co. Ltd., Osaka (Japan). Research Lab.)

    1984-09-01

    The /sup 13/C labelling patterns of the two methyl groups at C-25 of dihydrobrassicasterol biosynthesized from (1,2-/sup 13/C/sub 2/) acetate differ from those of campesterol and 24-methylenecholesterol obtained from cultured cells of Physalis peruviana and ergosterol from yeast.

  11. Perturbed angular correlation study of the static and dynamic aspects of cadmium and mercury atoms inside and attached to a C{sub 60} fullerene cage

    Energy Technology Data Exchange (ETDEWEB)

    Das, Satyendra K.; Guin, Rashmohan; Banerjee, Debasish [Variable Energy Cyclotron Centre, Kolkata (India). Accelerator Chemistry Section (Bhabha Atomic Research Centre); Johnston, Karl [CERN, Geneva (Switzerland); Das, Parnika [Variable Energy Cyclotron Centre, Kolkata (India); Butz, Tilman [Leipzig Univ. (Germany). Faculty of Physics and Earth Sciences; Amaral, Vitor S. [Aveiro Univ. (Portugal). Physics Dept.; Aveiro Univ. (Portugal). CICECO; Correia, Joao G.; Barbosa, Marcelo B. [Instituto Tecnologico e Nuclear (ITN), Sacavem (Portugal); CERN, Geneva (Switzerland). ISOLDE

    2014-10-15

    30 keV {sup 111m}Cd and 50 keV {sup 199m}Hg beams from ISOLDE were used to implant on preformed targets of C{sub 60} with a thickness of 1 mg cm{sup -2}. Endofullerene compounds, viz. {sup 111m}Cd rate at C{sub 60} and {sup 199m}Hg rate at C{sub 60} formed during implantation were separated by filtration through micropore filter paper followed by solvent extraction. Dried samples of the endofullerene compounds were counted for the time differential perturbed angular correlation (TDPAC) measurement using the coincidence of the 151-245keV cascade of {sup 111m}Cd and the 374-158 keV cascade of {sup 199m}Hg on a six LaBr{sub 3}(Ce) detector system coupled with digital electronics. The results for {sup 111m}Cd rate at C{sub 60} indicate a single static component (27 %) and a fast relaxing component (73 %), the latter implying that the cadmium atom moves rapidly inside the cage at room temperature. The quadrupole interaction frequency and asymmetry parameter of the cadmium atom occupying the static site in C{sub 60} are ω{sub Q} = 8.21(36) Mrad s{sup -1} and η = 0.41(9), respectively. The fast relaxation constant is 0.0031(4) ns{sup -1}. Similarly, mercury atoms also exhibit a single static and a fast component. The static site has a quadrupole frequency ω{sub Q} = 283.0(12.4) Mrad s{sup -1} and η = 0 with a fraction of 30 %. The fast relaxation constant is 0.045(8) ns{sup -1} with a fraction of 70 %, very similar to that of cadmium.

  12. Bacterial and human cell mutagenicity study of some C[sub 18]H[sub 10] cyclopenta-fused polycyclic aromatic hydrocarbons associated with fossil fuels combustion

    Energy Technology Data Exchange (ETDEWEB)

    Lafleur, A.L.; Longwell, J.P.; Marr, J.A.; Monchamp, P.A.; Thilly, W.G. (Massachusetts Institute of Technology, Cambridge (United States)); Mulder, P.P.Y.; Boere, B.B.; Cornelisse, J.; Lugtenburg, J. (Univ. of Leiden (Netherlands))

    1993-06-01

    A number of isomeric C[sub 18]H[sub 10] polycyclic aromatic hydrocarbons (PAHs), thought to be primarily cyclopenta-fused PAHs, are produced during the combustion and pyrolysis of fossil fuels. To determine the importance of their contributions to the total mutagenic activity of combustion and pyrolysis samples in which they are found, we characterized reference quantities of four C[sub 18]H[sub 10] CP-PAHs: benzol [ghi] fluoranthene (BF), cyclopenta [cd] pyrene (CPP), cyclopent [hi] acephenanthrylene (CPAP), and cyclopent [hi] acaenthrylene (CPAA). Synthesis of CPAA and CPAP is described. The availability of reference samples of these isomers also proved to be an essential aid in the identification of the C[sub 18]H[sub 10] species often found in combustion and pyrolysis samples. Chemical analysis of selected combustion and pyrolysis samples showed that CPP was generally the most abundant C[sub 18]H[sub 10] isomer, followed by CPAP and BF. CPAA was detected only in pyrolysis products from pure PAHs. We tested the four C[sub 18]H[sub 10] PAHs for mutagenicity in a forward mutation assay using S. typhimurium. CPP, BF, and CPAA were roughly twice as mutagenic as benzo[a]pyrene (BaP), whereas CPAP was only slightly active. These PAHs were also tested for mutagenic activity in human cells. In this assay, CPP and CPAA were strongly mutagenic but less active than BaP, whereas CPAP and BF were inactive at the dose levels tested. Also, the bacterial and human cell mutagenicity of CPAA and CPAP were compared with the mutagenicity of their monocyclopenta-fused analogs, aceanthrylene and acephenanthrylene. Although the mutagenicities of CPAP and acephenanthrylene are similar, the mutagenic activity of CPAA is an order of magnitude greater than that of aceanthrylene.

  13. Enhanced photoelectrochemical cathodic protection performance of the C{sub 3}N{sub 4}@In{sub 2}O{sub 3} nanocomposite with quasi-shell–core structure under visible light

    Energy Technology Data Exchange (ETDEWEB)

    Sun, Mengmeng; Chen, Zhuoyuan, E-mail: zychen@qdio.ac.cn; Bu, Yuyu

    2015-01-05

    Highlights: • The C{sub 3}N{sub 4}@In{sub 2}O{sub 3} composite with quasi-shell–core structure is prepared. • Photoelectrochemical cathodic protection performance of this composite was studied. • C{sub 3}N{sub 4} coating on In{sub 2}O{sub 3} dramatically enhances its light absorption capability. • C{sub 3}N{sub 4} coating on In{sub 2}O{sub 3} dramatically enhances its photoelectrochemical properties. • C{sub 3}N{sub 4} coating on In{sub 2}O{sub 3} dramatically enhances its electron transfer capability. - Abstract: Carbon nitride@Indium oxide (C{sub 3}N{sub 4}@In{sub 2}O{sub 3}) composite with quasi-shell–core structure was successfully prepared in this work. The photoinduced open circuit potential and current density results show that the C{sub 3}N{sub 4}@In{sub 2}O{sub 3} composite with quasi-shell–core structure could provide the optimal photoelectrochemical cathodic protection capability for 304 stainless steel under visible light when the adding amount of C{sub 3}N{sub 4} in the C{sub 3}N{sub 4}@In{sub 2}O{sub 3} composite is 3 wt%. The light absorption capability of the C{sub 3}N{sub 4}@In{sub 2}O{sub 3} composite was enhanced due to the synergistic effect of heterojunction structure. According to the HRTEM images, photoinduced Volt–Ampere characteristic curves and electrochemical impedance spectra, the ultrathin coating layer of C{sub 3}N{sub 4} on the surface of In{sub 2}O{sub 3} helps to form a heterojunction electric field at the interface between C{sub 3}N{sub 4} and In{sub 2}O{sub 3}, which enhances the separation efficiency of the photogenerated electron–hole pairs. Excessive C{sub 3}N{sub 4} will decline the photoelectrochemical cathodic protection of this composite due to the lower intrinsic electronic mobility and the lower photoelectric conversion property of C{sub 3}N{sub 4}.

  14. Effects of carbon nanomaterials fullerene C{sub 60} and fullerol C{sub 60}(OH){sub 18-22} on gills of fish Cyprinus carpio (Cyprinidae) exposed to ultraviolet radiation

    Energy Technology Data Exchange (ETDEWEB)

    Socoowski Britto, Roberta; Longaray Garcia, Marcia; Martins da Rocha, Alessandra [Universidade Federal do Rio Grande - FURG, Instituto de Ciencias Biologicas, Campus Carreiros, Av. Italia km 8 s/n, Rio Grande, RS (Brazil); Programa de Pos Graduacao em Fisiologia Animal Comparada - Fisiologia Animal Comparada, FURG (Brazil); Artigas Flores, Juliana [Universidade Federal do Rio Grande - FURG, Instituto de Ciencias Biologicas, Campus Carreiros, Av. Italia km 8 s/n, Rio Grande, RS (Brazil); Pinheiro, Mauricio V. Brant [Departamento de Fisica, ICEx, Universidade Federal de Minas Gerais, MG (Brazil); Monserrat, Jose Maria [Universidade Federal do Rio Grande - FURG, Instituto de Ciencias Biologicas, Campus Carreiros, Av. Italia km 8 s/n, Rio Grande, RS (Brazil); Programa de Pos Graduacao em Fisiologia Animal Comparada - Fisiologia Animal Comparada, FURG (Brazil); Ribas Ferreira, Josencler L., E-mail: josenclerf@gmail.com [Universidade Federal do Rio Grande - FURG, Instituto de Ciencias Biologicas, Campus Carreiros, Av. Italia km 8 s/n, Rio Grande, RS (Brazil); Programa de Pos Graduacao em Fisiologia Animal Comparada - Fisiologia Animal Comparada, FURG (Brazil)

    2012-06-15

    In consequence of their growing use and demand, the inevitable environmental presence of nanomaterials (NMs) has raised concerns about their potential deleterious effects to aquatic environments. The carbon NM fullerene (C{sub 60}), which forms colloidal aggregates in water, and its water-soluble derivative fullerol (C{sub 60}(OH){sub 18-22}), which possesses antioxidant properties, are known to be photo-excited by ultraviolet (UV) or visible light. To investigate their potential hazards to aquatic organisms upon exposure to UV sunlight, this study analyzed (a) the in vitro behavior of fullerene and fullerol against peroxyl radicals (ROO{center_dot}) under UV-A radiation and (b) the effects of these photo-excited NMs on oxidative stress parameters in functional gills extracted from the fish Cyprinus carpio (Cyprinidae). The variables measured were the total antioxidant capacity, lipid peroxidation (TBARS), the activities of the antioxidant enzymes glutathione reductase (GR) and glutamate cysteine ligase (GCL), and the levels of the non-enzymatic antioxidant glutathione (GSH). The obtained results revealed the following: (1) both NMs behaved in vitro as antioxidants against ROO{center_dot} in the dark and as pro-oxidants in presence of UV-A, the latter effect being reversed by the addition of sodium azide, which is a singlet oxygen ({sup 1}O{sub 2}) quencher; (2) fullerene induced toxicity with or without UV-A incidence, with a significant (p < 0.05) increase in lipid peroxidation (with greater damage under illumination), a decrease in GCL activity, and the depletion of GSH stocks (under illumination), all of which were attributed to {sup 1}O{sub 2} generation; and (3) fullerol also decreased GCL activity and GSH formation (p < 0.05) but without lipid damage. The overall results show that fullerene can be toxic with or without light incidence, whereas UV radiation seems to play a key role in the environmental toxicity of carbon NMs through {sup 1}O{sub 2} formation.

  15. Two ternary mixed-anion chlorides with divalent europium: Eu{sub 2}H{sub 3}Cl and Eu{sub 7}F{sub 12}Cl{sub 2}

    Energy Technology Data Exchange (ETDEWEB)

    Reckeweg, Olaf [Baker Laboratory, Department of Chemistry and Chemical Biology, Cornell University, Ithaca, NY 14853-1301 (United States); Institut fuer Anorganische Chemie, Universitaet Stuttgart, Pfaffenwaldring 55, 70569 Stuttgart (Germany); DiSalvo, Francis J. [Baker Laboratory, Department of Chemistry and Chemical Biology, Cornell University, Ithaca, NY 14853-1301 (United States); Wolf, Sarah; Schleid, Thomas [Institut fuer Anorganische Chemie, Universitaet Stuttgart, Pfaffenwaldring 55, 70569 Stuttgart (Germany)

    2014-06-15

    Dark ruby-red, transparent, triangular plate-shaped single crystals of Eu{sub 2}H{sub 3}Cl and colorless, transparent, needle-shaped single crystals of Eu{sub 7}F{sub 12}Cl{sub 2} were obtained by solid-state reactions of Eu, NaH, NaCl, and Na (2:4:1:2 molar ratio) or Eu, EuCl{sub 3}, and LiF (1:1:4 molar ratio), respectively, in silica-jacketed tantalum ampoules at 900 C for 13 h. Eu{sub 2}H{sub 3}Cl crystallizes isotypically to Ba{sub 2}H{sub 3}X (X = Cl, Br, I) in the trigonal space group P anti 3m1 (no. 164) with lattice parameters a = 409.67(4) and c = 696.18(7) pm, whereas Eu{sub 7}F{sub 12}Cl{sub 2} crystallizes isotypically to Ba{sub 7}F{sub 12}Cl{sub 2} or Sr{sub 7}H{sub 12}Cl{sub 2} in the hexagonal space group P anti 6 (no. 174) with lattice parameters a = 1002.31(5) and c = 392.54(2) pm. Both compounds contain Eu{sup 2+} cations with coordination numbers as high as nine (Eu{sub 7}F{sub 12}Cl{sub 2}) and ten (Eu{sub 2}H{sub 3}Cl) with respect to the halide anions (F{sup -} or H{sup -} and Cl{sup -}). The structural results are corroborated by EUTAX and MAPLE calculations on both ternary mixed-anion europium(II) chlorides in comparison to these for related binary and ternary compounds with divalent europium. (Copyright copyright 2014 WILEY-VCH Verlag GmbH and Co. KGaA, Weinheim)

  16. Ru(CO)3Cl(Glycinate) (CORM-3): A Carbon Monoxide–Releasing Molecule with Broad-Spectrum Antimicrobial and Photosensitive Activities Against Respiration and Cation Transport in Escherichia coli

    OpenAIRE

    Wilson, Jayne Louise; Jesse, Helen E.; Hughes, Bethan; Lund, Victoria; Naylor, Kathryn; Davidge, Kelly S.; Cook, Gregory M.; Mann, Brian E.; Poole, Robert K.

    2013-01-01

    Aims: Carbon monoxide (CO) delivered to cells and tissues by CO-releasing molecules (CO-RMs) has beneficial\\ud and toxic effects not mimicked by CO gas. The metal carbonyl Ru(CO)3Cl(glycinate) (CORM-3) is a novel, potent\\ud antimicrobial agent. Here, we established its mode of action. Results: CORM-3 inhibits respiration in several\\ud bacterial and yeast pathogens. In anoxic Escherichia coli suspensions, CORM-3 first stimulates, then inhibits\\ud respiration, but much higher concentrations of ...

  17. Two-step crystal engineering of porous nets from [Cr3(μ 3-O)(RCO2)6] and [Cu3(μ 3-Cl)(RNH2)6Cl6] molecular building blocks

    KAUST Repository

    Elsaidi, Sameh K.

    2013-01-01

    Two porous nets have been prepared via a 2-step crystal engineering approach that links decorated trigonal prismatic [Cr3(μ 3-O)(CO2)6] and [Cu3(μ 3-Cl)(RNH2)6Cl6] molecular building blocks, MBBs. tp-PMBB-5-acs-1 is a rare example of a rigid acs underlying net whereas tp-PMBB-6-stp-1, an stp underlying net, exhibits free NH2 groups in its channels and a relatively high isosteric heat of adsorption for CO2. © 2013 The Royal Society of Chemistry.

  18. A 3d-4f complex constructed by the assembly of a cationic template, [Cu(en){sub 2}]{sup 2+}, and a 3D anionic coordination polymer, [Sm{sub 2}(C{sub 2}O{sub 4}){sub 3}(C{sub 5}O{sub 5})(H{sub 2}O){sub 2}]{sup 2-}

    Energy Technology Data Exchange (ETDEWEB)

    Ke, Szu-Yu; Yeh, Chang-Tsung; Wang, Chih-Chieh [Department of Chemistry, Soochow University, Taipei, Taiwan (China); Lee, Gene-Hsiang [Instrumentation Center, National Taiwan University, Taipei, Taiwan (China); Sheu, Hwo-Shuenn [National Synchrotron Radiation Research Center, Hsinchu, Taiwan (China)

    2017-05-18

    A three-dimensional (3D) 3d-4f complex, [Cu(en){sub 2}][Sm{sub 2}(C{sub 5}O{sub 5})(C{sub 2}O{sub 4}){sub 3}(H{sub 2}O){sub 2}].8H{sub 2}O (1) (en = ethylenediamine, C{sub 5}O{sub 5}{sup 2-} = dianion of 4,5-dihydroxycyclopent-4-ene-1,2,3-trione), were prepared via the in-situ ring-opening oxidation reaction of croconate in the presence of the template-directed complex, [Cu(en){sub 2}]{sup 2+} cation. The structural characterization determined by X-ray diffraction determination reveals that the 3D anionic coordination polymer of [Sm{sub 2}(C{sub 2}O{sub 4}){sub 3}(C{sub 5}O{sub 5})(H{sub 2}O){sub 2}]{sup 2-} in 1 can be describe in terms of in-plane 2D honeycomb-like [Sm{sub 2}(C{sub 2}O{sub 4}){sub 3}] layered frameworks bridged by oxalate with bis-chelating mode, being mutually interlinked via the bridge of μ{sub 1,2,3,4}-croconate ligands with bis-chelating coordination mode to complete the 3D open framework, which gives rise to 1D channels with pore size of 14.023 x 11.893 Aa (longest atom-atom contact distances) along the b axis. The structure-directing complex, [Cu(en){sub 2}]{sup 2+}, and solvated water molecules are resided into these honeycomb-type hexagonal channels. The thermal stability of 1 was further studied by TGA and in-situ powder X-ray diffraction measurement. (copyright 2017 WILEY-VCH Verlag GmbH and Co. KGaA, Weinheim)

  19. Comparative study of the catalytic activity of the complexes Cp{sup *}RuCl(PAr{sub 3}){sub 2} [Ar = -C{sub 6H}5 and 4-CF{sub 3}-C{sub 6}H{sub 4}] in the ATRP of styrene

    Energy Technology Data Exchange (ETDEWEB)

    Villa-Hernandez, Alejandro M.; Rosales-Velazquez, Claudia P.; Torres-Lubian, Jose R., E-mail: rtorres@ciqa.mx [Departamento de Sintesis de Polimeros, Centro de Investigacion en Quimica Aplicada, Coah. (Mexico); Saldivar-Guerra, Enrique [Departamento de Procesos de Polimerizacion, Centro de Investigacion en Quimica Aplicada, Coah. (Mexico)

    2011-09-15

    Styrene polymerization by ATRP was conducted independently using the complexes Cp{sup *}RuCl(PPh{sub 3}){sub 2}, and Cp{sup *}RuCl[P(4-CF{sub 3}-C{sub 6}H{sub 4}){sub 3}]{sub 2} as catalysts, in order to evaluate the influence of the electronic properties of the phosphine ligands on the rate and control of the polymerization. The kinetic data for polymerizations carried out with Cp{sup *}RuCl(PPh{sub 3}){sub 2}, show that molecular weights increase linearly with conversion with an average initiation efficiency of 0.77. The molecular weights obtained in the kinetic study with Cp{sup *}RuCl[P(4-CF{sub 3}-C{sub 6}H{sub 4}){sub 3}]{sub 2} also increase with conversion but show a marked deviation below the theoretical molecular weights. This behavior was explained by the gradual, irreversible, oxidation of catalyst Cp{sup *}RuCl[P(4-CF{sub 3}-C{sub 6}H{sub 4}){sub 3}]{sub 2} as confirmed by {sup 31}P-NMR spectroscopy. Catalyst Cp{sup *}RuCl(PPh{sub 3}){sub 2} promotes the polymerization with a rate of polymerization higher than that obtained using Cp{sup *}RuCl[P(4-CF{sub 3}-C{sub 6}H{sub 4}){sub 3}]{sub 2}; this is consistent with the better electron donating properties of PPh{sub 3} versus P(4-CF{sub 3}-C{sub 6}H{sub 4}){sub 3}. Preliminary studies of styrene polymerization by ATRP in supercritical CO{sub 2}, shows that only catalyst Cp{sup *}RuCl[P(4-CF{sub 3}-C{sub 6}H{sub 4}){sub 3}]{sub 2}, with fluorinated ligands, was active. (author)

  20. A new imidazolium-embedded C{sub 18} stationary phase with enhanced performance in reversed-phase liquid chromatography

    Energy Technology Data Exchange (ETDEWEB)

    Qiu Hongdeng [Department of Applied Chemistry and Biochemistry, Kumamoto University, 2-39-1 Kurokami, Kumamoto 860-8555 (Japan); Lanzhou Institute of Chemical Physics, Chinese Academy of Science, Lanzhou 730000 (China); Mallik, Abul K. [Department of Applied Chemistry and Biochemistry, Kumamoto University, 2-39-1 Kurokami, Kumamoto 860-8555 (Japan); Takafuji, Makoto [Department of Applied Chemistry and Biochemistry, Kumamoto University, 2-39-1 Kurokami, Kumamoto 860-8555 (Japan); Kumamoto Institute for Photo-Electro Organics (Phoenics), Kumamoto 862-0901 (Japan); Liu Xia; Jiang Shengxiang [Lanzhou Institute of Chemical Physics, Chinese Academy of Science, Lanzhou 730000 (China); Ihara, Hirotaka, E-mail: ihara@kumamoto-u.ac.jp [Department of Applied Chemistry and Biochemistry, Kumamoto University, 2-39-1 Kurokami, Kumamoto 860-8555 (Japan); Kumamoto Institute for Photo-Electro Organics (Phoenics), Kumamoto 862-0901 (Japan)

    2012-08-13

    Highlights: Black-Right-Pointing-Pointer Imidazolium-embedded C{sub 18} stationary phase was prepared and characterized. Black-Right-Pointing-Pointer Enhanced chromatographic selectivity was observed in SiImC{sub 18} column. Black-Right-Pointing-Pointer Seven nucleosides and bases were separated using only water as eluent within 8 min. Black-Right-Pointing-Pointer Multiple-interactions induced by embedded polar imidazolium was investigated. - Abstract: In this paper, a new imidazolium-embedded C{sub 18} stationary phase (SiImC{sub 18}) for reversed-phase high-performance liquid chromatography is described. 1-Allyl-3-octadecylimidazolium bromide ionic liquid compound having a long alkyl chain and reactive groups was newly prepared and grafted onto 3-mercaptopropyltrimethoxysilane-modified silica via a surface-initiated radical-chain transfer addition reaction. The SiImC{sub 18} obtained was characterized by elemental analysis, infrared spectroscopy, thermogravimetric analysis, diffuse reflectance infrared Fourier transform, and solid-state {sup 13}C and {sup 29}Si cross-polarization/magic angle spinning nuclear magnetic resonance spectroscopy. The selectivity toward polycyclic aromatic hydrocarbons relative to that toward alkylbenzenes exhibited by SiImC{sub 18} was higher than the corresponding selectivity exhibited by a conventional octadecyl silica (ODS) column, which could be explained by electrostatic {pi}-{pi} interaction cationic imidazolium and electron-rich aromatic rings. On the other hand, SiImC{sub 18} also showed high selectivity for polar compounds, which was based on the multiple interaction and retention mechanisms of this phase with different analytes. 1,6-Dinitropyrene and 1,8-dinitropyrene, which form a positional isomer pair of dipolar compounds, were separated successfully with the SiImC{sub 18} phase. Seven nucleosides and bases (i.e. cytidine, uracil, uridine, thymine, guanosine, xanthosine, and adenosine) were separated using only water as

  1. Free radical hydrogen atom abstraction from saturated hydrocarbons: A crossed-molecular-beams study of the reaction Cl + C{sub 3}H{sub 8} {yields} HCl + C{sub 3}H{sub 7}

    Energy Technology Data Exchange (ETDEWEB)

    Blank, D.A.; Hemmi, N.; Suits, A.G.; Lee, Y.T. [Lawrence Berkeley National Lab., CA (United States)

    1997-04-01

    The abstraction of hydrogen atoms from saturated hydrocarbons are reactions of fundamental importance in combustion as well as often being the rate limiting step in free radical substitution reactions. The authors have begun studying these reactions under single collision conditions using the crossed molecular beam technique on beamline 9.0.2.1, utilizing VUV undulator radiation to selectively ionize the scattered hydrocarbon free radical products (C{sub x}H{sub 2x+1}). The crossed molecular beam technique involves two reactant molecular beams fixed at 90{degrees}. The molecular beam sources are rotatable in the plane defined by the two beams. The scattered neutral products travel 12.0 cm where they are photoionized using the VUV undulator radiation, mass selected, and counted as a function of time. In the authors initial investigations they are using halogen atoms as protypical free radicals to abstract hydrogen atoms from small alkanes. Their first study has been looking at the reaction of Cl + propane {r_arrow} HCl + propyl radical. In their preliminary efforts the authors have measured the laboratory scattering angular distribution and time of flight spectra for the propyl radical products at collision energies of 9.6 kcal/mol and 14.9 kcal/mol.

  2. Multiparticle excitations in the {sup 149} Gd superdeformed nucleus. Signature of new C{sub 4} nucleus symmetry; Excitations multiparticules dans le noyau superdeforme {sup 149}Gd. Signature d`une symetrie nouvelle C{sub 4} du noyau

    Energy Technology Data Exchange (ETDEWEB)

    Theisen, C

    1995-01-01

    The use of 8 {pi} and EUROGAM phase I multi-detectors for the study of high spin states of {sup 149} Gd nucleus has revealed unexpected new phenomenons about the superdeformation in this nucleus. The new excited bands confirm the omnipresence of twin bands phenomenon. A new multi-particle excitation (two protons and one neutron) has been discovered. Thanks to the second generation EUROGAM detector, unexpected discoveries such as C{sub 4} symmetry, level interactions, complete backbending were obtained for the second potential well. The knowledge of interacting levels gives informations about the nucleon-nucleon residual interaction and could allow the determination of SD bands excitation energy. The complex processing and analysis of high multiplicity events has led to the development of new computing tools. An automatic band research program has been written for the discovery of new excited bands, and an exact method for the elimination of uncorrected events has been developed. The improvements of multi-detector performances should allow the discovery of more exceptional phenomenons and new anomalies in the SD bands. (J.S.). 222 refs., 86 figs., 38 tabs.

  3. Sputtering of octatetraene by 15 keV C{sub 60} projectiles: Comparison of reactive interatomic potentials

    Energy Technology Data Exchange (ETDEWEB)

    Kanski, Michal; Maciazek, Dawid; Golunski, Mikolaj; Postawa, Zbigniew, E-mail: zbigniew.postawa@uj.edu.pl

    2017-02-15

    Highlights: • Probing the effect of interatomic potentials on sputtering of an octatetraene sample. • Problems with charge calculations are observed during cluster impact for ReaxFF. • COMB3 leads to a very low sputtering yield due to abrupt energy dissipation. • AIREBO is computationally the most efficient, while ReaxFF is more accurate. - Abstract: Molecular dynamics computer simulations have been used to probe the effect of the AIREBO, ReaxFF and COMB3 interatomic potentials on sputtering of an organic sample composed of octatetraene molecules. The system is bombarded by a 15 keV C{sub 60} projectile at normal incidence. The effect of the applied force fields on the total time of simulation, the calculated sputtering yield and the angular distribution of sputtered particles is investigated and discussed. It has been found that caution should be taken when simulating particles ejection from nonhomogeneous systems that undergo significant fragmentation described by the ReaxFF. In this case, the charge state of many particles is improper due to an inadequacy of a procedure used for calculating partial charges on atoms in molecules for conditions present during sputtering. A two-step simulation procedure is proposed to minimize the effect of this deficiency. There is also a possible problem with the COMB3 potential, at least at conditions present during cluster impact, as its results are very different from AIREBO or ReaxFF.

  4. Electronic structure of low work function electrodes modified by C{sub 16}H{sub 33}SH

    Energy Technology Data Exchange (ETDEWEB)

    Lee, Hyunbok [Department of Polymer Science and Engineering, University of Massachusetts, Amherst, MA, 01003 (United States); Cho, Sang Wan, E-mail: dio8027@yonsei.ac.kr [Department of Physics, Yonsei University, 1 Yonseidae-gil, Wonju-si, Gangwon-do, 220-710 (Korea, Republic of); Park, Sang Han; Cho, Mann-Ho; Yi, Yeonjin [Institute of Physics and Applied Physics, Yonsei University, 50 Yonsei-ro, Seodaemoon-Gu, Seoul, 120-749 (Korea, Republic of)

    2014-10-15

    Highlights: • The electronic structure of pentacene/C{sub 16}H{sub 33}SH/Au is investigated. • The work function of Au is significantly decreased with C{sub 16}H{sub 33}SH treatment. • The reduced work function is attributed to its permanent dipole moment. - Abstract: Organic and printed electronics technologies require electrodes with low work functions to facilitate the transport of electrons in and out of various optoelectronic devices. We show that the surface modifier of 1-hexadecanethiol reduces the work function of conductors using in situ ultraviolet photoemission spectroscopy, and we combine experimental and theoretical methods to investigate the origin of the work function changes. The interfacial electronic structures of pentacene/1-hexadecanethiol/Au were investigated via in situ ultraviolet photoemission spectroscopy and X-ray photoemission spectroscopy in order to understand the change in the carrier injection barrier and chemical reactions upon surface modification. Theoretical calculations using density functional theory were also performed to understand the charge distribution of 1-hexadecanethiol, which affects the reduction of the work function. The 1-hexadecanethiol surface modifier is processed in air from solution, providing an appealing alternative to chemically-reactive low-work-function metals.

  5. New triboluminescence emitters of inorganic lanthanide salts in CH{sub 4} and C{sub 2}H{sub 2} atmosphere

    Energy Technology Data Exchange (ETDEWEB)

    Tukhbatullin, A.A., E-mail: adiska0501@gmail.ru; Sharipov, G.L.; Bagautdinova, A.R.

    2016-05-15

    Excited radicals {sup *}CH and {sup *}C{sub 2} have been registered as light-emitting products of the mechanochemical decomposition of hydrocarbon gases (natural gas, CH{sub 4}, and C{sub 2}H{sub 2}) occurring at decomposition of the hydrated cerium and terbium sulfates under atmosphere of these gases, followed by triboluminescence. The inlet of hydrocarbons almost does not affect the intensity of the solid-state components of triboluminescence, viz., the luminescence of the excited ions Ln{sup 3+}. However, these gases completely suppress the luminescence of molecular nitrogen observed in air (a gas component of triboluminescence). The mechanism of decomposition of methane and acetylene by electrical discharges generated by the destruction of the crystals (the main source of gas component triboluminescence) have been discussed.

  6. Occurrence of high molecular weight lipids (C{sub 80+}) in the trilaminar outer cell walls of some freshwater microalgae. A reappraisal of algaenan structure

    Energy Technology Data Exchange (ETDEWEB)

    Allard, B.; Templier, J. [UMR CNRS, Paris (France). Laboratoire de Chimie Bioorganique et Organique Physique; Rager, M.-N. [UMR CNRS, Paris (France). Service RMN

    2002-07-01

    The purified cell walls of mother cells (CWM) were isolated from three strains of trilaminar sheath (TLS)- and algaenan-containing freshwater microalgae Chlorella emersonii, Tetraedron minimum and Scenedesmus communis. The chemical structures of CWM and algaenans were investigated by means of tetramethylammonium hydroxide (TMAH) hydrolysis and tetramethylammonium hydroxide thermochemolysis. The compounds released were characterised by {sup 1}H and {sup 13}C-NMR, gel permeation chromatography and desorption chemical ionisation mass spectrometry. The results show that the outer cell walls of the microalgae are constituted, at least in part, of linear (poly)esters containing extremely long chain alcohol and acid moieties (up to C{sub 80}) and that algaenans are mainly composed of extremely long chain (di)carboxylic acids up to C{sub 120}. The present results which are in direct contrast to the previous three-dimensional architecture proposed for algaenans, led us to re-interpret the algaenan structure. (Author)

  7. Asymmetric fission and evaporation of C{sub 60}{sup r+} (r = 2-4) fullerene ions in ion-C{sub 60} collisions: I. Proton results

    Energy Technology Data Exchange (ETDEWEB)

    Rentenier, A; Bordenave-Montesquieu, A; Moretto-Capelle, P; Bordenave-Montesquieu, D [LCAR-IRSAMC, UMR 5589 Universite Paul Sabatier-CNRS, 118 rte de Narbonne, 31062 Toulouse Cedex (France)

    2004-06-28

    A quantitative description of the asymmetric fission (AF) of C{sub 60}{sup r+} fullerene ions (r = 2-4), using a multistop coincidence technique between both fragment ions, is presented. Charged light fragment (LF) and heavy fragment (HF) size distributions are discussed together with the corresponding averaged sizes. Complete AF distributions are reported for the first time for C{sub 60}{sup 2+} ions. Simple dependences of the more probable channels and averaged fragment sizes on the partner size are found and discussed. The LF ones are not very sensitive to the parent fullerene ion charge r and vary linearly with the HF size at least for the largest ones. On the other hand the HF ones present an oscillating dependence against the LF size, the odd-numbered LFs being correlated to a smaller HF size, and depend on r. In the comparison of branching ratios between AF and the competing pure neutral evaporation channel, some emphasis is given to the behaviour of the unimolecular processes with r which are compared with the evolution of the activation energies and fission barriers. From a close examination of the individual HF distributions the production mechanisms of odd-n fragments are discussed, and the most probable dissociation channels of even-numbered C{sub n}{sup +} excited carbon clusters identified. Finally, an analysis of the neutral channels is also presented for the first time, the total neutral mass N (in carbon units) being deduced from the mass conservation law. Surprising similarities between the charged LF- and N-distributions are found. AF processes are also identified where light neutrals and ions play a symmetrical role. These findings lead us to suggest that a concerted emission of ions and heavy neutrals is probably a fission mechanism to be considered to understand the AF process of the C{sub 60} molecule in addition to the often assumed multistep fragmentation cascade scheme.

  8. Transient and modulated charge separation at CuInSe{sub 2}/C{sub 60} and CuInSe{sub 2}/ZnPc hybrid interfaces

    Energy Technology Data Exchange (ETDEWEB)

    Morzé, Natascha von, E-mail: natascha.von_morze@helmholtz-berlin.de; Dittrich, Thomas, E-mail: dittrich@helmholtz-berlin.de; Calvet, Wolfram, E-mail: wolfram.calvet@helmholtz-berlin.de; Lauermann, Iver, E-mail: iver.lauermann@helmholtz-berlin.de; Rusu, Marin, E-mail: rusu@helmholtz-berlin.de

    2017-02-28

    Highlights: • Surface physical properties of non- and Na-treated CuInSe{sub 2} layers studied. • Evidence of exciton dissociation and charge separation at CuInSe{sub 2}/ZnPc interface. • Strong band bending at the CuInSe{sub 2} surface in contact with C{sub 60} observed. • No evidence for exciton dissociation at the CuInSe{sub 2}/C{sub 60} interface found. • Cu-poor phase at CuInSe{sub 2}/organic interface crucial for charge separation. - Abstract: Spectral dependent charge transfer and exciton dissociation have been investigated at hybrid interfaces between inorganic polycrystalline CuInSe{sub 2} (untreated and Na-conditioned) thin films and organic C{sub 60} as well as zinc phthalocyanine (ZnPc) layers by transient and modulated surface photovoltage measurements. The stoichiometry and electronic properties of the bare CuInSe{sub 2} surface were characterized by photoelectron spectroscopy which revealed a Cu-poor phase with n-type features. After the deposition of the C{sub 60} layer, a strong band bending at the CuInSe{sub 2} surface was observed. Evidence for dissociation of excitons followed by charge separation was found at the CuInSe{sub 2}/ZnPc interface. The Cu-poor layer at the CuInSe{sub 2} surface was found to be crucial for transient and modulated charge separation at CuInSe{sub 2}/organic hybrid interfaces.

  9. A Small Fullerene (C{sub 24}) may be the Carrier of the 11.2 μ m Unidentified Infrared Band

    Energy Technology Data Exchange (ETDEWEB)

    Bernstein, L. S.; Shroll, R. M. [Spectral Sciences, Inc., 4 Fourth Ave., Burlington, MA 01803 (United States); Lynch, D. K. [Thule Scientific, P.O. Box 953, Topanga, CA 90290 (United States); Clark, F. O., E-mail: larry@spectral.com, E-mail: rshroll@spectral.com, E-mail: dave@caltech.edu, E-mail: frank.clark@gmail.com [Wopeco Research, 125 South Great Road, Lincoln, MA 01773 (United States)

    2017-02-20

    We analyze the spectrum of the 11.2 μ m unidentified infrared band (UIR) from NGC 7027 and identify a small fullerene (C{sub 24}) as a plausible carrier. The blurring effects of lifetime and vibrational anharmonicity broadening obscure the narrower, intrinsic spectral profiles of the UIR band carriers. We use a spectral deconvolution algorithm to remove the blurring, in order to retrieve the intrinsic profile of the UIR band. The shape of the intrinsic profile—a sharp blue peak and an extended red tail—suggests that the UIR band originates from a molecular vibration–rotation band with a blue band head. The fractional area of the band-head feature indicates a spheroidal molecule, implying a nonpolar molecule and precluding rotational emission. Its rotational temperature should be well approximated by that measured for nonpolar molecular hydrogen, ∼825 K for NGC 7027. Using this temperature, and the inferred spherical symmetry, we perform a spectral fit to the intrinsic profile, which results in a rotational constant implying C{sub 24} as the carrier. We show that the spectroscopic parameters derived for NGC 7027 are consistent with the 11.2 μ m UIR bands observed for other objects. We present density functional theory (DFT) calculations for the frequencies and infrared intensities of C{sub 24}. The DFT results are used to predict a spectral energy distribution (SED) originating from absorption of a 5 eV photon, and characterized by an effective vibrational temperature of 930 K. The C{sub 24} SED is consistent with the entire UIR spectrum and is the dominant contributor to the 11.2 and 12.7 μ m bands.

  10. Acquisition of a Multi-Domain Advanced Real-Time Simulator to Support DoD-focused Interdisciplinary Research at CSUB

    Science.gov (United States)

    2017-10-17

    SECURITY CLASSIFICATION OF: 1. REPORT DATE (DD-MM-YYYY) 4. TITLE AND SUBTITLE 13. SUPPLEMENTARY NOTES 12. DISTRIBUTION AVAILIBILITY STATEMENT 6...0704-0188 3. DATES COVERED (From - To) - Approved for public release; distribution is unlimited. UU UU UU UU 17-10-2017 25-Jul-2016 24-Jul-2017 Final...Report: Acquisition of a Multi-Domain Advanced Real- Time Simulator to Support DoD-focused Interdisciplinary Research at CSUB The views, opinions and

  11. Incorporation in Langmuir-Blodgett films of an amphiphilic derivative of fullerene C{sub 60} and oligo-para-phenylenevinylene

    Energy Technology Data Exchange (ETDEWEB)

    Alvarez-Venicio, V. [Instituto de Ciencias Nucleares, Universidad Nacional Autonoma de Mexico (UNAM), Circuito Exterior, CU, C.P. 04510, D.F. (Mexico); Gutierrez-Nava, M. [CIATEQ, A.C., Centro de Tecnologia Avanzada, Circuito de la Industria Poniente Lote: 11, Mza. 3, No. 11, Colonia Parque Industrial Ex Hacienda Dona Rosa, Lerma C.P. 52004, Estado de Mexico (Mexico); Amelines-Sarria, O. [Instituto de Ciencias Nucleares, Universidad Nacional Autonoma de Mexico (UNAM), Circuito Exterior, CU, C.P. 04510, D.F. (Mexico); Alvarez-Zauco, E. [Facultad de Ciencias, UNAM, Circuito Exterior, C.U., C.P. 04510, D.F. (Mexico); Basiuk, V.A. [Instituto de Ciencias Nucleares, Universidad Nacional Autonoma de Mexico (UNAM), Circuito Exterior, CU, C.P. 04510, D.F. (Mexico); Carreon-Castro, M.P., E-mail: pilar@nucleares.unam.mx [Instituto de Ciencias Nucleares, Universidad Nacional Autonoma de Mexico (UNAM), Circuito Exterior, CU, C.P. 04510, D.F. (Mexico)

    2012-12-30

    Langmuir (L) and Langmuir-Blodgett (LB) films of fullerene C{sub 60}-oligo-para-phenylenevinylene (OPV) derivative with six C{sub 12}H{sub 25} aliphatic chains were characterized. For the Langmuir films, isotherms of surface pressure versus molecular area, compression/expansion cycles (hysteresis curves) and Brewster angle microscopic images were obtained. We performed molecular mechanics and density functional theory calculations to determine the molecular and electronic structure of our compound at a water-air interface. We found agreement between experimental and theoretical values for the molecular surface area. LB films of up to ten layers were obtained on glass substrates, and were characterized by ultraviolet-visible spectroscopy. We observed that the absorbance at a wavelength of 326 nm grows almost linearly as a function of the number of layers. Films on glass-indium tin oxide were characterized by atomic force microscopy. We also observed a uniform deposition over the whole area of the scanned substrate. We demonstrated that the fullerene C{sub 60}-OPV derivative is able to form both L and LB films preventing fullerene aggregation with its aliphatic chains. We suggest that, due to its electron-acceptor properties, the C{sub 60}-OPV derivative could be used for organic-photovoltaic and organic-electronic applications. - Highlights: Black-Right-Pointing-Pointer We performed isotherm and hysteresis studies of fullerene derivative compound. Black-Right-Pointing-Pointer We found that the theoretical and experimental molecular areas agree. Black-Right-Pointing-Pointer We deposited Langmuir-Blodgett (LB) films on glass-indium tin oxide. Black-Right-Pointing-Pointer LB films were characterized using UV-visible spectroscopy. Black-Right-Pointing-Pointer We observed the morphology of the LB films through atomic force microscopy.

  12. Properties of K,Rb-intercalated C{sub 60} encapsulated inside carbon nanotubes called peapods derived from nuclear magnetic resonance

    Energy Technology Data Exchange (ETDEWEB)

    Mahfouz, R. [Division of Physical Sciences & Engineering, King Abdullah University of Science and Technology, Thuwal (Saudi Arabia); Bouhrara, M. [Department of Chemistry, School of Science and Technology, Nazarbayev University, 010000 Astana, Republic of Kazakhstan (Kazakhstan); Kim, Y. [Department of Materials Science and Engineering, University of Pennsylvania, Philadelphia, Pennsylvania 19104 (United States); Wågberg, T. [Department of Physics, Umeå University, 901 87 Umeå (Sweden); Goze-Bac, C. [nanoNMRI Group, UMR5587, Université Montpellier II, Place E. Bataillon, 34095 Montpellier, Cedex 5 (France); Abou-Hamad, E., E-mail: edy.abouhamad@kaust.edu.sa [KAUST Catalysis Center (KCC) King Abdullah University of Science and Technology, Thuwal (Saudi Arabia)

    2015-09-21

    We present a detailed experimental study on how magnetic and electronic properties of Rb,K-intercalated C{sub 60} encapsulated inside carbon nanotubes called peapods can be derived from {sup 13}C nuclear magnetic resonance investigations. Ring currents do play a basic role in those systems; in particular, the inner cavities of nanotubes offer an ideal environment to investigate the magnetism at the nanoscale. We report the largest diamagnetic shifts down to −68.3 ppm ever observed in carbon allotropes, which is connected to the enhancement of the aromaticity of the nanotube envelope upon intercalation. The metallization of intercalated peapods is evidenced from the chemical shift anisotropy and spin-lattice relaxation (T{sub 1}) measurements. The observed relaxation curves signal a three-component model with two slow and one fast relaxing components. We assigned the fast component to the unpaired electrons charged C{sub 60} that show a phase transition near 100 K. The two slow components can be rationalized by the two types of charged C{sub 60} at two different positions with a linear regime following Korringa behavior, which is typical for metallic system and allow us to estimate the density of sate at Fermi level n(E{sub F})

  13. Impact of water vapour and carbon dioxide on surface composition of C{sub 3}A polymorphs studied by X-ray photoelectron spectroscopy

    Energy Technology Data Exchange (ETDEWEB)

    Dubina, E.; Plank, J. [Technische Universität München, Lehrstuhl für Bauchemie, Lichtenbergstr. 4, 85747 Garching bei München (Germany); Black, L., E-mail: l.black@leeds.ac.uk [Institute for Resilient Infrastructure, School of Civil Engineering, University of Leeds, Leeds LS2 9JT (United Kingdom)

    2015-07-15

    The surface specific analytical method, X-ray photoelectron spectroscopy (XPS), has been used to study the effects of water vapour and CO{sub 2} on the cubic and orthorhombic polymorphs of C{sub 3}A. Significant differences between the two polymorphs were observed in the XPS spectra. Upon exposure to water vapour, both polymorphs produced C{sub 4}AH{sub 13} on their surfaces. Additionally, the sodium-doped o-C{sub 3}A developed NaOH and traces of C{sub 3}AH{sub 6} on its surface. Subsequent carbonation yielded mono carboaluminate on both polymorphs. Large amounts of Na{sub 2}CO{sub 3} also formed on the surface of o-C{sub 3}A as a result of carbonation of NaOH. Furthermore, the extent of carbonation was much more pronounced for o-C{sub 3}A{sub o} than for c-C{sub 3}A.

  14. Epitaxial growth of 3C-SiC by using C{sub 60} as a carbon source; Untersuchungen zum epitaktischen Wachstum von 3C-SiC bei Verwendung einer C{sub 60}-Kohlenstoffquelle

    Energy Technology Data Exchange (ETDEWEB)

    Schreiber, Sascha

    2006-01-15

    Within this work epitaxial 3C-SiC-films were grown on Si(001) substrates and on ion beam synthesized 3C-SiC(001) pseudo substrates. A rather new process was used which is based on the simultaneous deposition of C60 and Si. In order to set up the necessary experimental conditions an ultra-high vacuum chamber has been designed and built. A RHEED system was used to examine SiC film growth in-situ. Using the described technique 3C-SiC films were grown void-free on Si(001) substrates. Deposition rates of C60 and Si were chosen adequately to maintain a Si:C ratio of approximately one during the deposition process. It was shown that stoichiometric and epitaxial 3C-SiC growth with the characteristic relationship (001)[110]Si(001)[110]3C-SiC could be achieved. TEM investigations revealed that the grown 3C-SiC films consist of individual grains that extend from the Si substrate to the film surface. Two characteristic grain types could be identified. The correlation between structure and texture of void-free grown 3C-SiC films and film thickness was studied by X-ray diffraction (XRD). Pole figure measurements showed that thin films only contain first-order 3C-SiC twins. With higher film thickness also second-order twins are found which are located as twin lamellae in grain type 2. Improvement of polar texture with increasing film thickness couldn't be observed in the investigated range of up to 550 nm. On ion beam synthesized 3C-SiC pseudo substrates homoepitaxial 3C-SiC growth could be demonstrated for the first time by using a C{sub 60} carbon source. In respect to the crystalline quality of the grown films the surface quality of the used substrates was identified as a crucial factor. Furthermore a correlation between the ratio of deposition rates of C{sub 60} and Si and 3C-SiC film quality could be found. Under silicon-rich conditions, i.e. with a Si:C ratio of slightly greater one, homoepitaxial 3C-SiC layer-by-layer growth can be achieved. Films grown under these

  15. NAL-Tokyo Institute of Technology: Oxygen concentration on the surface of the solid, C[sub 6]0 are used, and it succeeds in the measurement. Kotai hyomen no sanso nodo, C[sub 60] mochii sokuteini seiko

    Energy Technology Data Exchange (ETDEWEB)

    1998-12-31

    NAL succeeded in oxygen concentration measurement on the surface of the solid which fralen (C[sub 6]0) which was the same base body in cooperation with Tokyo Institute of Technology, biotechnology course as to carbon was used for fralen absorbs light, and materiality to be returned in the condition (base bottom condition) of the place by this activated condition's reacting for the activated condition with oxygen is used. The condition that became of this fralen was used, and oxygen pressure (concentration) developed how to measure it. Oxygen pressure on the surface of the irradiation is measured the light with applying fralen on the surface of the measurement solid and spraying oxygen gas on the application side. So far, 100 points and more of holes were made on the surface of the model, and a pressure sensor was installed, and pressure measurement was being done, and it was as it were the measurement of the meeting body of the point in the aircraft and the wind experiment of the rocket model. The application of fralen, light only irradiates it, and oxygen pressure can be measured easily in the way of measuring it this time. Moreover, it is the measurement of the non-contact and non-destruction side. The illuminant, which makes fralen activated condition again, is sufficient with the visible light, and it is said that it doesn't need to use purple outside light about it. If light can irradiate it again, the surface pressure of which part can be measured, too. (translated by NEDO)

  16. NAL-Tokyo Institute of Technology: Oxygen concentration on the surface of the solid, C{sub 6}0 are used, and it succeeds in the measurement; Kotai hyomen no sanso nodo, C{sub 60} mochii sokuteini seiko

    Energy Technology Data Exchange (ETDEWEB)

    NONE

    1998-12-31

    NAL succeeded in oxygen concentration measurement on the surface of the solid which fralen (C{sub 6}0) which was the same base body in cooperation with Tokyo Institute of Technology, biotechnology course as to carbon was used for fralen absorbs light, and materiality to be returned in the condition (base bottom condition) of the place by this activated condition`s reacting for the activated condition with oxygen is used. The condition that became of this fralen was used, and oxygen pressure (concentration) developed how to measure it. Oxygen pressure on the surface of the irradiation is measured the light with applying fralen on the surface of the measurement solid and spraying oxygen gas on the application side. So far, 100 points and more of holes were made on the surface of the model, and a pressure sensor was installed, and pressure measurement was being done, and it was as it were the measurement of the meeting body of the point in the aircraft and the wind experiment of the rocket model. The application of fralen, light only irradiates it, and oxygen pressure can be measured easily in the way of measuring it this time. Moreover, it is the measurement of the non-contact and non-destruction side. The illuminant, which makes fralen activated condition again, is sufficient with the visible light, and it is said that it doesn`t need to use purple outside light about it. If light can irradiate it again, the surface pressure of which part can be measured, too. (translated by NEDO)

  17. Scaling of C{sub 60} ionization and fragmentation with the energy deposited in collisions with H{sup +}, H{sub 2}{sup +}, H{sub 3}{sup +} and He{sup +} ions (2-130 keV)

    Energy Technology Data Exchange (ETDEWEB)

    Bordenave-Montesquieu, D. [LCAR, IRSAMC, UMR 5589 CNRS, Universite Paul Sabatier, Toulouse (France)]. E-mail: dbm@yosemite.ups-tlse.fr; Moretto-Capelle, P.; Bordenave-Montesquieu, A.; Rentenier, A. [LCAR, IRSAMC, UMR 5589 CNRS, Universite Paul Sabatier, Toulouse (France)

    2001-03-14

    Fragmentation, ionization and C{sub 2} fragment evaporation of the C{sub 60} molecule induced by collisions with H{sup +}, H{sub 2}{sup +}, H{sub 3}{sup +} and He{sup +} monocharged ions have been measured in coincidence with the electron emission in the 2-130 keV projectile energy range. The time-of-flight mass spectra were found to vary strongly with the collision energy or velocity and the projectile. On the other hand, they scale rather nicely with the energy deposited in the molecule. Relative weights of the total multi-fragmentation into small C{sub n}{sup +} fragments (n=1-14), individual multi-fragmentation (n=1,7 and 11), double ionization of the intact molecule and evaporation of C{sub 2} molecules associated with the doubly charged fullerene ion, are used to illustrate our finding quantitatively. (author). Letter-to-the-editor.

  18. Specific non-bonding contacts in the crystal structure of [Mo3(μ3-S)(μ-S2)3(S2CNEt2)3]Cl0.53Br0.47 solid solution

    International Nuclear Information System (INIS)

    Virovets, A.V.; Volkov, O.V.

    2000-01-01

    Solid solution [Mo 3 S 7 (dtc) 3 ]Cl 0.53 Br 0.47 (dtc diethyl-dithiocarbamate) featuring the following parameters of monoclinic all: a = 14.541(2), b = 12.407(2), c = 18.117(2) A, β = 90.032(9) deg, sp.gr. P2 1 /n, Z = 4, d cal = 2.107 g/cm 3 , was studied by the method of X-ray diffraction analysis. Formation of ionic pairs with axial contact 3S ax ...Br, its length 3.028-3.105 A, in the compound structure was ascertained. For compounds [Mo 3 S 7 (dtc) 3 ] Hal (Hal = Cl, Br, I) a regular growth in S...Hal distances in the series Cl-Br-I was pointed out, meanwhile the distances remained shorted than the van-der-Waals sums of sulfur and halogen radii [ru

  19. Treatment of diabetic mice with undenatured whey protein accelerates the wound healing process by enhancing the expression of MIP-1α, MIP-2, KC, CX3CL1 and TGF-β in wounded tissue

    Directory of Open Access Journals (Sweden)

    Badr Gamal

    2012-06-01

    Full Text Available Abstract Background Continuous diabetes-associated complications are a major source of immune system exhaustion and an increased incidence of infection. Diabetes can cause poor circulation in the feet, increasing the likelihood of ulcers forming when the skin is damaged and slowing the healing of the ulcers. Whey proteins (WPs enhance immunity during childhood and have a protective effect on some immune disorders. Therefore, in this study, we investigated the effects of camel WP on the healing and closure of diabetic wounds in a streptozotocin (STZ-induced type I diabetic mouse model. Results Diabetic mice exhibited delayed wound closure characterized by a significant decrease in an anti-inflammatory cytokine (namely, IL-10 and a prolonged elevation of the levels of inflammatory cytokines (TNF-α, IL-1β and IL-6 in wound tissue. Moreover, aberrant expression of chemokines that regulate wound healing (MIP-1α, MIP-2, KC and CX3CL1 and growth factors (TGF-β were observed in the wound tissue of diabetic mice compared with control nondiabetic mice. Interestingly, compared with untreated diabetic mice, supplementation with WP significantly accelerated the closure of diabetic wounds by limiting inflammatory stimuli via the restoration of normal IL-10, TNF-α, IL-1β and IL-6 levels. Most importantly, the supplementation of diabetic mice with WP significantly modulated the expression of MIP-1α, MIP-2, KC, CX3CL1 and TGF-β in wound tissue compared with untreated diabetic mice. Conclusion Our data demonstrate the benefits of WP supplementation for improving the healing and closure of diabetic wounds and restoring the immune response in diabetic mice.

  20. Theoretical assessment of the electro-optical features of the group III nitrides (B{sub 12}N{sub 12}, Al{sub 12}N{sub 12} and Ga{sub 12}N{sub 12}) and group IV carbides (C{sub 24}, Si{sub 12}C{sub 12} and Ge{sub 12}C{sub 12}) nanoclusters encapsulated with alkali metals (Li, Na and K)

    Energy Technology Data Exchange (ETDEWEB)

    Tahmasebi, Elham [Chemistry Department, Faculty of Science, Lorestan University, Khorram Abad, Lorestan (Iran, Islamic Republic of); Shakerzadeh, Ehsan, E-mail: e.shakerzadeh@scu.ac.ir [Chemistry Department, Faculty of Science, Shahid Chamran University, Ahvaz (Iran, Islamic Republic of); Biglari, Zeinab [Chemistry Department, Faculty of Science, Lorestan University, Khorram Abad, Lorestan (Iran, Islamic Republic of)

    2016-02-15

    Graphical abstract: - Highlights: • Encapsulation of Li, Na and K narrow the HOMO–LUMO gaps of the clusters. • The group III nitrides nanoclusters strongly interacted with the alkali metals. • First hyperpolarizabilities remarkably enhance for B{sub 12}N{sub 12} encapsulated with Na/K. - Abstract: Density functional theory (DFT) calculations have been carried out to study the influence of alkali metals (Li, Na and K) encapsulation within the group III nitrides (B{sub 12}N{sub 12}, Al{sub 12}N{sub 12} and Ga{sub 12}N{sub 12}) and the group IV carbides (C{sub 24}, Si{sub 12}C{sub 12}and Ge{sub 12}C{sub 12}) nanoclusters. The encapsulation of Li, Na and K atoms is found to narrow the HOMO–LUMO gaps of the considered clusters. The electronic properties of these clusters, especially the group III nitrides nanoclusters, are strongly sensitive to interaction with the alkali metals. Moreover it is observed that the encapsulation of alkali metals enhances the first hyperpolarizabilities of B{sub 12}N{sub 12} nanocluster. Surprisingly, due to the alkali metals encapsulation within B{sub 12}N{sub 12} nanocluster, the first hyperpolarizability values are remarkably increased to 8505.49 and 122,503.76 a.u. for Na@B{sub 12}N{sub 12} and K@B{sub 12}N{sub 12}, respectively. Also the TD-DFT calculations at both CAM-B3LYP/6-311+G(d) and PBE0/6-311+G(d) levels of theory are also performed to investigate the origin of first hyperpolarizabilities.

  1. Effect of processing parameters on the formation of C{sub f}/LAS composites/Ag−Cu−Ti/TC4 brazed joint

    Energy Technology Data Exchange (ETDEWEB)

    Liu, Duo; Niu, Hongwei [Shandong Provincial Key Laboratory of Special Welding Technology, Harbin Institute of Technology at Weihai, Weihai 264209 (China); Liu, Jihou [State Key Laboratory of Advanced Welding and Joining, Harbin Institute of Technology, Harbin 150001 (China); Song, Xiaoguo, E-mail: songxg@hitwh.edu.cn [Shandong Provincial Key Laboratory of Special Welding Technology, Harbin Institute of Technology at Weihai, Weihai 264209 (China); State Key Laboratory of Advanced Welding and Joining, Harbin Institute of Technology, Harbin 150001 (China); Xia, Long [School of Materials Science and Engineering, Harbin Institute of Technology at Weihai, Weihai 264209 (China); Feng, Jicai [Shandong Provincial Key Laboratory of Special Welding Technology, Harbin Institute of Technology at Weihai, Weihai 264209 (China); State Key Laboratory of Advanced Welding and Joining, Harbin Institute of Technology, Harbin 150001 (China)

    2016-10-15

    C{sub f}/LAS composites were successfully jointed to TC4 alloy with Ag−Cu−Ti filler by vacuum brazing. The interfacial microstructure of TC4/C{sub f}/LAS composites joints was characterized by employing scanning electron microscope (SEM), energy dispersive spectrometer (EDS), X-diffraction (XRD) and transmission electron microscopy (TEM). The determination of the thin interfacial reaction layer (TiSi{sub 2} + TiC layer) was realized by TEM. The effect of holding time on the interfacial microstructure and shear strength were investigated. With the increasing holding time, the thickness of diffusion layer, Ti{sub 3}Cu{sub 4} layer, and TiSi{sub 2} + TiC layer increased obviously, on the contrary, that of Ti−Cu intermetallic compound layers decreased gradually. Besides, blocky Ti{sub 3}Cu{sub 4} phase was coarsened when the joint was brazed at 890 °C for 20 min, which deteriorated the mechanical properties of the joint dramatically. The interfacial evolution of TC4/C{sub f}/LAS composites joint and the formation of TiSi{sub 2}, TiC, Ti{sub 3}Cu{sub 4}, TiCu and Ti{sub 2}Cu phases were expounded. The maximum shear strength of 26.4 MPa was obtained when brazed at 890 °C for 10 min. - Highlights: •The thin interface reaction layer was determined to be TiSi{sub 2} + TiC layer by TEM. •Holding time had influence on the interfacial microstructure and joint properties. •Microstructural evolution mechanism and reactions of brazed joints were expounded.

  2. Electrodynamical forbiddance of a strong quadrupole interaction in surface enhanced optical processes. Experimental confirmation of the existence in fullerene C{sub 60}

    Energy Technology Data Exchange (ETDEWEB)

    Polubotko, A. M., E-mail: alex.marina@mail.ioffe.ru [Russian Academy of Sciences, Ioffe Physical Technical Institute (Russian Federation); Chelibanov, V. P., E-mail: Chelibanov@gmail.com [State University of Information Technologies, Mechanics and Optics (Russian Federation)

    2017-02-15

    It is demonstrated that in the SERS and SEIRA spectra of the fullerene C{sub 60}, the lines, which are forbidden in usual Raman and IR spectra and allowed in SERS and SEIRA, are absent. In addition the enhancement SERS coefficient in a single molecule detection regime is ~10{sup 8} instead of the value 10{sup 14}–10{sup 15}, characteristic for this phenomenon. These results are explained by the existence of so-called electrodynamical forbiddance of a strong quadrupole light-molecule interaction, which arises because of belonging of C{sup 60} to the icosahedral symmetry group and due to the electrodynamical law divE = 0.

  3. Quantum-chemical ab initio calculations on the three isomers of diborabenzene (C{sub 4}H{sub 4}B{sub 2})

    Energy Technology Data Exchange (ETDEWEB)

    Singh, Jaswinder; Raabe, Gerhard [Inst. fuer Organische Chemie, RWTH Aachen Univ. (Germany); Wang Yuekui [Key Lab. of Chemical Biology and Molecular Engineering of the Education Ministry, Inst. of Molecular Science, Shanxi Univ., Taiyuan, SH (China)

    2010-01-15

    Quantum-chemical ab initio calculations up to the ZPE+CCSD(T)/aug-cc-pVTZ/MP2/6-311++G** level were performed on three possible structural isomers of diborabenzene (C{sub 4}H{sub 4}B{sub 2}). All three molecules were found to be local minima on the C{sub 4}H{sub 4}B{sub 2} energy surface and to have closed shell singlet ground states. While the ground states of the 1,3- and 1,4-isomer are planar and of C{sub 2v} and D{sub 2h} symmetry, respectively, 1,2-diborabenzene is non-planar with a C{sub 2} axis passing through the center of the BB bond and the middle of the opposite carbon-carbon bond as the only symmetry element. The energetically most favourable 1,3-diborabenzene was found to be about 19 and 36 kcal/mol lower in energy than the 1,2- and the 1,4-isomer. Planar 1,3- and 1,4-diborabenzene have three doubly occupied {pi} orbitals while non-planar 1,2-diborabenzene has also three doubly occupied orbitals which can be derived from the {pi} orbitals of its 3.7 kcal/mol energetically less favourable planar form (''{pi}=like'' orbitals). The lowest unoccupied orbitals of all three isomers have {sigma} symmetry with large coefficients at the two boron atoms. These orbitals are lower in energy than the lowest unoccupied molecular orbitals (LUMOs) of e. g. benzene and pyridine and might cause pronounced acceptor properties which could be one of the reasons for the elusiveness of the title compounds. The results of bond separation reactions show that cyclic conjugation stabilizes all three diborabenzenes relative to their isolated fragments. The most effective stabilization energy of about 24 kcal/mol was found for the energetically lowest 1,3-isomer. This value amounts to approximately one third of the experimental value for the bond separation energy of pyridine. In all cases the energetically lowest triplet states are significantly (16 - 24 kcal/mol) higher in energy than the singlet ground states. Also among the triplets the 1,3-isomer is the

  4. Synthesis and structure of the first fullerene complex of titanium Cp{sub 2}Ti({eta}{sup 2}-C{sub 60})

    Energy Technology Data Exchange (ETDEWEB)

    Burlakov, V.V.; Usatov, A.V.; Lyssenko, K.A.; Antipin, M.Yu.; Novikov, Yu.N.; Shur, V.B. [Russian Academy of Sciences, Moscow (Russian Federation). A.N. Nesmeyanov Inst. of Organoelement Compounds

    1999-11-01

    The first fullerene complex of titanium Cp{sub 2}Ti({eta}{sup 2}-C{sub 60}) has been synthesized by reaction of the bis(trimethylsilyl)-acetylene complex of titanocene Cp{sub 2}Ti({eta}{sup 2}-Me{sub 3}SiC{sub 2}SiMe{sub 3}) with an equimolar amount of fullerene-60 in toluene at room temperature under argon. An X-ray diffraction study of the complex has shown that it has the structure of a titanacyclopropane derivative. (orig.)

  5. Effect of multiple plasmon excitation on single, double and multiple ionizations of C{sub 60} in collisions with fast highly charged Si ions

    Energy Technology Data Exchange (ETDEWEB)

    Kelkar, A H; Kadhane, U; Misra, D; Kumar, A; Tribedi, L C [Tata Institute of Fundamental Research, Colaba, Mumbai -5 (India)

    2007-06-28

    We have investigated the single and multiple ionizations of the C{sub 60} molecule in collisions with fast Si{sup q+} projectiles for various projectile charge states (q) between q = 6 and 14. The q-dependence of the ionization cross sections and their ratios is compared with the giant dipole plasmon resonance (GDPR) model. The excellent qualitative agreement with the model in case of single and double ionizations and also a reasonable agreement with the triple (and to some extent with quadruple) ionization (without evaporation) yields signify dominant contributions of the single-, double- and triple-plasmon excitations on the single- and multiple-ionization process.

  6. Protectin D1 reduces concanavalin A-induced liver injury by inhibiting NF-κB-mediated CX3CL1/CX3CR1 axis and NLR family, pyrin domain containing 3 inflammasome activation.

    Science.gov (United States)

    Ren, Jun; Meng, Shanshan; Yan, Bingdi; Yu, Jinyan; Liu, Jing

    2016-04-01

    Protectin D1 (PD1) is a bioactive product generated from docosahexaenoic acid, which may exert anti-inflammatory effects in various inflammatory diseases. However, the underlying molecular mechanism of its anti‑inflammatory activity on concanavalin A (Con A)-induced hepatitis remains unknown. The aim of the present study was to investigate the protective effects of PD1 against Con A‑induced liver injury and the underlying mechanisms via intravenous injection of PD1 prior to Con A administration. C57BL/6 mice were randomly divided into four experimental groups as follows: Control group, Con A group (30 mg/kg), 20 µg/kg PD1 + Con A (30 mg/kg) group and 10 µg/kg PD1 + Con A (30 mg/kg) group. PD1 pretreatment was demonstrated to significantly inhibit elevated plasma aminotransferase levels, high mobility group box 1 and liver necrosis, which were observed in Con A‑induced hepatitis. Furthermore, compared with the Con A group, PD1 pretreatment prevented the production of pro‑inflammatory cytokines, including tumor necrosis factor‑α, interferon‑γ and interleukin‑2, ‑1β and ‑6. In addition, pretreatment with PD1 markedly downregulated cluster of differentiation (CD)4+, CD8+ and natural killer T (NKT) cell infiltration in the liver. PD1 pretreatment was observed to suppress the messenger RNA and protein expression levels of NLR family, pyrin domain containing 3 and Toll‑like receptor (TLR) 4 in liver tissue samples. Further data indicated that PD1 pretreatment inhibited the activation of the nuclear factor κ‑light‑chain‑enhancer of activated B cells (NF‑κB) signaling pathway and chemokine (C‑X3‑C motif) ligand 1 (CX3CL1)/chemokine (C-X3-C motif) receptor 1 (CX3CR1) axis by preventing phosphorylation of nuclear factor of κ light polypeptide gene enhancer in B-cells inhibitor, α and NF‑κB in Con A‑induced liver injury. Therefore, these results suggest that PD1 administration protects mice against Con A‑induced liver injury via

  7. Deposition, Accumulation, and Alteration of Cl(-), NO3(-), ClO4(-) and ClO3(-) Salts in a Hyper-Arid Polar Environment: Mass Balance and Isotopic Constraints

    Science.gov (United States)

    Jackson, Andrew; Davila, Alfonso F.; Boehlke, J. K.; Sturchio, Neil C.; Sevanthi, Ritesh; Estrada, Nubia; Brundrette, Megan; Lacell, Denis; McKay, Christopher P.; Poghosyan, Armen; hide

    2016-01-01

    The salt fraction in permafrost soils/sediments of the McMurdo Dry Valleys (MDV) of Antarctica can be used as a proxy for cold desert geochemical processes and paleoclimate reconstruction. Previous analyses of the salt fraction in MDV permafrost soils have largely been conducted in coastal regions where permafrost soils are variably affected by aqueous processes and mixed inputs from marine and stratospheric sources. We expand upon this work by evaluating permafrost soil/sediments in University Valley, located in the ultraxerous zone where both liquid water transport and marine influences are minimal. We determined the abundances of Cl(-), NO3(-, ClO4(-)and ClO3(-)in dry and ice-cemented soil/sediments, snow and glacier ice, and also characterized Cl(-) and NO3(-) isotopically. The data are not consistent with salt deposition in a sublimation till, nor with nuclear weapon testing fall-out, and instead point to a dominantly stratospheric source and to varying degrees of post depositional transformation depending on the substrate, from minimal alteration in bare soils to significant alteration (photodegradation and/or volatilization) in snow and glacier ice. Ionic abundances in the dry permafrost layer indicate limited vertical transport under the current climate conditions, likely due to percolation of snowmelt. Subtle changes in ClO4(-)/NO3(-) ratios and NO3(-) isotopic composition with depth and location may reflect both transport related fractionation and depositional history. Low molar ratios of ClO3(-)/ClO4(-) in surface soils compared to deposition and other arid systems suggest significant post depositional loss of ClO3(-), possibly due to reduction by iron minerals, which may have important implications for oxy-chlorine species on Mars. Salt accumulation varies with distance along the valley and apparent accumulation times based on multiple methods range from approximately 10 to 30 kyr near the glacier to 70-200 kyr near the valley mouth. The relatively

  8. A empiric expression to interpret the approximation of {lambda} cI phages to E. coli C{sub 6}00 bacteria; Determinacion experimental de la cinetica de laproximacion del fago /{lambda}cl a la bacteria E. coli C{sub 6}00 Expression empirica interpretativa del proceso

    Energy Technology Data Exchange (ETDEWEB)

    Garces, F; Vidania, R de

    1984-07-01

    In general the process of adsorption of phages to bacteria is considered in the bibliography as an statistical process. In this work we use an empiric expression which allows to interpret the approximation of {lambda}cI pages to E. coli C{sub 6}00 bacteria. This expression introduces some changes respect to a pure statistical description of the approximation process. (Author) 26 refs.

  9. First C/sub 4/-functionalisation of condensed tannins. Phlobatannins as prototype of a new class of C-ring isomerised oligomers. Die eerste C/sub 4/-funksionalisering van gekondenseerde tanniene. Flobatanniene as prototipe van 'n nuwe klas van C-ring geisomeriseerde oligomere

    Energy Technology Data Exchange (ETDEWEB)

    Steenkamp, J A

    1986-06-01

    This thesis comprises besides the characterisation of new oligomeric flavenoids from the core wood of the indigeneous Colophosphermum mopane, an investigation into the C/sub 4/-functionalisation of flavan-3-ol analogues. The first peltogynoid biflavenoid and prototypes of a new series C-ring isomerised condensed tannins, namely the phlobatannins, were isolated. Besides /sup 1/H- nmr-parameters for structure analysis, the natural phlobatannins were characterised and the unique ring isomerisation was investigated.

  10. Photo-induced current and its degradation in Al{sub 4}C{sub 3}/Al{sub 2}O{sub 3} (0001) grown by metalorganic chemical vapor deposition

    Energy Technology Data Exchange (ETDEWEB)

    Kim, Dohyung, E-mail: kim@ee.tokushima-u.ac.jp [Graduate School of Advanced Technology and Science, The University of Tokushima, 2-1 Minami-josanjima, Tokushima 770-8506 (Japan); Onishi, Yuya; Oki, Ryuji [Graduate School of Advanced Technology and Science, The University of Tokushima, 2-1 Minami-josanjima, Tokushima 770-8506 (Japan); Sakai, Shiro [Institute of Technology Science, The University of Tokushima, 2-1 Minami-josanjima, Tokushima 770-8506 (Japan)

    2014-04-30

    Al{sub 4}C{sub 3} layers have been grown on Al{sub 2}O{sub 3} (0001) by metalorganic chemical vapor deposition. Trimethylaluminum and methane were used as source materials for aluminum and carbon, respectively. Depending on the growth conditions, the growth rate was significantly changed. The most suitable growth temperature was 1150 °C. Fresh samples had a yellowish color. Peaks at 32 and 35° observed by 2θ–ω mode X-ray diffraction scans confirmed the presence of hexagonal Al{sub 4}C{sub 3}. Experiments detected photo-induced current (PIC). PIC measured at 30 V dc was observed at Al{sub 4}C{sub 3}/Al{sub 2}O{sub 3} (0001) at the 10 nA scale. PIC in Al{sub 4}C{sub 3} increased with a decrease in the irradiated wavelength. This phenomenon was also observed in absorption coefficient experiments. It was also verified that the electrical conductivity of Al{sub 4}C{sub 3} significantly deteriorated due to oxidation. PIC was also continuously reduced during Al{sub 4}C{sub 3} oxidation. After a certain period of time, it was observed that the Al{sub 4}C{sub 3} layer separated from the Al{sub 2}O{sub 3} (0001) substrate. These results suggest that PIC can be useful in photodetectors that can be used in vacuum or in other gases that do not contain oxygen. - Highlights: • Al{sub 4}C{sub 3} layers had been grown on Al{sub 2}O{sub 3} (0001) by metalorganic chemical vapor deposition. • The growth rate abruptly increased above the temperature of 1100 °C. • Photo-induced current (PIC) was observed when the light was incident of the devices. • PIC was unrelated to the presence of a metal–semiconductor junction. • PIC was decreased during Al{sub 4}C{sub 3} oxidation process.

  11. Synthesis of (5,6-/sup 13/C/sub 2/, 1-/sup 14/C)olivetolic acid, methyl (1'-/sup 13/C)olivetolate and (5,6-/sup 13/C/sub 2/, 1-/sup 14/C)cannabigerolic acid

    Energy Technology Data Exchange (ETDEWEB)

    Porwoll, J P; Leete, E [Minnesota Univ., Minneapolis (USA). Dept. of Chemistry

    1985-03-01

    Potential advanced intermediates in the biosynthesis of delta/sup 9/-tetrahydrocannabinol, the major psychoactive principle of marijuana, have been synthesized labeled with two contiguous /sup 13/C atoms and /sup 14/C. Methyl (5,6-/sup 13/C/sub 2/, 1-/sup 14/C)olivetolate was prepared from lithium (/sup 13/C/sub 2/)acetylide and dimethyl (2-/sup 14/C)malonate. Reaction with geranyl bromide afforded methyl (5,6-/sup 13/C/sub 2/, 1-/sup 14/C)cannabigerolate, and hydrolysis of these methyl esters with lithium propyl mercaptide yielded the corresponding labeled acids. The /sup 13/C-/sup 13/C couplings observable in the /sup 13/C NMR spectra of these /sup 13/C-enriched compounds and their synthetic precursors are recorded. Methyl (1'-/sup 14/C)olivetolate was prepared from /sup 13/CO/sub 2/ to confirm assignments of the /sup 13/C chemical shifts in the pentyl side chain of these compounds.

  12. Textural and mechanical characterization of C-S-H gels from hydration of synthetic T1-C{sub 3}S, {beta}-C{sub 2}S and their blends; Caracterizacion textural y mecanica de geles C-S-H formados en la hidratacion de muestras sinteticas T1-C{sub 3}S, {beta}-C{sub 2}S y sus mezclas

    Energy Technology Data Exchange (ETDEWEB)

    Goni, S.; Guerrero, A.; Puertas, F.; Hernandez, M. S.; Palacios, M.; Dolado, J. S.; Zhu, W.; Howind, T.

    2011-07-01

    The textural and mechanical characterization of C-S-H gels formed from the hydration of pure T1-C{sub 3}S, {beta}-C{sub 2}S and their blends are studied by Nitrogen sorption and nano indentation experiments. The surface area and nano porosity of C-S-H gels formed from the hydration of {beta}-C{sub 2}S and the 30-70 (T1-C{sub 3}S and {beta}-C{sub 2}S mixture) are higher than those from hydration of T1-C{sub 3}S, and 70-30, with the difference decreasing with hydration age. Such changes are well supported by findings of nano indentation study, which shows the greater relative volume of C-S-H phases with lower densities in the {beta}-C{sub 2}S and the 30-70 pastes. With the increase in hydration age, the relative volume of C-S-H phases with higher densities increased at the expenses of those with lower density. Important quantitative correlations were found among these textural characteristics and the mean chain length, determined from {sup 2}9Si magic-angle-spinning (MAS) NMR, of the C-S-H gels. (Author) 36 refs.

  13. Synthesis of (5,6-/sup 13/C/sub 2/, 1-/sup 14/C)olivetolic acid, methyl (1'-/sup 13/C)olivetolate and (5,6-/sup 13/C/sub 2/, 1-/sup 14/C)cannabigerolic acid

    Energy Technology Data Exchange (ETDEWEB)

    Porwoll, J.P.; Leete, E. (Minnesota Univ., Minneapolis (USA). Dept. of Chemistry)

    1985-03-01

    Potential advanced intermediates in the biosynthesis of delta/sup 9/-tetrahydrocannabinol, the major psychoactive principle of marijuana, have been synthesized labeled with two contiguous /sup 13/C atoms and /sup 14/C. Methyl (5,6-/sup 13/C/sub 2/, 1-/sup 14/C)olivetolate was prepared from lithium (/sup 13/C/sub 2/)acetylide and dimethyl (2-/sup 14/C)malonate. Reaction with geranyl bromide afforded methyl (5,6-/sup 13/C/sub 2/, 1-/sup 14/C)cannabigerolate, and hydrolysis of these methyl esters with lithium propyl mercaptide yielded the corresponding labeled acids. The /sup 13/C-/sup 13/C couplings observable in the /sup 13/C NMR spectra of these /sup 13/C-enriched compounds and their synthetic precursors are recorded. Methyl (1'-/sup 14/C)olivetolate was prepared from /sup 13/CO/sub 2/ to confirm assignments of the /sup 13/C chemical shifts in the pentyl side chain of these compounds.

  14. On the structural phase transitions of the perovskite-type layer structures (Csub(n)Hsub(2n+1)NH3)2MeCl4

    International Nuclear Information System (INIS)

    Heger, G.

    1978-01-01

    The perovskite-type layer compounds (Csub(n)Hsub(2n+1)NH 3 ) 2 MeCl 4 show a variety of different structural modifications. They differ from oneanother by the order and dynamical behaviour of the CH 3 -CH 2 -...-CH 2 -NH 3 chain molecules and the [MeCl 6 ] octahedra layers. These two structural members are coupled together by N-H...Cl hydrogen bonds. According to group theoretical relations the modifications of (Csub(n)Hsub(2n+1)NH 3 ) 2 MeCl 4 were ordered in the scheme of a 'family tree'. Taking (CH 3 NH 3 ) 2 MnCl 4 as an example, various experimental investigations incorporated neutron diffraction are reported. They lead to a sequence of phase transitions. For these phase transitions a model is developed based on the orientations of the CH 3 NH 3 dump-bell molecules and their interactions with the [MnCl 6 ] layers. (orig./HPOE) [de

  15. Carbonyltrichlorotris(dimethylphenylphosphine)technetium-ethanol (1/1), the first seven-coordinate complex of technetium; position of this molecule in the Csub(3v) family

    Energy Technology Data Exchange (ETDEWEB)

    Bandoli, G; Clemente, D A; Mazzi, U [Consiglio Nazionale delle Ricerche, Padua (Italy). Lab. di Chimica e Tecnologia dei Radioelementi

    1978-01-01

    The preparation and the crystal and molecular structure of the title complex are reported. The coordination polyhedron is that of a distorted capped octahedron Csub(3v) symmetry). The technetium atom is seven-coordnate and bonded to three phosphine ligands (capped face), three chlorine ligands (uncapped face), and to the carbonyl group, which occupies the unique capping position. Crystals are monoclinic, space group P2/sub 1//c, with cell dimensions a = 11.732(9), b = 11.807(9), c = 23.588(12) A, and ..beta..103.42(8)/sup 0/. The structure has been refined by least squares to a conventional R of 0.093 for 1 794 observed reflections. Metal-ligand bond lengths are: Tc-CO 1.86(2), Tc-C1 2.48(1). and Tc-p 2.44(1) A. Seven coordinate complexes are briefly reviewed: in particular, a description of Csub(3v) symmetry and its distortions has been developed in terms of repulsion theory and the angular-overlap model.

  16. Microstructures and mechanical properties of 3D 4-directional, C{sub f}/ZrC–SiC composites using ZrC precursor and polycarbosilane

    Energy Technology Data Exchange (ETDEWEB)

    Li, Qinggang, E-mail: liqinggang66@gmail.com [School of Material Science and Engineering, University of Jinan, Jinan 250022 (China); Shandong Provincial Key Laboratory of Preparation and Measurement of Building Materials, Jinan 250022 (China); Dong, Shaoming [Structural Ceramics and Composites Engineering Research Center, Shanghai Institute of Ceramics, Chinese Academy of Sciences, Shanghai 200050 (China); Wang, Zhi; Shi, Guopu; Ma, Yan [School of Material Science and Engineering, University of Jinan, Jinan 250022 (China); Zhou, Haijun; Wang, Zhen; He, Ping [Structural Ceramics and Composites Engineering Research Center, Shanghai Institute of Ceramics, Chinese Academy of Sciences, Shanghai 200050 (China)

    2013-11-01

    Highlights: • Three-dimensional 4-directional C{sub f}/ZrC–SiC composites fabricated by polymer infiltration and pyrolysis. • The microstructure and mechanical properties of the composites were studied. • High-temperature oxidation resistance and anti-ablation properties were evaluated. • Results show the composites have good mechanical and excellent ablative properties. -- Abstract: Three-dimensional 4-directional C{sub f}/ZrC–SiC composites were successfully fabricated by polymer infiltration and pyrolysis combined with ZrC precursor impregnation. The microstructure and mechanical properties of the composites were studied. The composite with PyC/SiC interphase had a bulk density of 2.14 g/cm{sup 3}, an open porosity of 10%, and a bending stress of 474 MPa, and exhibited a non-brittle failure behavior due to propagation and deflection of cracks, and fracture and pullout of fibers. Their high-temperature oxidation resistance and anti-ablation properties were evaluated using a muffle furnace and plasma wind tunnel test. Results show that the composites have good mechanical and excellent ablative properties.

  17. Influence of milling time on microstructure and magnetic properties of Fe{sub 80}P{sub 11}C{sub 9} alloy produced by mechanical alloying

    Energy Technology Data Exchange (ETDEWEB)

    Taghvaei, A.H. [Department of Materials Science and Engineering, Shiraz University of Technology, Shiraz (Iran, Islamic Republic of); Ghajari, F., E-mail: fati.ghajari@gmail.com [Department of Materials Science and Engineering, Shiraz University, Shiraz (Iran, Islamic Republic of); Markó, D. [IFW Dresden, Institute for Complex Materials, Helmholtzstr. 20, 01069 Dresden (Germany); Prashanth, K.G. [IFW Dresden, Institute for Complex Materials, Helmholtzstr. 20, 01069 Dresden (Germany); Additive manufacturing Center, Sandvik AB, 81181 Sandviken (Sweden)

    2015-12-01

    Fe{sub 80}P{sub 11}C{sub 9} alloy with amorphous/nanocrytalline microstructure has been synthesized by mechanical alloying of the elemental powders. The microstructure, thermal behavior and morphology of the produced powders have been studied by X-ray diffraction (XRD), differential scanning calorimetry (DSC) and scanning electron microscopy (SEM), respectively. The crystallite size, lattice strain and fraction of the amorphous phase have been calculated by Rietveld refinement method. The results indicate that the powders microstructure consists of α-Fe(P,C) nanocrystals with an average diameter of 9 nm±1 nm dispersed in the amorphous matrix after 90 h of milling. Moreover, the fraction of amorphous phase initially increases up to 90 h of milling and then decreases after 120 h of milling, as a result of mechanical crystallization and formation of Fe{sub 2}P phase. The magnetic measurements show that while the saturation magnetization decreases continuously with the milling time, the coercivity exhibits a complicated trend. The correlation between microstructural changes and magnetic properties has been discussed in detail. - Highlights: • Glass formation was investigated in Fe{sub 80}P{sub 11}C{sub 9} by mechanical alloying. • Structural parameters were calculated by Rietveld refinement method. • Milling first increased and then decreased the fraction of amorphous phase. • Magnetic properties were significantly changed upon milling.

  18. Fullerenol C{sub 60}(OH){sub 24} nanoparticles decrease relaxing effects of dimethyl sulfoxide on rat uterus spontaneous contraction

    Energy Technology Data Exchange (ETDEWEB)

    Slavic, Marija, E-mail: marija17@ibiss.bg.ac.rs [University of Belgrade, Department for Physiology, Institute for Biological Research ' Sinisa Stankovic' (IBISS) (Serbia); Djordjevic, Aleksandar [University of Novi Sad, Department of Chemistry, Biochemistry and the Environment, Faculty of Sciences (Serbia); Radojicic, Ratko [University of Belgrade, Faculty of Biology (Serbia); Milovanovic, Slobodan [University of East Sarajevo, Department of Pharmacology, Faculty of Medicine at Foca (Bosnia and Herzegowina); Orescanin-Dusic, Zorana [University of Belgrade, Department for Physiology, Institute for Biological Research ' Sinisa Stankovic' (IBISS) (Serbia); Rakocevic, Zlatko [University of Belgrade, Institute for Nuclear Sciences ' Vinca' (Serbia); Spasic, Mihajlo B.; Blagojevic, Dusko [University of Belgrade, Department for Physiology, Institute for Biological Research ' Sinisa Stankovic' (IBISS) (Serbia)

    2013-05-15

    Dimethyl sulfoxide (DMSO) is a widely used solvent and cryoprotectant that can cause impaired blood flow, reduction in intracranial pressure, tissue edema, inflammatory reactions, inhibition of vascular smooth muscle cell migration and proliferation, processes which can lead to atherosclerosis of the coronary, peripheral and cerebral circulation. Although the adverse effects are rare when DMSO is administered in clinically established concentrations, there is no safe antagonist for an overdose. In this work, we treated isolated spontaneous and calcium-induced contractile active rat uteri (Wistar, virgo intacta), with DMSO and fullerenol C{sub 60}(OH){sub 24} nanoparticle (FNP) in DMSO. FNP is a water-soluble derivative of fullerene C{sub 60}. Its size is a 1.1 nm in diameter and is a very promising candidate for a drug carrier in nanomedicine. FNP also displays free radical scavenging activity. DMSO decreased both spontaneous and calcium-induced contractions. In contrast, FNP only decreased spontaneous contraction. FNP decreased copper-zinc superoxide dismutase activity and prevented the DMSO-induced increase in glutathione reductase activity. Atomic force microscopy detected that FNP aggregated with calcium ions. Our results indicate that FNP has properties that make it a good candidate to be a modulator of DMSO activity which could minimize side effects of the latter.

  19. Effects of CO/sub 2/ enrichment and temperature on growth in two C/sub 4/ weeds, Echinochloa crus-galli and Eleusine indica

    Energy Technology Data Exchange (ETDEWEB)

    Potvin, C.; Strain, B.R.

    1985-01-01

    Mathematical growth analyses were carried out on two C/sub 4/ grasses, Echinochloa crus-galli and Eleusine indica, to test the influence of CO/sub 2/ enrichment and temperature on growth. Echinochloa populations from Quebec, North Carolina, and Mississippi and a single population of Eleusine from Mississippi were grown for 48 days at two CO/sub 2/ concentrations (350 and 675 ..mu..L/center dot/L/sup /minus/1/) and three temperature regimes (28:22, 24:18, and 21: 15/degree/C). CO/sub 2/ enrichment generated an increased root dry weight and induced an earlier development of inflorescences. Net assimilation rate, the only other parameter to respond to CO/sub 2/ enrichment, was higher for plants grown at high CO/sub 2/ concentration during the first harvest interval. Biomass partitioning was affected by temperature. Root dry weight was greater in plants grown at 21:15/degree/C while more leaf area was produced in warmer temperature regimes. Only plants from Quebec maintained normal growth rates under the 21:15/degree/C regime, suggesting that northern C/sub 4/ plants are better suited for growth at low temperatures than southern ones. 18 refs., 2 figs., 3 tabs.

  20. Giant plasmon excitation in single and double ionization of C{sub 60} by fast highly charged Si and O ions

    Energy Technology Data Exchange (ETDEWEB)

    Kelkar, A H; Kadhane, U; Misra, D; Tribedi, L C [Tata Institute of Fundamental Research, Colaba, Mumbai-5 (India)

    2007-09-15

    Se have investigated single and double ionization of C{sub 60} molecule in collisions with 2.33 MeV/u Si{sup q+} (q=6-14) and 3.125 MeV/u O{sup q+} (q=5-8) projectiles. The projectile charge state dependence of the single and double ionization yields of C{sub 60} are then compared to those for an ion-atom collision system using Ne gas as a target. A large difference between the gas and the cluster target behaviour was partially explained in terms of a model based on collective excitation namely the giant dipole plasmon resonance (GDPR). The qualitative agreement between the data and GDPR model prediction for single and double ionization signifies the importance of single and double plasmon excitations in the ionization process. A large deviation of the GDPR model for triple and quadruple ionization from the experimental data imply the importance of the other low impact parameter processes such as evaporation, fragmentation and a possible solid-like dynamical screening.

  1. Simulation of the soft-landing and adsorption of C{sub 60} molecules on a graphite substrate and computation of their scanning-tunnelling-microscopy-like images

    Energy Technology Data Exchange (ETDEWEB)

    Rafii-Tabar, H. [Computational Nano-Science Research Group, Centre for Numerical Modelling and Process Analysis, School of Computing and Mathematical Sciences, University of Greenwich, Greenwich, London (United Kingdom); Jurczyszyn, L.; Stankiewicz, B. [Institute of Experimental Physics, University of Wroclaw, Wroclaw (Poland)

    2000-07-03

    A constant-temperature molecular dynamics (MD) simulation was performed to model the soft-landing and adsorption of C{sub 60} molecules on a graphite substrate with the C{sub 60}s treated as soft molecules and released individually towards the substrate. The intra-molecular and intra-planar covalently bonding interactions were modelled by very accurate many-body potentials, and the non-bonding forces were derived from various pairwise potentials. The simulation extended over 1.6 million time steps covering a significant period of 160 picoseconds. The final alignment of the molecules on the surface agrees closely with that observed in an experiment based on scanning tunnelling microscopy (STM) on the same system, performed at room temperature and under ultrahigh-vacuum (UHV) conditions. Using a tungsten tip in a constant-current mode of imaging, we have also computed the STM-like images of one of the adsorbed molecules using a formulation of the STM tunnelling current based on Keldysh's non-equilibrium Green function formalism. Our aim has been to search for tip-induced states, which were speculated, on the basis of another STM-based experiment, performed in air, to form one of the possible origins of the extra features purported to have been observed in that experiment. We have not obtained any such states. (author)

  2. Influence of impurities on the density of states at the fermi level in the c(6x4)-C{sub 60}/Ag(1 0 0) two-dimensional superstructure

    Energy Technology Data Exchange (ETDEWEB)

    Vobornik, I. E-mail: ivana.vobornik@elettra.trieste.it; Avramova, I.; Giovanelli, L.; Panaccione, G.; Fujii, J.; Vobornik, S.; Cepek, C.; Sancrottti, M.; Rossi, G

    2003-01-01

    A number of recent results indicate that C{sub 60} films can superconduct at considerably high temperatures. The response of a material to impurities can give an information about its superconducting properties when more conventional methods for spotting superconductivity are difficult to apply. While magnetic impurities act as strong Cooper pair breakers in conventional superconductors, nonmagnetic impurities have none or negligible effect. We investigated the influence of magnetic and nonmagnetic impurities on the electronic structure of one monolayer C{sub 60} on Ag(1 0 0). Preliminary results show that the gap persists in the presence of nonmagnetic Au but it is completely suppressed in the presence of magnetic Fe, as expected for a superconductor. This result gives a support for the possible superconducting scenario in one monolayer C{sub 60} on Ag(1 0 0) and certainly requires additional experiments to be performed to assure the superconducting character of the film.

  3. Unraveling the role of support surface hydroxyls and its effect on the selectivity of C{sub 2} species over Rh/γ-Al{sub 2}O{sub 3} catalyst in syngas conversion: A theoretical study

    Energy Technology Data Exchange (ETDEWEB)

    Zhang, Riguang; Duan, Tian; Wang, Baojun, E-mail: wangbaojun@tyut.edu.cn; Ling, Lixia

    2016-08-30

    Highlights: • The selectivity toward CH{sub x} (x = 1–3) depends on γ-Al{sub 2}O{sub 3} support and its surface properties. • Rh/γ-Al{sub 2}O{sub 3} catalyst exhibits the higher selectivity toward CH{sub x} (x = 1,2) formation from syngas. • C{sub 2} species (C{sub 2}H{sub 2},CHCO,CH{sub 2}CHO) are the main products on Rh/γ-Al{sub 2}O{sub 3} catalyst. • γ-Al{sub 2}O{sub 3} surface hydroxyls affect the selectivity of C{sub 2} species over Rh/γ-Al{sub 2}O{sub 3} catalyst. - Abstract: The supported Rh-based catalysts exhibit the excellent catalytic performances for syngas conversion to C{sub 2} species. In this study, all possible elementary steps leading to C{sub 2} species from syngas have been explored to identify the role of support and its surface hydroxyls over Rh/γ-Al{sub 2}O{sub 3} catalyst; Here, the results are obtained using density functional theory (DFT) method. Two models: Rh4 cluster supported on the dry γ-Al{sub 2}O{sub 3}(110) surface, D(Rh4), and on the hydroxylated γ-Al{sub 2}O{sub 3}(110) surface, H(Rh4), have been used to model Rh/γ-Al{sub 2}O{sub 3} catalyst. Our results show that CO prefers to be hydrogenated to CHO, subsequently, starting from CHO species, CH and CH{sub 2} species are the dominate monomers among CH{sub x}(x = 1–3) species rather than CH{sub 3} and CH{sub 3}OH on D(Rh4) and H(Rh4) surfaces, suggesting that γ-Al{sub 2}O{sub 3}-supported Rh catalyst exhibits the high selectivity towards CH{sub x} formation compared to the pure Rh catalyst. On the other hand, D(Rh4) is more favorable for C{sub 2} hydrocarbon (C{sub 2}H{sub 2}) formation, whereas H(Rh4) surface easily produces C{sub 2} hydrocarbon (C{sub 2}H{sub 2}) and C{sub 2} oxygenates (CHCO,CH{sub 2}CHO), indicating that the surface hydroxyls of support can affect the selectivity of C{sub 2} species over Rh/γ-Al{sub 2}O{sub 3} catalyst in syngas conversion. Moreover, compared to the pure Rh(111) surface, Rh/γ-Al{sub 2}O{sub 3} catalyst can achieve the

  4. Parallel detection, quantification, and depth profiling of peptides with dynamic-secondary ion mass spectrometry (D-SIMS) ionized by C{sub 60}{sup +}-Ar{sup +} co-sputtering

    Energy Technology Data Exchange (ETDEWEB)

    Chang, Chi-Jen [Department of Materials Science and Engineering, National Taiwan University, Taipei 106, Taiwan (China); Chang, Hsun-Yun; You, Yun-Wen; Liao, Hua-Yang [Research Center for Applied Sciences, Academia Sinica, Taipei 115, Taiwan (China); Kuo, Yu-Ting; Kao, Wei-Lun; Yen, Guo-Ji; Tsai, Meng-Hung [Department of Materials Science and Engineering, National Taiwan University, Taipei 106, Taiwan (China); Shyue, Jing-Jong, E-mail: shyue@gate.sinica.edu.tw [Department of Materials Science and Engineering, National Taiwan University, Taipei 106, Taiwan (China); Research Center for Applied Sciences, Academia Sinica, Taipei 115, Taiwan (China)

    2012-03-09

    Highlights: Black-Right-Pointing-Pointer Multiple peptides are detected and quantified at the same time without labeling. Black-Right-Pointing-Pointer C{sub 60}{sup +} ion is responsible for generating molecular-specific ions at high mass. Black-Right-Pointing-Pointer The co-sputtering yielded more steady depth profile and more well defined interface. Black-Right-Pointing-Pointer The fluence of auxiliary Ar{sup +} does not affect the quantification curve. Black-Right-Pointing-Pointer The damage from Ar{sup +} is masked by high sputtering yield of C{sub 60}{sup +}. - Abstract: Time-of-flight secondary ion mass spectrometry (ToF-SIMS) using pulsed C{sub 60}{sup +} primary ions is a promising technique for analyzing biological specimens with high surface sensitivities. With molecular secondary ions of high masses, multiple molecules can be identified simultaneously without prior separation or isotope labeling. Previous reports using the C{sub 60}{sup +} primary ion have been based on static-SIMS, which makes depth profiling complicated. Therefore, a dynamic-SIMS technique is reported here. Mixed peptides in the cryoprotectant trehalose were used as a model for evaluating the parameters that lead to the parallel detection and quantification of biomaterials. Trehalose was mixed separately with different concentrations of peptides. The peptide secondary ion intensities (normalized with respect to those of trehalose) were directly proportional to their concentration in the matrix (0.01-2.5 mol%). Quantification curves for each peptide were generated by plotting the percentage of peptides in trehalose versus the normalized SIMS intensities. Using these curves, the parallel detection, identification, and quantification of multiple peptides was achieved. Low energy Ar{sup +} was used to co-sputter and ionize the peptide-doped trehalose sample to suppress the carbon deposition associated with C{sub 60}{sup +} bombardment, which suppressed the ion intensities during the depth

  5. Promoting Ti{sub 4}C{sub 2}S{sub 2} strain induced precipitation during asymmetrical hot rolling to improve r value and advantaged texture in Ti stabilized IF steel

    Energy Technology Data Exchange (ETDEWEB)

    Dong, Futao, E-mail: dongft@sina.com [College of Metallurgy and Energy, Hebei United University, Tangshan 063000 (China); Xue, Fei [College of Electrical Engineering, Hebei United University, Tangshan 063000 (China); Du, Linxiu; Liu, Xianghua [The State Key Laboratory of Rolling and Automation, Northeastern University, Shenyang 110819 (China)

    2015-01-25

    Highlights: • We study Ti{sub 4}C{sub 2}S{sub 2} strain induced precipitation in Ti stabilized IF steel. • The PTT diagram is obtained by plotting 1/A{sub r}–time curves. • Hot rolling at the nose of P{sub s} line effectively promotes Ti{sub 4}C{sub 2}S{sub 2} precipitation. • Annealed sheet with promoted Ti{sub 4}C{sub 2}S{sub 2} exhibits higher r value and stronger γ fiber texture. • Adverse impact of tiny TiC has been significantly mitigated. - Abstract: The kinetic of Ti{sub 4}C{sub 2}S{sub 2} strain induced precipitation in a Ti stabilized IF steel was investigated using two stage interrupted compression test with high true strain (0.5). The PTT (precipitation–time–temperature) diagram was obtained by plotting 1/A{sub r}–time curves. TEM (transmission electron microscopy) observation confirmed that the evolution of Ti{sub 4}C{sub 2}S{sub 2} precipitate in the quenched samples of thermal simulation is in good agreement with the PTT diagram. Hot strips were produced at three different rolling temperatures with high strain and slight shear deformation. It was found that hot rolling at the nose temperature of the P{sub s} line of the PTT diagram can effectively promote the precipitation of Ti{sub 4}C{sub 2}S{sub 2} and retard the precipitation of TiC. Cold rolled and annealed sheets from hot strip containing higher volume fraction of Ti{sub 4}C{sub 2}S{sub 2} exhibited higher r value and stronger γ fiber texture with equal {1 1 1}〈1 1 2〉 and {1 1 1}〈1 1 0〉 components. By contrast, cold rolled and annealed sheets from hot strips containing lower volume fraction of Ti{sub 4}C{sub 2}S{sub 2} represented lower r values and weaker γ fiber texture with significant drops from {1 1 1}〈1 1 2〉 to {1 1 1}〈1 1 0〉 component.

  6. Synthesis and crystal structure of a new homoleptic tetraarylruthenium(IV) complex Ru(2,4,5-Me{sub 3}C{sub 6}H{sub 2}){sub 4}

    Energy Technology Data Exchange (ETDEWEB)

    Wang, Chang-Jiu; Wu, Xiu-Li; Ma, Xiu-Fang; Jia, Ai-Quan; Zhang, Qian-Feng [Anhui Univ. of Technology, Anhui (China). Inst. of Molecular Engineering and Applied Chemistry and Anhui Province Key Lab. of Metallurgy Engineering and Resources Recycling

    2017-08-01

    Treatment of [Ru(acac){sub 3}] (acac-=acetylacetonate) with (2,4,5-Me{sub 3}C{sub 6}H{sub 2})MgBr, followed by column chromatography in air, afforded the homoleptic tetraaryl-ruthenium(IV) complex [Ru(2,4,5-Me{sub 3}C{sub 6}H{sub 2}){sub 4}] (1) in moderate yield. The product was characterized by proton NMR spectroscopy and microanalyses. Its crystal structure has also been established by X-ray crystallography.

  7. Thermodynamic Properties of Magnesium Chloride Hydroxide Hydrate (Mg3Cl(OH)5:4H2O, Phase 5), and Its importance to Nuclear Waste Isolation in Geological Repositories in Salt Formations

    Science.gov (United States)

    Xiong, Y.; Deng, H.; Nemer, M. B.; Johnsen, S.

    2009-12-01

    MgO (bulk, pure MgO corresponding to the mineral periclase) is the only engineered barrier certified by the Environmental Protection Agency for emplacement in the Waste Isolation Pilot Plant (WIPP) in the US, and an Mg(OH)2-based engineered barrier (bulk, pure Mg(OH)2 corresponding to brucite) is to be employed in the Asse repository in Germany. Both the WIPP and the Asse are located in salt formations. The WIPP is a U.S. Department of Energy geological repository being used for the permanent disposal of defense-related transuranic waste (TRU waste). The repository is 655 m below the surface, and is situated in the Salado Formation, a Permian salt bed mainly composed of halite, and of lesser amounts of polyhalite, anhydrite, gypsum, magnesite, clays and quartz. The WIPP Generic Weep Brine (GWB), a Na-Mg-Cl dominated brine, is associated with the Salado Formation. The previous vendor for MgO for the WIPP was Premier Chemicals and the current vendor is Martin Marietta Materials. Experimental studies of both Premier MgO and Martin Marietta MgO with the GWB at SNL indicate the formation of magnesium chloride hydroxide hydrate, Mg3Cl(OH)5:4H2O, termed as phase 5. However, this important phase is lacking in the existing thermodynamic database. In this study, the solubility constant of phase 5 is determined from a series of solubility experiments in MgCl2-NaCl solutions. The solubility constant at 25 oC for the following reaction, Mg3Cl(OH)5:4H2O + 5H+ = 3Mg2+ + 9H2O(l) + Cl- is recommended as 43.21±0.33 (2σ) based on the Specific Interaction Theory (SIT) model for extrapolation to infinite dilution. The log K obtained via the Pitzer equations is identical to the above value within the quoted uncertainty. The Gibbs free energy and enthalpy of formation for phase 5 at 25 oC are derived as -3384±2 (2σ) kJ mol-1 and -3896±6 (2σ) kJ mol-1, respectively. The standard entropy and heat capacity of phase 5 at 25 oC are estimated as 393±20 J mol-1 K-1 and 374±19 J mol-1 K

  8. Interaction of the carbon monoxide-releasing molecule Ru(CO)3Cl(glycinate) (CORM-3) with Salmonella enterica serovar Typhimurium: in situ measurements of carbon monoxide binding by integrating cavity dual-beam spectrophotometry.

    Science.gov (United States)

    Rana, Namrata; McLean, Samantha; Mann, Brian E; Poole, Robert K

    2014-12-01

    Carbon monoxide (CO) is a toxic gas that binds to haems, but also plays critical signalling and cytoprotective roles in mammalian systems; despite problems associated with systemic delivery by inhalation of the gas, it may be employed therapeutically. CO delivered to cells and tissues by CO-releasing molecules (CO-RMs) has beneficial and toxic effects not mimicked by CO gas; CO-RMs are also attractive candidates as novel antimicrobial agents. Salmonella enterica serovar Typhimurium is an enteropathogen causing gastroenteritis in humans. Recent studies have implicated haem oxygenase-1 (HO-1), the protein that catalyses the degradation of haem into biliverdin, free iron and CO, in the host immune response to Salmonella infection. In several studies, CO administration via CO-RMs elicited many of the protective roles of HO-1 induction and so we investigated the effects of a well-characterized water-soluble CO-RM, Ru(CO)3Cl(glycinate) (CORM-3), on Salmonella. CORM-3 exhibits toxic effects at concentrations significantly lower than those reported to cause toxicity to RAW 264.7 macrophages. We demonstrated here, through oxyhaemoglobin assays, that CORM-3 did not release CO spontaneously in phosphate buffer, buffered minimal medium or very rich medium. CORM-3 was, however, accumulated to high levels intracellularly (as shown by inductively coupled plasma MS) and released CO inside cells. Using growing Salmonella cultures without prior concentration, we showed for the first time that sensitive dual-beam integrating cavity absorption spectrophotometry can detect directly the CO released from CORM-3 binding in real-time to haems of the bacterial electron transport chain. The toxic effects of CO-RMs suggested potential applications as adjuvants to antibiotics in antimicrobial therapy. © 2014 The Authors.

  9. Ru(CO)3Cl(Glycinate) (CORM-3): A Carbon Monoxide–Releasing Molecule with Broad-Spectrum Antimicrobial and Photosensitive Activities Against Respiration and Cation Transport in Escherichia coli

    Science.gov (United States)

    Wilson, Jayne Louise; Jesse, Helen E.; Hughes, Bethan; Lund, Victoria; Naylor, Kathryn; Davidge, Kelly S.; Cook, Gregory M.; Mann, Brian E.

    2013-01-01

    Abstract Aims: Carbon monoxide (CO) delivered to cells and tissues by CO-releasing molecules (CO-RMs) has beneficial and toxic effects not mimicked by CO gas. The metal carbonyl Ru(CO)3Cl(glycinate) (CORM-3) is a novel, potent antimicrobial agent. Here, we established its mode of action. Results: CORM-3 inhibits respiration in several bacterial and yeast pathogens. In anoxic Escherichia coli suspensions, CORM-3 first stimulates, then inhibits respiration, but much higher concentrations of CORM-3 than of a classic protonophore are required for stimulation. Proton translocation measurements (H+/O quotients, i.e., H+ extrusion on pulsing anaerobic cells with O2) show that respiratory stimulation cannot be attributed to true “uncoupling,” that is, dissipation of the protonmotive force, or to direct stimulation of oxidase activity. Our data are consistent with CORM-3 facilitating the electrogenic transmembrane movement of K+ (or Na+), causing a stimulation of respiration and H+ pumping to compensate for the transient drop in membrane potential (ΔΨ). The effects on respiration are not mimicked by CO gas or control Ru compounds that do not release CO. Inhibition of respiration and loss of bacterial viability elicited by CORM-3 are reversible by white light, unambiguously identifying heme-containing oxidase(s) as target(s). Innovation: This is the most complete study to date of the antimicrobial action of a CO-RM. Noteworthy are the demonstration of respiratory stimulation, electrogenic ion transport, and photosensitive activity, establishing terminal oxidases and ion transport as primary targets. Conclusion: CORM-3 has multifaceted effects: increased membrane permeability, inhibition of terminal oxidases, and perhaps other unidentified mechanisms underlie its effectiveness in tackling microbial pathogenesis. Antioxid. Redox Signal. 19, 497–509. PMID:23186316

  10. Comparison of the photoluminescence properties of Eu{sup 2+}, Mn{sup 2+} co-doped M{sub 5}(PO{sub 4}){sub 3}Cl (M = Ca, Sr, Ba)

    Energy Technology Data Exchange (ETDEWEB)

    Yang, Fengli [National Engineering Research Center for Rare Earth Materials, General Research Institute for Nonferrous Metals, and Grirem Advanced Materials Co., Ltd., Beijing 100088 (China); State Key Laboratory of Rare Earth Materials and Applications, College of Chemistry and Molecular Engineering, Peking University, Beijing 100871 (China); School of Metallurgy and Chemical Engineering, Jiangxi University of Science and Technology, Ganzhou, Jiangxi 341000 (China); An, Wei [School of Physics, Peking University, Beijing 100871 (China); Wei, Heng-Wei [State Key Laboratory of Rare Earth Materials and Applications, College of Chemistry and Molecular Engineering, Peking University, Beijing 100871 (China); Chen, Guantong [National Engineering Research Center for Rare Earth Materials, General Research Institute for Nonferrous Metals, and Grirem Advanced Materials Co., Ltd., Beijing 100088 (China); Zhuang, Weidong, E-mail: wdzhuang@126.com [National Engineering Research Center for Rare Earth Materials, General Research Institute for Nonferrous Metals, and Grirem Advanced Materials Co., Ltd., Beijing 100088 (China); Jing, Xi-Ping, E-mail: xpjing@pku.edu.cn [State Key Laboratory of Rare Earth Materials and Applications, College of Chemistry and Molecular Engineering, Peking University, Beijing 100871 (China)

    2014-03-25

    Highlights: • Good size match between the doped and host cations narrows the emission band. • Low phonon energy of the hosts enhances the luminescence intensity. • “Inverse bottleneck effect” related to Eu/Mn lifetime mismatch causes quenching. • “Charge transfer process” in the Eu–Mn clusters causes quenching. -- Abstract: Eu{sup 2+} and Mn{sup 2+} singly doped or co-doped M{sub 5}(PO{sub 4}){sub 3}Cl (M = Ca, Sr and Ba) phosphors were synthesized by conventional solid state reactions and characterized by X-ray diffraction (XRD), photoluminescence (PL) spectra, PL decay curves, energy dispersive spectra (EDS) and Raman spectra. The results show that a better size match between the doped cation and the host cation allows a wider solid solution range (e.g. Ca{sup 2+}/Mn{sup 2+}) and a narrower emission band (e.g. Sr{sup 2+}/Eu{sup 2+} and Ca{sup 2+}/Mn{sup 2+}). A lower phonon energy of the host (e.g. the Sr phase) reduces the non-radiation probability and enhances the PL efficiency. The PL performance of the Ba phase is exceptional possibly because of the large size difference between the doped cations and the host cations. The transfer efficiency (η) and the emission quantum efficiency (Q) were analyzed. In the studied phosphors, superficially Eu{sup 2+} efficiently transferred its absorbed energy to Mn{sup 2+} but the Q of the Mn{sup 2+} emission was not as high as expected. Two loss mechanisms are proposed: an “inverse bottleneck effect” and “charge transfer” between Eu{sup 2+} and Mn{sup 2+}.

  11. Ru(CO)3Cl(Glycinate) (CORM-3): a carbon monoxide-releasing molecule with broad-spectrum antimicrobial and photosensitive activities against respiration and cation transport in Escherichia coli.

    Science.gov (United States)

    Wilson, Jayne Louise; Jesse, Helen E; Hughes, Bethan; Lund, Victoria; Naylor, Kathryn; Davidge, Kelly S; Cook, Gregory M; Mann, Brian E; Poole, Robert K

    2013-08-10

    Carbon monoxide (CO) delivered to cells and tissues by CO-releasing molecules (CO-RMs) has beneficial and toxic effects not mimicked by CO gas. The metal carbonyl Ru(CO)3Cl(glycinate) (CORM-3) is a novel, potent antimicrobial agent. Here, we established its mode of action. CORM-3 inhibits respiration in several bacterial and yeast pathogens. In anoxic Escherichia coli suspensions, CORM-3 first stimulates, then inhibits respiration, but much higher concentrations of CORM-3 than of a classic protonophore are required for stimulation. Proton translocation measurements (H(+)/O quotients, i.e., H(+) extrusion on pulsing anaerobic cells with O2) show that respiratory stimulation cannot be attributed to true "uncoupling," that is, dissipation of the protonmotive force, or to direct stimulation of oxidase activity. Our data are consistent with CORM-3 facilitating the electrogenic transmembrane movement of K(+) (or Na(+)), causing a stimulation of respiration and H(+) pumping to compensate for the transient drop in membrane potential (ΔΨ). The effects on respiration are not mimicked by CO gas or control Ru compounds that do not release CO. Inhibition of respiration and loss of bacterial viability elicited by CORM-3 are reversible by white light, unambiguously identifying heme-containing oxidase(s) as target(s). This is the most complete study to date of the antimicrobial action of a CO-RM. Noteworthy are the demonstration of respiratory stimulation, electrogenic ion transport, and photosensitive activity, establishing terminal oxidases and ion transport as primary targets. CORM-3 has multifaceted effects: increased membrane permeability, inhibition of terminal oxidases, and perhaps other unidentified mechanisms underlie its effectiveness in tackling microbial pathogenesis.

  12. Structural phase transition causing anomalous photoluminescence behavior in perovskite (C{sub 6}H{sub 11}NH{sub 3}){sub 2}[PbI{sub 4}

    Energy Technology Data Exchange (ETDEWEB)

    Yangui, A. [Groupe d’Etudes de la Matière Condensée, UMR CNRS 8653-Université de Versailles Saint Quentin En Yvelines, 45 Avenue des Etats-Unis, 78035 Versailles (France); Laboratoire de Physique Appliquée, Faculté des Sciences de Sfax, Route de Soukra km 3.5 BP 1171, 3018 Sfax (Tunisia); Pillet, S. [Laboratoire de Cristallographie, Résonance Magnétique et Modélisations, UMR-CNRS 7036, Institut Jean Barriol, Université de Lorraine, BP 239, 54506 Vandoeuvre-lès-Nancy (France); Mlayah, A. [Centre d’Elaboration de Matériaux et d’Etudes Structurales (CEMES), CNRS UPR 8011-Université de Toulouse, 29 rue Jeanne Marvig 31055, Toulouse, Cedex 4 (France); Lusson, A.; Bouchez, G.; Boukheddaden, K., E-mail: Younes.abid@fss.rnu.tn, E-mail: kbo@physique.uvsq.fr [Groupe d’Etudes de la Matière Condensée, UMR CNRS 8653-Université de Versailles Saint Quentin En Yvelines, 45 Avenue des Etats-Unis, 78035 Versailles (France); Triki, S. [Laboratoire de Chimie, Electrochimie Moléculaires, Chimie Analytique, UMR CNRS 6521-Université de Bretagne Occidentale, BP 809, 29285 Brest (France); Abid, Y., E-mail: Younes.abid@fss.rnu.tn, E-mail: kbo@physique.uvsq.fr [Laboratoire de Physique Appliquée, Faculté des Sciences de Sfax, Route de Soukra km 3.5 BP 1171, 3018 Sfax (Tunisia)

    2015-12-14

    Optical and structural properties of the organic-inorganic hybrid perovskite-type (C{sub 6}H{sub 11}NH{sub 3}){sub 2}[PbI{sub 4}] (abbreviated as C{sub 6}PbI{sub 4}) were investigated using optical absorption, photoluminescence (PL), and x-ray diffraction measurements. Room temperature, optical absorption measurements, performed on spin-coated films of C{sub 6}PbI{sub 4}, revealed two absorption bands at 2.44 and 3.21 eV. Upon 325 nm (3.815 eV) laser irradiation, strong green PL emission peaks were observed at 2.41 eV (P1) and 2.24 eV (P2) and assigned to free and localized excitons, respectively. The exciton binding energy was estimated at 356 meV. At low temperature, two additional emission bands were detected at 2.366 eV (P3) and a large band (LB) at 1.97 eV. The former appeared only below 40 K and the latter emerged below 130 K. The thermal dependence of the PL spectra revealed an abnormal behavior accompanied by singularities in the peak positions and intensities at 40 and 130 K. X-ray diffraction studies performed on powder and single crystals as a function of temperature evidenced significant changes of the interlayer spacing at 50 K and ∼138 K. Around 138 K, a commensurate to incommensurate structural phase transition occurred on cooling. It involves a symmetry breaking leading to a distortion of the PbI{sub 6} octahedron. The resulting incommensurate spatial modulation of the Pb–I distances (and Pb–I–Pb angles) causes a spatial modulation of the band gap, which is at the origin of the emergence of the LB below ∼130 K and the anomalous behavior of the position of P1 below 130 K. The change of the interlayer spacing in the 40-50 K range may in turn be related to the significant decrease of the intensity of P2 and the maximum emission of the LB. These results underline the intricate character of the structural and the PL properties of the hybrid perovskites; understanding such properties should benefit to the design of optoelectronic devices with

  13. Preparative separation of C{sub 19}-diterpenoid alkaloids from Aconitum carmichaelii Debx by pH zone-refining counter-current chromatography

    Energy Technology Data Exchange (ETDEWEB)

    Liu, Dahui [Institute of Medicinal Plants, Yunnan Academy of Agricultural Sciences, Kunming (China); Shu, Xikai; Wang, Xiao; Fang, Lei; Huang, Luqi, E-mail: wxjn1998@126.com [Shandong Analysis and Test Center, Shandong Academy of Sciences, Jinan, Shandong (China); Xi, Xingjun; Zheng, Zhenjia [China National institute of Standardization, Beijing (China)

    2013-11-01

    The technique of pH-zone-refining counter-current chromatography was successfully applied to preparatively separate three C{sub 19}-diterpenoid alkaloids from the crude extracts of Aconitum carmichaelii for the first time using a two-phase solvent system of petroleum ether-ethyl acetate-methanol-water (5:5:1:9, v/v/v/v). Mesaconitine (I), hypaconitine (II), and deoxyaconitine (III) were obtained from 2.5 g of the crude alkaloids in a one-step separation; the yields were 4.16%, 16.96%, and 5.05%, respectively. The purities of compounds I, II, and III were 93.0%, 95%, and 96%, respectively, as determined by HPLC. The chemical structures of the three compounds were identified by electrospray ionization mass spectrometry (ESI-MS) and NMR. (author)

  14. The coloring problem in the solid-state metal boride carbide ScB{sub 2}C{sub 2}. A theoretical analysis

    Energy Technology Data Exchange (ETDEWEB)

    Lassoued, Souheila [Universite de Rennes, Ecole Nationale Superieure de Chimie, UMR 6226 CNRS (France). Inst. des Sciences Chimiques; Universite Kasdi Merbah-Ouargla (Algeria). Faculte des Mathematiques et des Sciences de la Matiere; Boucher, Benoit [Universite de Rennes, Ecole Nationale Superieure de Chimie, UMR 6226 CNRS (France). Inst. des Sciences Chimiques; Max-Planck-Institut fuer Chemische Physik Fester Stoffe, Dresden (Germany); Boutarfaia, Ahmed [Universite Kasdi Merbah-Ouargla (Algeria). Faculte des Mathematiques et des Sciences de la Matiere; Gautier, Regis; Halet, Jean-Francois [Universite de Rennes, Ecole Nationale Superieure de Chimie, UMR 6226 CNRS (France). Inst. des Sciences Chimiques

    2016-08-01

    The electronic properties of the layered ternary metal boride carbide ScB{sub 2}C{sub 2}, the structure of which consists of B/C layers made of fused five- and seven-membered rings alternating with scandium sheets, are analyzed. In particular, the respective positions of the B and C atoms (the so-called coloring problem) are tackled using density functional theory, quantum theory of atoms in molecules, and electron localizability indicator calculations. Results reveal that (i) the most stable coloring minimizes the number of B-B and C-C contacts and maximizes the number of boron atoms in the heptagons, (ii) the compound is metallic in character, and (iii) rather important covalent bonding occurs between the metallic sheets and the boron-carbon network.

  15. Rapid synthesis of graphitic carbon nitride powders by metathesis reaction between CaCN{sub 2} and C{sub 2}Cl{sub 6}

    Energy Technology Data Exchange (ETDEWEB)

    Pang Linlin [Key Laboratory of Liquid Structure and Heredity of Materials, Ministry of Education, Shandong University, Jinan, 250061 (China); Carbon Fiber Engineering Research Center of Shandong Province, Shandong University, Jinan 250061 (China); Bi Jianqiang [Key Laboratory of Liquid Structure and Heredity of Materials, Ministry of Education, Shandong University, Jinan, 250061 (China); Bai Yujun [Key Laboratory of Liquid Structure and Heredity of Materials, Ministry of Education, Shandong University, Jinan, 250061 (China) and Carbon Fiber Engineering Research Center of Shandong Province, Shandong University, Jinan 250061 (China)], E-mail: byj97@126.com; Qi Yongxin [Carbon Fiber Engineering Research Center of Shandong Province, Shandong University, Jinan 250061 (China); Zhu Huiling [Key Laboratory of Liquid Structure and Heredity of Materials, Ministry of Education, Shandong University, Jinan, 250061 (China); Carbon Fiber Engineering Research Center of Shandong Province, Shandong University, Jinan 250061 (China); Wang Chengguo; Wu Jiwei [Carbon Fiber Engineering Research Center of Shandong Province, Shandong University, Jinan 250061 (China); Lu Chengwei [Department of Equipment, Shandong University of Science and Technology, Jinan 250031 (China)

    2008-12-20

    Carbon nitride powders were rapidly synthesized at low temperature via the chemical metathesis reaction between CaCN{sub 2} and C{sub 2}Cl{sub 6}. X-ray diffraction results confirm the formation of crystalline graphitic carbon nitride. Besides the dominant morphology of nanoparticles, flakes, nanorods, hollow and solid spheres can be observed by transmission electron microscopy. The absorption peaks of C-N, C=N and s-triazine rings, as well as the absence of C{identical_to}N peak in the infrared spectra, further verify the formation of graphite-like sp{sup 2}-bonded structure with planar networks. Elemental analysis gives an atomic ratio of N/C around 0.3. X-ray photoelectron spectra exhibit the existence of chemical bonding between C and N.

  16. Phase-field simulation of nucleation and growth of M{sub 23}C{sub 6} carbide and ferromagnetic phases during creep deformation in Type 304 steel

    Energy Technology Data Exchange (ETDEWEB)

    Tsukada, Yuhki, E-mail: tsukada@silky.numse.nagoya-u.ac.j [Department of Materials, Physics and Energy Engineering, Graduate School of Engineering, Nagoya University, Furo-cho, Chikusa-ku, Nagoya 464-8603 (Japan); Shiraki, Atsuhiro; Murata, Yoshinori [Department of Materials, Physics and Energy Engineering, Graduate School of Engineering, Nagoya University, Furo-cho, Chikusa-ku, Nagoya 464-8603 (Japan); Takaya, Shigeru [Japan Atomic Energy Agency, 4002 Narita-cho, O-arai-machi, Higashi-ibaraki-gun, Ibaraki 311-1393 (Japan); Koyama, Toshiyuki [National Institute for Materials Science, 1-2-1 Sengen, Tsukuba, Ibaraki 305-0047 (Japan); Morinaga, Masahiko [Department of Materials, Physics and Energy Engineering, Graduate School of Engineering, Nagoya University, Furo-cho, Chikusa-ku, Nagoya 464-8603 (Japan)

    2010-06-15

    A phase-field method was applied to the simulation of simultaneous nucleation and growth of both M{sub 23}C{sub 6} carbide and ferromagnetic {alpha} phases during the creep process in Type 304 steel. Nucleation events of these product phases were explicitly introduced through a probabilistic Poisson seeding process based on local nucleation rates that were calculated as a function of local concentration. The defect energy of the creep dislocations near the carbides, which increases during creep, was integrated into the nucleation driving force for the {alpha} phase. The simulation used in this study accurately reproduced changes in the amounts of the precipitated phases as a function of creep time. Furthermore, we examine the effect of the dislocation density on precipitation of the {alpha} phase, and show that the phase-field method is useful for examining the stochastic and kinetic phenomenon of phase transformation.

  17. Synthesis of C{sub 60}(OH){sub 18-20} in aqueous alkaline solution under O{sub 2}-atmosphere

    Energy Technology Data Exchange (ETDEWEB)

    Alves, Gustavo Catao; Ladeira, Luiz Orlando; Righi, Ariete; Krambrock, Klaus; Pinheiro, Mauricio Veloso B. [Minas Gerais Univ., Belo Horizonte, MG (Brazil). Dept. de Fisica; Calado, Hallen Daniel; Gil, Rossimiriam Pereira de Freitas [Minas Gerais Univ., Belo Horizonte, MG (Brazil). Dept. de Quimica]. E-mail: gustavo.catao@terra.com.br

    2006-09-15

    In this work we report on an alternative synthesis of water-soluble fullerenes known as fullerols, aiming for biomedical applications. The synthesis is based on a process in which polyethylene glycol (PEG400) is used as phase-transfer catalyst between fullerene/benzene and aqueous NaOH solutions. The polyhydroxylation of the fullerenes occurs in the NaOH solution under a continuous flow of O{sub 2} to enhance the reaction yield. The resulting compound was characterized with infrared spectroscopy, nuclear magnetic resonance, thermo-gravimetric analysis and optical absorption. The formation of C{sub 60}(OH){sub 18-20} in high yields was confirmed. (author)

  18. Matrix isolation and theoretical study of the photochemical reactions of C{sub 2}H{sub 3}Br and 1,2-C{sub 2}H{sub 2}Br{sub 2} with CrO{sub 2}Cl{sub 2}

    Energy Technology Data Exchange (ETDEWEB)

    Lemon, Christine E. [Department of Chemistry, University of Cincinnati, P.O. Box 210172, Cincinnati, OH 45221 (United States); Goldberg, Nicola [Department of Chemistry, University of Cincinnati, P.O. Box 210172, Cincinnati, OH 45221 (United States); Klein-Riffle, Evan T. [Department of Chemistry, University of Cincinnati, P.O. Box 210172, Cincinnati, OH 45221 (United States); Kronberg, Jon K. [Department of Chemistry, University of Cincinnati, P.O. Box 210172, Cincinnati, OH 45221 (United States); Ault, Bruce S. [Department of Chemistry, University of Cincinnati, P.O. Box 210172, Cincinnati, OH 45221 (United States)], E-mail: bruce.ault@uc.edu

    2006-08-01

    The matrix-isolation technique has been combined with infrared spectroscopy and theoretical calculations to characterize the products of the photochemical reactions of C{sub 2}H{sub 3}Br and 1,2-C{sub 2}H{sub 2}Br{sub 2} with CrO{sub 2}Cl{sub 2}. For these systems, oxygen-atom transfer occurred upon visible-near ultraviolet irradiation, yielding bromoacetaldehyde and CrOCl{sub 2} in the former case and bromoacetyl bromide and CrCl{sub 2}O in the latter. For each system, the products were formed in the same matrix cage and strongly interacted to form a distinct molecular complex. No evidence was obtained for the acetyl bromide derivative in the C{sub 2}H{sub 3}Br system, indicating the occurrence of oxygen-atom attack at the less substituted carbon of vinyl bromide, nor was any evidence obtained for the formation of a possible five-membered metallocycle. Two different modes of interaction were explored computationally: {eta}{sup 1} (end-on) to the oxygen atom and {eta}{sup 2} (side-on) to the C=O bond. Theoretical calculations indicated that the {eta}{sup 1} complex of CH{sub 2}BrCHO-CrCl{sub 2}O was 13 kcal mol{sup -1} more stable than the {eta}{sup 2} complex at the B3LYP/6-311++G(d,2p) level of theory. The binding energy of the {eta}{sup 1} complex was found to be 21 kcal mol{sup -1}, compared to 8 kcal mol{sup -1} for the {eta}{sup 2} complex at this level of theory.

  19. Correlation between microstructure and mechanical properties of active brazed C{sub f}/SiC composite joints using Ti-Zr-Be

    Energy Technology Data Exchange (ETDEWEB)

    Fan, Dongyu; Huang, Jihua, E-mail: jhhuang62@sina.com; Sun, Xiaowei; Yang, Jian; Chen, Shuhai; Zhao, Xingke

    2016-06-14

    C{sub f}/SiC composites were successfully active brazed by Ti-Zr-Be filler foil. The microstructure of the brazed joints was investigated by auger electron spectroscopy (AES) and scanning electron microscope (SEM) equipped with energy dispersive spectrometer (EDS). The phase structure was determined by X-ray diffraction (XRD). The mechanical property was measured by mechanical testing machine. The results indicate that the brazed joint consisted of TiC, Ti{sub 3}SiC{sub 2}, ZrC, Be{sub 2}C, Be{sub 17}Ti{sub 2} and Ti-based solid solution (β-Ti). TiC+Ti{sub 3}SiC{sub 2}/ZrC+Ti(Zr)-Si-C+Be{sub 2}C reaction layers were formed near C{sub f}/SiC composite side while the reaction layer of β-Ti+Be{sub 17}Ti{sub 2}+Ti(Zr){sub 3}SiC{sub 2} with a small amount of ZrC, TiSi{sub 2}, Be{sub 2}C particles was formed in the center of the joint. With the increase of the brazing temperature or holding time, the amount of β-Ti compound in the interlayer decreased gradually while the thickness of reaction layer increased gradually. When the brazing temperature was 1000 °C and the holding time was 15 min, the maximum room temperature shear strength of the brazed joint can be achieved, which was 136.63 MPa. The joints with the parameters of 950 °C/30 min, 1000 °C/15 min and 1050 °C/5 min could resist a pressure of 5 MPa at 1200 °C for 5 min.

  20. On the Formation of the C{sub 2}H{sub 6}O Isomers Ethanol (C{sub 2}H{sub 5}OH) and Dimethyl Ether (CH{sub 3}OCH{sub 3}) in Star-forming Regions

    Energy Technology Data Exchange (ETDEWEB)

    Bergantini, Alexandre; Maksyutenko, Pavlo; Kaiser, Ralf I., E-mail: ralfk@hawaii.edu [Department of Chemistry, University of Hawaii at Mānoa, Honolulu, HI 96822 (United States)

    2017-06-01

    The structural isomers ethanol (CH{sub 3}CH{sub 2}OH) and dimethyl ether (CH{sub 3}OCH{sub 3}) were detected in several low-, intermediate-, and high-mass star-forming regions, including Sgr B2, Orion, and W33A, with the relative abundance ratios of ethanol/dimethyl ether varying from about 0.03 to 3.4. Until now, no experimental data regarding the formation mechanisms and branching ratios of these two species in laboratory simulation experiments could be provided. Here, we exploit tunable photoionization reflectron time-of-flight mass spectrometry (PI-ReTOF-MS) to detect and analyze the production of complex organic molecules (COMs) resulting from the exposure of water/methane (H{sub 2}O/CH{sub 4}) ices to energetic electrons. The main goal is to understand the formation mechanisms in star-forming regions of two C{sub 2}H{sub 6}O isomers: ethanol (CH{sub 3}CH{sub 2}OH) and dimethyl ether (CH{sub 3}OCH{sub 3}). The results show that the experimental branching ratios favor the synthesis of ethanol versus dimethyl ether (31 ± 11:1). This finding diverges from the abundances observed toward most star-forming regions, suggesting that production routes on interstellar grains to form dimethyl ether might be missing; alternatively, ethanol can be overproduced in the present simulation experiments, such as via radical–radical recombination pathways involving ethyl and hydroxyl radicals. Finally, the PI-ReTOF-MS data suggest the formation of methylacetylene (C{sub 3}H{sub 4}), ketene (CH{sub 2}CO), propene (C{sub 3}H{sub 6}), vinyl alcohol (CH{sub 2}CHOH), acetaldehyde (CH{sub 3}CHO), and methyl hydroperoxide (CH{sub 3}OOH), in addition to ethane (C{sub 2}H{sub 6}), methanol (CH{sub 3}OH), and CO{sub 2} detected from infrared spectroscopy. The yield of all the confirmed species is also determined.

  1. Synthesis, single-crystal structure determination and Raman spectra of the tricyanomelaminates NaA{sub 5}[C{sub 6}N{sub 9}]{sub 2} . 4 H{sub 2}O (A = Rb, Cs)

    Energy Technology Data Exchange (ETDEWEB)

    Reckeweg, Olaf; DiSalvo, Francis J. [Cornell Univ., Ithaca, NY (United States). Baker Lab.; Schulz, Armin [Max-Planck-Institut fuer Festkoerperforschung, Stuttgart (Germany)

    2016-07-01

    Transparent colorless crystals of NaA{sub 5}[C{sub 6}N{sub 9}]{sub 2} . 4 H{sub 2}O (A = Rb, Cs) were obtained by blending aqueous solutions of Na{sub 3}[C{sub 6}N{sub 9}] and RbF or CsF, respectively, and subsequent evaporation of the water under ambient conditions. Both compounds crystallize in the space group P2{sub 1}/m (no. 11) with the cell parameters a = 815.56(16), b = 1637.7(4) and c = 1036.4(3) pm, and β = 110.738(12) for NaRb{sub 5}[C{sub 6}N{sub 9}]{sub 2} . 4 H{sub 2}O and a = 843.32(6), b = 1708.47(11) and c = 1052.42(7) pm, and β = 112.034(2) for NaCs{sub 5}[C{sub 6}N{sub 9}]{sub 2} . 4 H{sub 2}O, respectively. Raman spectra of the title compounds complement our results.

  2. Chemistry through cocrystals: pressure-induced polymerization of C>2H2·C6H6 to an extended crystalline hydrocarbon

    Energy Technology Data Exchange (ETDEWEB)

    Ward, Matthew D. [Geophysical Laboratory; Carnegie Institution of Washington; Washington; USA; Huang, Haw-Tyng [Department of Materials Science and Engineering; Pennsylvania State University; University Park; USA; Zhu, Li [Geophysical Laboratory; Carnegie Institution of Washington; Washington; USA; Biswas, Arani [Department of Chemistry; Pennsylvania State University; University Park; USA; Popov, Dmitry [High Pressure Collaborative Access Team (HPCAT); Geophysical Laboratory; Carnegie Institution of Washington; Argonne; USA; Badding, John V. [Department of Materials Science and Engineering; Pennsylvania State University; University Park; USA; Department of Chemistry; Strobel, Timothy A. [Geophysical Laboratory; Carnegie Institution of Washington; Washington; USA

    2018-01-01

    The 1 : 1 acetylene–benzene cocrystal, C>2H2·C6H6, was synthesized under pressure in a diamond anvil cell (DAC) and its evolution under pressure was studied with single-crystal X-ray diffraction and Raman spectroscopy.

  3. Chemistry through cocrystals: pressure-induced polymerization of C>2H2·C 6H6 to an extended crystalline hydrocarbon

    Energy Technology Data Exchange (ETDEWEB)

    Ward, Matthew D. [Geophysical Laboratory; Carnegie Institution of Washington; Washington; USA; Huang, Haw-Tyng [Department of Materials Science and Engineering; Pennsylvania State University; University Park; USA; Zhu, Li [Geophysical Laboratory; Carnegie Institution of Washington; Washington; USA; Biswas, Arani [Department of Chemistry; Pennsylvania State University; University Park; USA; Popov, Dmitry [High Pressure Collaborative Access Team (HPCAT); Geophysical Laboratory; Carnegie Institution of Washington; Argonne; USA; Badding, John V. [Department of Materials Science and Engineering; Pennsylvania State University; University Park; USA; Department of Chemistry; Strobel, Timothy A. [Geophysical Laboratory; Carnegie Institution of Washington; Washington; USA

    2018-01-01

    The 1:1 acetylene–benzene cocrystal, C>2H2·C6H6, was synthesized under pressure in a diamond anvil cell (DAC) and its evolution under pressure was studied with single-crystal X-ray diffraction and Raman spectroscopy.

  4. C[sub 10]-O[sub eq]-N-(4-azido-5-[sup 125]iodo salicyloyl)-[beta]-alanyl-[beta] alanyl ryanodine (Az-[beta]AR), a novel photo-affinity ligand for the ryanodine binding site

    Energy Technology Data Exchange (ETDEWEB)

    Bidasee, K.R.; Besch, H.R. Jr.; Kwon, Sangyeol; Emmick, J.T.; Besch, K.T.; Gerzon, Koert; Humerickhouse, R.A. (Indiana Univ., Indianapolis, IN (United States). School of Medicine)

    1994-01-01

    A high affinity, photoactivatable, radio-iodinated ligand for the ryanodine binding site(s) of the sarcoplasmic reticulum calcium-release channel, C[sub 10]-O[sub e]-N-(4-azido-5-[sup 125]iodo salicyloyl)-[beta]-alanyl-[beta]-alanyl ryanodine (Az-[beta]AR), was synthesized at a specific activity of 1400mCi/mmol. (Author).

  5. /sup 13/C, /sup 17/O, and /sup 33/S NMR spectra of alkyl phenyl sulfones C/sub 6/H/sub 5/SO/sub 2/Alk

    Energy Technology Data Exchange (ETDEWEB)

    Bzhezovskii, V.M.; Valeev, R.B.; Kalabin, G.A.; Aliev, I.A.

    1987-06-20

    The /sup 13/C, /sup 17/O, and /sup 33/S NMR spectra of alkyl phenyl sulfones C/sub 6/H/sub 5/SO/sub 2/Alk were obtained. The changes in the screening of the /sup 13/C, /sup 17/O, and /sup 33/S nuclei in these compounds are determined by the effect of the alkyl substituents, which alternates in sign and decreases along the chain of atoms in the order: CH/sub 3/, C/sub 2/H/sub 5/, iso-C/sub 3/H/sub 7/, and tert-C/sub 4/H/sub 9/. In the alkyl phenyl sulfides C/sub 6/H/sub 5/SAlk the additional effect of disruption in the p,..pi.. interaction between the sulfur atom and the benzene ring as a result of conformational changes is superimposed on the screening of the /sup 13/C/sup ortho/ nuclei. For the changes in the screening of the /sup 13/C/sup para/ nuclei in C/sub 6/H/sub 5/SAlk the steric disruption of the p,..pi.. conjugation by the alkyl substituents is determining.

  6. Estudio comparativo de las moléculas isovalentes de interés atmosférico CF3Cl y CF3Br y sus correspondientes halógenos aislados Cl y Br.

    Science.gov (United States)

    Mayor, E.; Velasco, A. M.; Martín, I.; Lavín, C.

    Los estados Rydberg moleculares han suscitado en los últimos años un creciente interés entre los espectroscopistas experimentales, motivado en parte por el desarrollo de nuevas técnicas espectroscópicas capaces de investigar estos estados altamente excitados electrónicamente. Los procesos de fotoabsorción que implican estados Rydberg en los derivados halogenados del metano son de gran importancia, debido a su abundancia en la atmósfera y a sus implicaciones medioambientales. Por ello, la obtención de datos relativos a sus fuerzas de oscilador es de gran interés. En este trabajo se aborda el estudio de dichas propiedades para las moléculas isovalentes CF3Cl y CF3Br. Ambas moléculas presentan idéntica estructura electrónica para el estado fundamental por lo que se espera que sus espectros Rydberg presenten grandes similitudes, en ausencia de perturbaciones. Por ello y dada la escasez de datos relativos a fuerzas de oscilador, hemos establecido la corrección de nuestros resultados en base a las analogías esperadas en las intensidades espectrales correspondientes a transiciones análogas. Por otro lado, Novak y col. [1] han encontrado experimentalmente un marcado carácter atómico en el espectro correspondiente a estas moléculas, siendo muy similar a los de los átomos de Cl y Br. Por ello en el presente trabajo, además de establecer la comparación entre ambas moléculas hemos buscado las similitudes con sus respectivos halógenos. Los cálculos relativos a las especies moleculares se han realizado utilizando la Metodología Molécular de Orbítales de Defecto Cuántico (MQDO) [2], mientras que para el estudio de los átomos de Cl y Br se empleó la versión relativista del método (RQDO) [3].

  7. Kinetic energies of charged fragments resulting from multifragmentation and asymmetric fission of the C{sub 60} molecule in collisions with monocharged ions (2-130 keV)

    Energy Technology Data Exchange (ETDEWEB)

    Rentenier, A; Bordenave-Montesquieu, D; Moretto-Capelle, P; Bordenave-Montesquieu, A [Laboratoire CAR-IRSAMC, UMR 5589 CNRS - Universite Paul Sabatier, 118 Route de Narbonne, 31062 Toulouse Cedex (France)

    2003-04-28

    Multifragmentation and asymmetric fission (AF) of the C{sub 60} molecule induced by H{sup +}, H{sub 2}{sup +}, H{sub 3}{sup +} and He{sup +} ions at medium collision energies (2-130 keV) are considered. Momenta and kinetic energies of C{sub n}{sup +} fragment ions (n = 1- 12) are deduced from an analysis of time-of-flight spectra. In multifragmentation processes, momenta are found to be approximately constant when n > 2, a behaviour which explains that the most probable kinetic energy, as well as the width of the kinetic energy distributions, is found to be inversely proportional to the fragment size n; both momenta and kinetic energies are independent of the velocity and nature of the projectile, and hence of the energy deposit. A specific study of the AF shows that the kinetic energies of C{sub 2}{sup +}, C{sub 4}{sup +} and C{sub 6}{sup +} fragments are also independent of the collision velocity and projectile species; a quantitative agreement is found with values deduced from kinetic energy release measurements by another group in electron impact experiments, and the observed decrease when the mass of the light fragment increases is also reproduced. A quantitative comparison of AF and multifragmentation for the n = 2, 4 and 6 fragment ions shows that kinetic energies in AF exceed that in multifragmentation, a result which explains the oscillations observed when momenta or kinetic energies of fragments are plotted against the n-value. The AF yield is also found to scale with the energy deposit in the collision velocity range extending below the velocity at the maximum of the electronic stopping power; except for protons, it remains negligible with respect to multifragmentation as soon as the total energy deposit exceeds about 100 eV.

  8. Effect of M{sub 3}C on the precipitation behavior of M{sub 23}C{sub 6} phase during early stage of tempering in T91 ferritic steel

    Energy Technology Data Exchange (ETDEWEB)

    Liu, Chenxi; Liu, Yongchang; Zhang, Dantian; Ning, Baoqun; Yan, Zesheng [School of Material Science and Engineering, Tianjin Key Laboratory of Advanced Jointing Technology, Tianjin University, Tianjin (China)

    2011-12-15

    Tempered martensitic structure is the service condition of T91 ferritic steel after adopting the austenitizing followed by tempering. Needle-like M{sub 3}C particles are precipitated during air cooling after austenization, while the precipitation of M{sub 3}C is suppressed during the water cooling. The effect of existence of M{sub 3}C on the precipitation behaviors of M{sub 23}C{sub 6} during the early stage of tempering, as nucleation site, number density and size distribution, was investigated by means of TEM observation. The TEM results indicate that, upon the same tempering time, the size of M{sub 23}C{sub 6} is smaller and its number density is higher in the sample pre-existing M{sub 3}C than in the sample without M{sub 3}C. This can be explained that existence of M{sub 3}C results in more M{sub 23}C{sub 6} precipitates forming inside of grain, where a relatively low self-diffusion coefficient of alloy element leads to M{sub 23}C{sub 6} hardly coarsening. However, with the prolongation of tempering time, this effect becomes weaken. Microhardness results indicate that the existence of M{sub 3}C phase results in the increase of hardness after tempering due to the precipitation of finer and denser M{sub 23}C{sub 6} particles. (Copyright copyright 2011 WILEY-VCH Verlag GmbH and Co. KGaA, Weinheim)

  9. Photodissociation of van der Waals clusters of isoprene with oxygen, C{sub 5}H{sub 8}-O{sub 2}, in the wavelength range 213-277 nm

    Energy Technology Data Exchange (ETDEWEB)

    Vidma, Konstantin V.; Frederix, Pim W. J. M.; Parker, David H. [Institute for Molecules and Materials, Radboud University Nijmegen, Heyendaalseweg 135, 6525 ED Nijmegen (Netherlands); Baklanov, Alexey V. [Institute of Chemical Kinetics and Combustion, Institutskaja Street 3, Novosibirsk 630090 (Russian Federation) and Novosibirsk State University, Pirogova street 2, Novosibirsk 630090 (Russian Federation)

    2012-08-07

    observed channels corresponds to O atoms produced by photodissociation of molecular oxygen in the excited a {sup 1}{Delta}{sub g} and b {sup 1}{Sigma}{sub g}{sup +} singlet states as the precursors. This indicates the formation of singlet oxygen O{sub 2}(a {sup 1}{Delta}{sub g}) and O{sub 2}(b {sup 1}{Sigma}{sub g}{sup +}) after excitation of the C{sub 5}H{sub 8}-O{sub 2} complex. Cooperative excitation of the complex with a simultaneous change of the spin of both partners {sup 1}X-{sup 3}O{sub 2}+h{nu}{yields}{sup 3}X-{sup 1}O{sub 2}{yields}{sup 3}X +{sup 1}O{sub 2} is suggested as a source of singlet oxygen O{sub 2}(a {sup 1}{Delta}{sub g}) and O{sub 2}(b {sup 1}{Sigma}{sub g}{sup +}). This cooperative excitation is in agreement with little or no vibrational excitation of O{sub 2}(a {sup 1}{Delta}{sub g}), produced from the C{sub 5}H{sub 8}-O{sub 2} complex as studied in the current paper as well as from the C{sub 3}H{sub 6}-O{sub 2} and CH{sub 3}I-O{sub 2} complexes reported in our previous paper [Baklanov et al., J. Chem. Phys. 126, 124316 (2007)]. The formation of O{sub 2}(a {sup 1}{Delta}{sub g}) from C{sub 5}H{sub 8}-O{sub 2} was observed at {lambda}{sub pump}= 213-277 nm with the yield going down towards the long wavelength edge of this interval. This spectral profile is interpreted as the red-side wing of the band of a cooperative transition {sup 1}X-{sup 3}O{sub 2}+h{nu}{yields}{sup 3}X(T{sub 2})-{sup 1}O{sub 2}(a {sup 1}{Delta}{sub g}) in the C{sub 5}H{sub 8}-O{sub 2} complex.

  10. VUV and soft x-ray ionization of a plant volatile: Vanillin (C{sub 8}H{sub 8}O{sub 3})

    Energy Technology Data Exchange (ETDEWEB)

    Betancourt, A. Moreno; Moura, C. E. V. de; Rocha, A. B.; Souza, G. G. B. de, E-mail: rafael.bernini@ifrj.edu.br, E-mail: gerson@iq.ufrj.br [Instituto de Química, Universidade Federal do Rio de Janeiro (UFRJ) 21949-900 Rio de Janeiro–RJ (Brazil); Coutinho, L. H. [Instituto de Física, Universidade Federal do Rio de Janeiro (UFRJ) 21941-972 Rio de Janeiro–RJ (Brazil); Bernini, R. B., E-mail: rafael.bernini@ifrj.edu.br, E-mail: gerson@iq.ufrj.br [Instituto Federal de Ciência e Tecnologia do Rio de Janeiro (IFRJ), 25050-100 Duque de Caxias–RJ (Brazil)

    2016-03-21

    Plant volatiles are emitted by plants in response to several forms of stress, including interaction with energetic photons. In the present work, we discuss the interaction of extreme UV and soft X-ray photons with a plant volatile, vanillin. The single and double (multiple) ionization of the vanillin molecule have been studied for the first time using time-of-flight mass spectrometry and VUV and soft X-ray photons (synchrotron radiation, at 12.0 eV, 21.2 eV, 130 eV, 310 eV, 531 eV, and 550 eV). At 12.0 and 21.2 eV, only singly charged species are observed and the parent ion, C{sub 8}H{sub 8}O{sub 3}{sup +}, is the dominant species. Energy differences for some selected fragments were calculated theoretically in this energy region. At 130 eV, direct double and triple ionization of the valence electrons may occur. The fragmentation increases and CHO{sup +} becomes one of the main cations in the mass spectrum. The molecular ion is still the dominant species, but other fragments, such as C{sub 6}H{sub 5}O{sup +}, begin to present similar intensities. At 310 eV, C 1s electrons may be ionized and Auger processes give rise to dissociative doubly ionized cations. Ionization around the O 1s edge has been studied both at the 531 eV resonance and above the ionization edge. Resonant and normal Auger processes play a significant role in each case and a large fragmentation of the molecule is observed at both photon energies, with intense fragments such as CHO{sup +} and CH{sub 3}{sup +} being clearly observed. A near edge X-ray absorption fine structure spectrum of the vanillin molecule was obtained around the O 1s ionization threshold. In addition, the fragmentation of vanillin has also been studied using a fast beam of electrons (800 eV), for the sake of comparison.

  11. Effects of La{sub 2}O{sub 3} on microstructure and wear properties of laser clad {gamma}/Cr{sub 7}C{sub 3}/TiC composite coatings on TiAl intermatallic alloy

    Energy Technology Data Exchange (ETDEWEB)

    Liu Xiubo [Laboratory for Laser Intelligent Manufacturing, Institute of Mechanics, Chinese Academy of Sciences, 15 Beisihuanxi Road, Beijing 100080 (China) and School of Materials and Chemical Engineering, Zhongyuan Institute of Technology, 41 Zhongyuan Western Road, Zhengzhou 450007, Henan Province (China)]. E-mail: liubobo0828@yahoo.com.cn; Yu Rongli [School of Materials Science and Engineering, Beihang University, 37 Xueyuan Road, Beijing 100083 (China)

    2007-02-15

    The effects of La{sub 2}O{sub 3} addition on the microstructure and wear properties of laser clad {gamma}/Cr{sub 7}C{sub 3}/TiC composite coatings on {gamma}-TiAl intermetallic alloy substrates with NiCr-Cr{sub 3}C{sub 2} precursor mixed powders have been investigated by optical microscopy (OM), scanning electron microscopy (SEM), X-ray diffraction (XRD) and energy-dispersive spectrometer (EDS) and block-on-ring wear tests. The responding wear mechanisms are discussed in detail. The results are compared with that for composite coating without La{sub 2}O{sub 3}. The comparison indicates that no evident new crystallographic phases are formed except a rapidly solidified microstructure consisting of the primary hard Cr{sub 7}C{sub 3} and TiC carbides and the {gamma}/Cr{sub 7}C{sub 3} eutectics distributed in the tough {gamma} nickel solid solution matrix. Good finishing coatings can be achieved under a proper amount of La{sub 2}O{sub 3}-addition and a suitable laser processing parameters. The additions of rare-earth oxide La{sub 2}O{sub 3} can refine and purify the microstructure of coatings, relatively decrease the volume fraction of primary blocky Cr{sub 7}C{sub 3} to Cr{sub 7}C{sub 3}/{gamma} eutectics, reduce the dilution of clad material from base alloy and increase the microhardness of the coatings. When the addition of La{sub 2}O{sub 3} is approximately 4 wt.%, the laser clad composite coating possesses the highest hardness and toughness. The composite coating with 4 wt.%La{sub 2}O{sub 3} addition can result the best enhancement of wear resistance of about 30%. However, too less or excessive addition amount of La{sub 2}O{sub 3} have no better influence on wear resistance of the composite coating.

  12. Study of the fragmentation of astrophysical interest molecules (C{sub n}H{sub m}) induced by high velocity collision; Etude de la fragmentation de molecules d'interet astrophysique de type C{sub n}H{sub m} par collision atomique de haute vitesse

    Energy Technology Data Exchange (ETDEWEB)

    Tuna, Th

    2008-07-15

    This work shows the study of atom-molecule collision processes in the high velocity domain (v=4,5 a.u). The molecules concerned by this work are small unsaturated hydrocarbons C{sub 1-4}H and C{sub 3}H{sub 2}. Molecules are accelerated with the Tandem accelerator in Orsay and their fragmentation is analyzed by the 4{pi}, 100% efficient detector, AGAT. Thanks to a shape analysis of the current signal from the silicon detectors in association with the well known grid method, we are able to measure all the fragmentation channels of the incident molecule. These dissociation measurements have been introduced in the modelization of two objects of the interstellar medium in which a lot of hydrocarbon molecules have been observed (TMC1, horse-head nebula). We have extended our branching ratios obtained by high velocity collision to other electronic processes included in the chemical database like photodissociation and dissociative recombination. This procedure is feasible under an assumption of the statistical point of view of the molecular fragmentation. The deviations following our modification are very small in the modelization of TMC1 but significant in the photodissociation region. The first part is dedicated to the description of the experimental setting that has enabled us to study the fragmentation of C{sub n}H{sub m} molecules: the Orsay's Tandem accelerator and the Agat detector. The second part deals with negative ion sources and particularly with the Sahat source that is based on electronic impact and has shown good features for the production of anions and correct stability for its use with accelerators. The third part is dedicated to the experimental results in terms of cross-sections, number of fragments and branching ratios, associated to the various collisional processes. The last part presents an application of our measurement of fragmentation data to astro-chemistry. In this field, the simulation codes of the inter-stellar medium require databases

  13. Effect of substrate thickness on ejection of phenylalanine molecules adsorbed on free-standing graphene bombarded by 10 keV C{sub 60}

    Energy Technology Data Exchange (ETDEWEB)

    Golunski, M. [Institute of Physics, Jagiellonian University, ul. Lojasiewicza 11, 30-348 Krakow (Poland); Verkhoturov, S.V.; Verkhoturov, D.S.; Schweikert, E.A. [Department of Chemistry, Texas A& M University, College Station, TX 77840 (United States); Postawa, Z., E-mail: zbigniew.postawa@uj.edu.pl [Institute of Physics, Jagiellonian University, ul. Lojasiewicza 11, 30-348 Krakow (Poland)

    2017-02-15

    Highlights: • Substrate thickness has a prominent effect on the molecular ejection mechanism. • Collisions with projectile atoms leads to molecular ejection at thin substrates. • Interactions with deforming graphene sheet ejects molecules from thicker substrates. • Probability of fragmentation process decreases with the graphene substrate thickness. - Abstract: Molecular dynamics computer simulations have been employed to investigate the effect of substrate thickness on the ejection mechanism of phenylalanine molecules deposited on free-standing graphene. The system is bombarded from the graphene side by 10 keV C{sub 60} projectiles at normal incidence and the ejected particles are collected both in transmission and reflection directions. It has been found that the ejection mechanism depends on the substrate thickness. At thin substrates mostly organic fragments are ejected by direct collisions between projectile atoms and adsorbed molecules. At thicker substrates interaction between deforming topmost graphene sheet and adsorbed molecules becomes more important. As this process is gentle and directionally correlated, it leads predominantly to ejection of intact molecules. The implications of the results to a novel analytical approach in Secondary Ion Mass Spectrometry based on ultrathin free-standing graphene substrates and a transmission geometry are discussed.

  14. Mechanism of propylene oxidation over bismuth molybdate revealed by transient response method--1. An intermediate in the complete oxidation of C/sub 3/H/sub 6/

    Energy Technology Data Exchange (ETDEWEB)

    Kobayashi, M.; Futaya, R.

    1979-01-01

    An intermediate in the complete oxidation of C/sub 3/H/sub 6/ and its nature were deduced from transient response studies of a flow reactor system with a 1:1 bismuth-molybdenum catalyst at temperatures below ordinary operating temperatures. The formation of a stable surface intermediate with a non-allylic structure resembling that of propylene on every site of the catalyst surface occurred at 310/sup 0/C in the presence of propylene/oxygen or acrolein/oxygen; under oxidative conditions at 310/sup 0/C about eight times more intermediate formed directly from propylene than from adsorbed acrolein. The intermediate reacted with weakly adsorbed oxygen from the gas phase, but not with lattice oxygen, to decompose into CO/sub 2/; in temperature programed desorption studies (2.3/sup 0/C/min) it desorbed as CO/sub 2/ into a stream of helium above 220/sup 0/C (peak at 420/sup 0/C), apparently by reaction with oxygen diffused from the bulk to the surface.

  15. Computer simulations of material ejection during C{sub 60} and Ar{sub m} bombardment of octane and β-carotene

    Energy Technology Data Exchange (ETDEWEB)

    Palka, G.; Kanski, M.; Maciazek, D. [Smoluchowski Institute of Physics, Jagiellonian University, ul. Reymonta 4, 30-059 Krakow (Poland); Garrison, B.J. [Department of Chemistry, 104 Chemistry Building, Penn State University, University Park, PA 16802 (United States); Postawa, Z., E-mail: zbigniew.postawa@uj.edu.pl [Smoluchowski Institute of Physics, Jagiellonian University, ul. Reymonta 4, 30-059 Krakow (Poland)

    2015-06-01

    Molecular dynamics (MD) computer simulations are used to investigate material ejection and fragment formation during keV C{sub 60} and Ar{sub m} (m = 60, 101, 205, 366, 872 and 2953) bombardment of organic solids composed from octane and β-carotene molecules at 0° and 45° impact angle. Both systems are found to sputter efficiently. For the octane system, material removal occurs predominantly by ejection of intact molecules, while fragment emission is a significant ejection channel for β-carotene. A difference in the molecular dimensions is proposed to explain this observation. It has been shown that the dependence of the sputtering yield Y on the primary kinetic energy E and the cluster size n can be expressed in a simplified form if represented in reduced units. A linear and nonlinear dependence of the Y/n on the E/n are identified and the position of the transition point from the linear to nonlinear regions depends on the size of the cluster projectile. The impact angle has a minor influence on the shape of the simplified representation.

  16. LACDIF, a new electron diffraction technique obtained with the LACBED configuration and a C{sub s} corrector: Comparison with electron precession

    Energy Technology Data Exchange (ETDEWEB)

    Morniroli, J.P. [Laboratoire de Metallurgie Physique et Genie des Materiaux, UMR CNRS 8517, USTL and ENSCL, Cite Scientifique, 59655 Villeneuve d' Ascq (France)], E-mail: jean-paul.morniroli@univ-lille1.fr; Houdellier, F.; Roucau, C. [CEMES-CNRS, 29 Rue Jeanne Marvig, BP 94347, 31055 Toulouse Cedex 4 (France); Puiggali, J.; Gesti, S. [Departament d' Enginyeria Quimica, Universitat Politecnica de Catalunya, Av. Diagonal 647, 08028 Barcelona (Spain); Redjaimia, A. [Laboratoire de Science et Genie des Surfaces, UMR CNRS 7570, Ecole des Mines de Nancy, Parc de Saurupt 54042 Nancy (France)

    2008-01-15

    By combining the large-angle convergent-beam electron diffraction (LACBED) configuration together with a microscope equipped with a C{sub s} corrector it is possible to obtain good quality spot patterns in image mode and not in diffraction mode as it is usually the case. These patterns have two main advantages with respect to the conventional selected-area electron diffraction (SAED) or microdiffraction patterns. They display a much larger number of reflections and the diffracted intensity is the integrated intensity. These patterns have strong similarities with the electron precession patterns and they can be used for various applications like the identification of the possible space groups of a crystal from observations of the Laue zones or the ab-initio structure identifications. Since this is a defocused method, another important application concerns the analysis of electron beam-sensitive materials. Successful applications to polymers are given in the present paper to prove the validity of this method with regards to these materials.

  17. A statistical analysis of the lateral displacement of Si atoms in molecular dynamics simulations of successive bombardment with 20-keV C{sub 60} projectiles

    Energy Technology Data Exchange (ETDEWEB)

    Krantzman, K.D., E-mail: krantzmank@cofc.edu [Department of Chemistry and Biochemistry, College of Charleston, Charleston, SC 29424 (United States); Cook, E.L. [Department of Chemistry and Biochemistry, College of Charleston, Charleston, SC 29424 (United States); Wucher, A. [Faculty of Physics, University of Duisburg-Essen, 47048 Duisburg (Germany); Garrison, B.J. [Department of Chemistry, The Pennsylvania State University, University Park, PA 16802 (United States)

    2011-07-15

    An important factor that determines the possible lateral resolution in sputter depth profiling experiments is ion induced lateral displacement of substrate atoms. Molecular dynamics (MD) simulations are performed to model the successive bombardment of Si with 20 keV C{sub 60} at normal incidence. A statistical analysis of the lateral displacement of atoms that originate from the topmost layer is presented and discussed. From these results, it is determined that the motion is isotropic and can be described mathematically by a simple diffusion equation. A 'diffusion coefficient' for lateral displacement is determined to be 3.5 A{sup 2}/impact. This value can be used to calculate the average lateral distance moved as a function of the number of impacts. The maximum distance an atom may move is limited by the time that it remains on the surface before it is sputtered. After 800 impacts, 99% of atoms from the topmost layer have been removed, and the average distance moved by these atoms is predicted to be 100 A. Although the behavior can be described mathematically by the diffusion equation, the behavior of the atoms is different than what is thought of as normal diffusion. Atoms are displaced a large distance due to infrequent large hops.

  18. Synthesis, structure and electronic configuration of [Rh{sub 6}Te{sub 8}(PPh{sub 3}){sub 6}].4C{sub 6}H{sub 6}

    Energy Technology Data Exchange (ETDEWEB)

    Thiele, Guenther; Balmer, Markus [Marburg Univ. (Germany). Fachbereich Chemie; Dehnen, Stefanie [Marburg Univ. (Germany). Fachbereich Chemie and Wissenschaftliches Zentrum fuer Materialwissenschaften

    2016-08-01

    [Rh{sub 6}Te{sub 8}(PPh{sub 3}){sub 6}].4C{sub 6}H{sub 6}, the first compound with a molecular Chevrel-type [Rh{sub 6}Te{sub 8}] cluster core has been synthesized and structurally characterized. By means of quantum chemical calculation, the close relationship of its electronic configuration to that of the lighter homologue has been demonstrated. The different crystal solvent content prevents an isostructural crystallization.

  19. Pseudo Jahn–Teller effect in distortion and restoration of planar configurations of tetra-heterocyclic 1,2-diazetes C{sub 2}N{sub 2}E{sub 4}, E = H, F, Cl, Br

    Energy Technology Data Exchange (ETDEWEB)

    Ilkhani, Ali R. [Institute for Theoretical Chemistry, University of Texas at Austin, Austin, TX 78712 (United States); Department of Chemistry, Yazd Branch, Islamic Azad University, Yazd (Iran, Islamic Republic of); Gorinchoy, Natalia N. [Institute of Chemistry, Academy of Sciences of Moldova, Chisinau, Republic of Moldova (Moldova, Republic of); Bersuker, Isaac B., E-mail: bersuker@cm.utexas.edu [Institute for Theoretical Chemistry, University of Texas at Austin, Austin, TX 78712 (United States); Institute of Chemistry, Academy of Sciences of Moldova, Chisinau, Republic of Moldova (Moldova, Republic of)

    2015-10-16

    Highlights: • The pseudo Jahn–Teller mechanism of puckering of tetracyclic 1,2-diazetes is revealed. • Vibronic constants are extracted from ab initio calculations versus PJTE equations. • Methods of restoring the planar configuration by external perturbations are suggested. - Abstract: The pseudo Jahn–Teller effect (PJTE) is employed to explain the origin of the puckered structures of tetra-heterocyclic 1,2-diazetes, C{sub 2}N{sub 2}E{sub 4}, E = H, F, Cl, Br, and to reveal the conditions of restoration of their planar configuration. The high-symmetry C{sub 2v} planar configuration of all these compounds is unstable with respect to puckering, a{sub 2}-type distortions produced by the PJT coupling between their ground {sup 1}A{sub 1} and excited {sup 1}A{sub 2} electronic states. The PJTE coupling constants are estimated by fitting ab initio calculated energy profiles to the formulas of the vibronic coupling problem (A{sub 1} + A{sub 2}) ⊗ a{sub 2}. The conditions for the restoration of the planar configurations of the C{sub 2}N{sub 2}E{sub 4} cycles were revealed: the PJTE can be quenched by removing the outer two electrons, e.g. by producing a “triple-decker sandwich” structure with two electron acceptors on both sides of the neutral cycle.

  20. X-ray crystal and molecular structure of (eta/sup 5/C/sub 5/H/sub 5/)UCl/sub 3/. 2PPh/sub 3/O thf: trichloro (eta/sup 5/cyclopentadienyl)bis(triphenylphosphine oxide) uranium(IV). thf

    Energy Technology Data Exchange (ETDEWEB)

    Bombieri, G; De Paoli, G [Consiglio Nazionale delle Ricerche, Padua (Italy). Lab. di Chimica e Tecnologia dei Radioelementi; Del Pra, A; Bagnall, K W

    1978-01-01

    Following reports of the preparation of (eta/sup 5/C/sub 5/H/sub 5/)UCl/sub 3/.xL (x = 1, L = dimethoxyethane and x = 2, L = tetrahydrofuran (thf), a series of analogous oxygen-donor complexes were isolated. This paper describes the crystal and molecular structure of one of them, ((eta/sup 5/C/sub 5/H/sub 5/)UCl/sub 3/.2PPh/sub 3/O)thf.

  1. Cooperative use of cytochrome cd{sub 1} nitrite reductase and its redox partner cytochrome c{sub 552} to improve the selectivity of nitrite biosensing

    Energy Technology Data Exchange (ETDEWEB)

    Serra, A.S.; Jorge, S.R.; Silveira, C.M.; Moura, J.J.G. [REQUIMTE - Dept. de Quimica, CQFB, Faculdade de Ciencias e Tecnologia, Universidade Nova de Lisboa, 2829-516 Caparica (Portugal); Jubete, E.; Ochoteco, E.; Cabanero, G.; Grande, H. [CIDETEC - Centro de Tecnologias Electroquimicas, Parque Tecnologico de San Sebastian, Po Miramon, 196, 20009 Donostia - San Sebastian (Spain); Almeida, M.G., E-mail: mga@dq.fct.unl.pt [REQUIMTE - Dept. de Quimica, CQFB, Faculdade de Ciencias e Tecnologia, Universidade Nova de Lisboa, 2829-516 Caparica (Portugal); Escola Superior de Saude Egas Moniz, Monte de Caparica, 2829-511 Caparica (Portugal)

    2011-05-05

    In this work, a novel enzymatic biosensor for determination of nitrites constructed on an electrochemical transducing platform is proposed. The sensor is based on cytochrome-cd{sub 1} (cyt-cd{sub 1}) nitrite reductase from Marinobacter hydrocarbonoclasticus strain 617 as biological recognition element, and its putative physiological redox partner cytochrome-c{sub 552} (cyt-c{sub 552}), as electron mediator. The proteins were co-immobilized using a photopolymerizable polyvinyl alcohol (PVA) derivative, onto carbon paste screen printed electrodes (CPSPEs); the optimal modification conditions were 100 {mu}M cyt-cd{sub 1}/100 {mu}M cyt-c{sub 552} and 50% PVA, after a 48 h polymerization time. Electrochemical characterization of the mediator was carried out by cyclic voltammetry. The one-electron exchange between cyt-c{sub 552} and the working electrode is a quasi-reversible process, without mass transport limitations. The formal potential of the mediator is 254 {+-} 2 mV vs NHE and the intermolecular electron transfer rate constant between cytochromes c{sub 552} and cd{sub 1} is 9.9 x 10{sup 3} M{sup -1} s{sup -1}. The analytical parameters of the biosensor response to nitrite as assessed by amperometric measurements were: linear range from 10 to 200 {mu}M; detection and quantification limits of 7 and 24 {mu}M, respectively; sensitivity of 2.49 {+-} 0.08 A mol{sup -1} cm{sup 2} {mu}M{sup -1}. Catalytic profiles in the presence of possible interfering species were also investigated. The interference from competitive enzymatic reduction of dissolved oxygen could be overcome by tuning the cyclic voltammograms for faster sweep rates.

  2. Multilayer adsorption of C{sub 2}H{sub 4} and CF{sub 4} on graphite: Grand Canonical Monte Carlo simulation

    Energy Technology Data Exchange (ETDEWEB)

    Abdelatif, H., E-mail: habdelatif@usthb.dz; Drir, M., E-mail: mdrir@usthb.dz

    2016-11-10

    Highlights: • Finite number of layers, at saturated pressure, is found for low temperatures. • A layer is represented by a sharp step which is a first order phase transition. • A thin film to thick film transition around the triple point is observed. • Temperatures and relative pressures of layers formation and phase diagrams are given. - Abstract: We study the phase transitions in adsorbed multilayers by Grand Canonical Monte Carlo simulations (GCMC) of the lattice-gas model. The focus will be on ethylene (C{sub 2}H{sub 4}) and tetrafluoromethane (CF{sub 4}) on a homogeneous graphite surface. Earlier simulations of these systems investigated structural properties, dynamical behaviors of adsorbed films and thermodynamic quantities such as isosteric heat. The main purpose of this study is to consider the adsorbed multilayers by the evaluation of the layering behavior, the wetting phenomena and the critical temperatures. The isotherms obtained for temperature from 50 K to 170 K reproduce a number of interesting features observed experimentally: (i) we observe an important number of layers in contrast with previous simulations, (ii) a finite number of layers at saturated pressure for low temperatures are found, (iii) the isotherms present vertical steps typical of layer-by-layer growth, at higher temperatures these distinct layers tend to disappear signifying that the film thickness increases continuously, (iv) a thin film to thick film transition near the triple point temperature is noticed. In addition to this qualitative description, quantitative information are determined including temperatures and relative pressures of layers formation, layer-critical-point temperatures and phase diagrams. Comparing the two systems, ethylene/graphite and tetrafluoromethane/graphite, we observe a qualitatively similar behavior.

  3. Synthesis, structural and electrical properties of [C{sub 2}H{sub 10}N{sub 2}][(SnCl(NCS){sub 2}]{sub 2}

    Energy Technology Data Exchange (ETDEWEB)

    Karoui, Sahel [Laboratoire genie de materiaux et environnement, ENIS, BP.1173,3038- Sfax, Universite de Sfax (Tunisia); Kamoun, Slaheddine, E-mail: slah.kamoun@gmail.com [Laboratoire genie de materiaux et environnement, ENIS, BP.1173,3038- Sfax, Universite de Sfax (Tunisia); Jouini, Amor [Laboratoire de Chimie du Solide, Departement de Chimie, Faculte des Sciences de Monastir, 5019 Monastir (Tunisia)

    2013-01-15

    Synthesis, structural and electrical properties are given for a new organic stannous pseudo halide material. The structure of the [C{sub 2}H{sub 10}N{sub 2}][(SnCl(NCS){sub 2}]{sub 2} reveals that the adjacent Sn(II) centres are bridged by a pair of SCN{sup -} anions to form a 1-D array giving rise to the anionic chains (SnCl(NCS){sub 2}){sub n}{sup n-}. These chains are themselves interconnected by means of N-H Horizontal-Ellipsis Cl(S) hydrogen bonds originating from the organic cation [(NH{sub 3}){sub 2}(CH{sub 2}){sub 2}]{sup 2+}. The AC impedance measurements were performed as a function of both frequency and temperature. The electrical conduction and dielectric relaxation have been studied. The activation energy associated with the electrical relaxation determined from the electric modulus spectra was found close to that of the activation energy obtained for DC conductivity. The conduction mechanisms are attributed to the quantum mechanical tunneling model in phase I and to the proton hopping among hydrogen vacancies in phase II. - Graphical abstract: Atomic coordination in [C2H10N2][SnCl(NCS)2)2]. Highlights: Black-Right-Pointing-Pointer X-ray diffraction analysis shows the 1D network character of the structure. Black-Right-Pointing-Pointer DSC experiments show a phase transition at 336 K. Black-Right-Pointing-Pointer The AC conductivity is interpreted in terms of Jonsher's law. Black-Right-Pointing-Pointer Two conduction mechanisms are proposed for phase I and II.

  4. C{sub 4} plant isotopic composition ({delta}{sup 13}C) evidence for urban CO{sub 2} pollution in the city of Cotonou, Benin (West Africa)

    Energy Technology Data Exchange (ETDEWEB)

    Kelome, Nelly C.; Leveque, Jean; Andreux, Francis; Milloux, Marie-Jeanne [UMR Microbiologie et Geochimie des Sols INRA, Universite de Bourgogne, Centre des Sciences de la Terre, 6 Bd Gabriel, 21000 Dijon (France); Oyede, Lucien-Marc [Departement des Sciences de la Terre, Universite d' Abomey-Calavi, 01 B.P. 526, Cotonou (Benin)

    2006-08-01

    The carbon isotopic composition ({delta}{sup 13}C) of plants can reveal the isotopic carbon content of the atmosphere in which they develop. The {delta}{sup 13}C values of air and plants depend on the amount of atmospheric fossil fuel CO{sub 2}, which is chiefly emitted in urban areas. A new indicator of CO{sub 2} pollution is tested using the {delta}{sup 13}C variation in a C{sub 4} grass: Eleusine indica. A range of about 4%% delta units was observed at different sites in Cotonou, the largest city in the Republic of Benin. The highest {delta}{sup 13}C values, from -12%% to -14%%, were found in low traffic zones; low {delta}{sup 13}C values, from -14%% to -16%%, were found in high traffic zones. The amount of fossil fuel carbon assimilated by plants represented about 20% of the total plant carbon content. An overall decrease in plant {delta}{sup 13}C values was observed over a four-year monitoring period. This decrease was correlated with increasing vehicle traffic. The {delta}{sup 13}C dataset and the corresponding geographical database were used to map and define zones of high and low {sup 13}C-depleted CO{sub 2} emissions in urban and sub-urban areas. The spatial distribution follows dominant wind directions, with the lowest emission zones found in the southwest of Cotonou. High CO{sub 2} emissions occurred in the north, the east and the center, providing evidence of intense anthropogenic activity related to industry and transportation. (author)

  5. C{sub 4} plant isotopic composition ((delta){sup 13}C) evidence for urban CO{sub 2} pollution in the city of Cotonou, Benin (West Africa)

    Energy Technology Data Exchange (ETDEWEB)

    Kelome, Nelly C.; Leveque, Jean; Andreux, Francis; Milloux, Marie-Jeanne [UMR Microbiologie et Geochimie des Sols INRA, Universite de Bourgogne, Centre des Sciences de la Terre, 6 Bd Gabriel, 21000 Dijon (France); Oyede, Lucien-Marc [Departement des Sciences de la Terre, Universite d' Abomey-Calavi, 01 B.P. 526, Cotonou (Benin)

    2006-08-01

    The carbon isotopic composition ((delta){sup 13}C) of plants can reveal the isotopic carbon content of the atmosphere in which they develop. The (delta){sup 13}C values of air and plants depend on the amount of atmospheric fossil fuel CO{sub 2}, which is chiefly emitted in urban areas. A new indicator of CO{sub 2} pollution is tested using the (delta){sup 13}C variation in a C{sub 4} grass: Eleusine indica. A range of about 4%% delta units was observed at different sites in Cotonou, the largest city in the Republic of Benin. The highest (delta){sup 13}C values, from -12%% to -14%%, were found in low traffic zones; low (delta){sup 13}C values, from -14%% to -16%%, were found in high traffic zones. The amount of fossil fuel carbon assimilated by plants represented about 20% of the total plant carbon content. An overall decrease in plant (delta){sup 13}C values was observed over a four-year monitoring period. This decrease was correlated with increasing vehicle traffic. The (delta){sup 13}C dataset and the corresponding geographical database were used to map and define zones of high and low {sup 13}C-depleted CO{sub 2} emissions in urban and sub-urban areas. The spatial distribution follows dominant wind directions, with the lowest emission zones found in the southwest of Cotonou. High CO{sub 2} emissions occurred in the north, the east and the center, providing evidence of intense anthropogenic activity related to industry and transportation. (author)

  6. C{sub 4} plant isotopic composition ({delta} {sup 13}C) evidence for urban CO{sub 2} pollution in the city of Cotonou, Benin (West Africa)

    Energy Technology Data Exchange (ETDEWEB)

    Kelome, Nelly C. [UMR Microbiologie et Geochimie des Sols INRA, Universite de Bourgogne, Centre des Sciences de la Terre, 6 Bd Gabriel, 21000 Dijon (France); Departement des Sciences de la Terre, Universite d' Abomey-Calavi, 01 B.P. 526, Cotonou (Benin); Leveque, Jean [UMR Microbiologie et Geochimie des Sols INRA, Universite de Bourgogne, Centre des Sciences de la Terre, 6 Bd Gabriel, 21000 Dijon (France)]. E-mail: jleveque@ubourgogne.fr; Andreux, Francis [UMR Microbiologie et Geochimie des Sols INRA, Universite de Bourgogne, Centre des Sciences de la Terre, 6 Bd Gabriel, 21000 Dijon (France); Milloux, Marie-Jeanne [UMR Microbiologie et Geochimie des Sols INRA, Universite de Bourgogne, Centre des Sciences de la Terre, 6 Bd Gabriel, 21000 Dijon (France); Oyede, Lucien-Marc [Departement des Sciences de la Terre, Universite d' Abomey-Calavi, 01 B.P. 526, Cotonou (Benin)

    2006-08-01

    The carbon isotopic composition ({delta} {sup 13}C) of plants can reveal the isotopic carbon content of the atmosphere in which they develop. The {delta} {sup 13}C values of air and plants depend on the amount of atmospheric fossil fuel CO{sub 2}, which is chiefly emitted in urban areas. A new indicator of CO{sub 2} pollution is tested using the {delta} {sup 13}C variation in a C{sub 4} grass: Eleusine indica. A range of about 4 per mille delta units was observed at different sites in Cotonou, the largest city in the Republic of Benin. The highest {delta} {sup 13}C values, from - 12 per mille to - 14 per mille , were found in low traffic zones; low {delta} {sup 13}C values, from - 14 per mille to - 16 per mille , were found in high traffic zones. The amount of fossil fuel carbon assimilated by plants represented about 20% of the total plant carbon content. An overall decrease in plant {delta} {sup 13}C values was observed over a four-year monitoring period. This decrease was correlated with increasing vehicle traffic. The {delta} {sup 13}C dataset and the corresponding geographical database were used to map and define zones of high and low {sup 13}C-depleted CO{sub 2} emissions in urban and sub-urban areas. The spatial distribution follows dominant wind directions, with the lowest emission zones found in the southwest of Cotonou. High CO{sub 2} emissions occurred in the north, the east and the center, providing evidence of intense anthropogenic activity related to industry and transportation.

  7. C{sub 18}-attached membrane funnel-based spray ionization mass spectrometry for quantification of anti-diabetic drug from human plasma

    Energy Technology Data Exchange (ETDEWEB)

    Li, Wan [Department of Chemistry, The Chinese University of Hong Kong, Hong Kong Special Administrative Region (Hong Kong); Chen, Xiangfeng, E-mail: xiangfchensdas@163.com [Department of Chemistry, The Chinese University of Hong Kong, Hong Kong Special Administrative Region (Hong Kong); Shandong Analysis and Test Centre, Shandong Academy of Sciences, Jinan, Shandong (China); Wong, Y.-L. Elaine; Hung, Y.-L. Winnie; Wang, Ze; Deng, Liulin [Department of Chemistry, The Chinese University of Hong Kong, Hong Kong Special Administrative Region (Hong Kong); Dominic Chan, T.-W., E-mail: twdchan@cuhk.edu.hk [Department of Chemistry, The Chinese University of Hong Kong, Hong Kong Special Administrative Region (Hong Kong)

    2016-08-24

    In this work, sorbent-attached membrane funnel-based spray ionization mass spectrometry was explored for quantitative analysis of anti-diabetic drugs spiked in human plasma. C{sub 18}-attached membrane funnel was fabricated for in situ extraction and clean-up to alleviate matrix suppression effect in the ionization process. Repaglinide was used as a target analyte of anti-diabetic drugs. Under optimal working conditions, good linearity (R{sup 2} > 0.99) was obtained in the concentration range of 1–100 ng mL{sup −1}. The method detection limit of target drugs spiked in the human plasma was around 0.30 ng mL{sup −1}. Through the application of an isotope-labeled internal standard, the signal fluctuation caused by residual background matrices was largely alleviated and the precision of measurement (RSD) was below 15%. The recovery of repaglinide for 5, 25, and 100 ng mL{sup −1} of spiked human plasma matrixes ranged from 87% to 112%. The developed method was successfully applied to determine repaglinide in plasma volunteers who orally received a dose of drug association. Our results demonstrated that membrane funnel-based spray is a simple and sensitive method for rapid screening analysis of complex biological samples. - Highlights: • Sorbent attached membrane funnel based spray platform was used for drug determination in human plasma. • The matrix suppression effect of human plasma was largely eliminated. • The method was applied to determine repaglinide in plasma volunteers. • Membrane funnel-based spray is promising for analysis of biological samples.

  8. Absolute number density and kinetic analysis of CF, CF{sub 2} and C{sub 2}F{sub 4} molecules in pulsed CF{sub 4}/H{sub 2} rf plasmas

    Energy Technology Data Exchange (ETDEWEB)

    Stepanov, Sergey

    2010-04-26

    Tunable Diode Laser Absorption Spectroscopy in the mid InfraRed spectral range (IR-TDLAS) has been applied to investigate the behaviour of CF, CF{sub 2} and C{sub 2}F{sub 4} species produced in pulsed CF{sub 4}/H{sub 2} capacitively coupled radio frequency plasmas (13.56 MHz CCP). This experimental technique was shown to be suitable for temporally resolved measurements of the absolute number density of the target molecules in the studied fluorocarbon discharges. The temporal resolution of about 20..40 ms typically achieved in the standard data acquisition mode (''stream mode'') was sufficient for the real-time measurements of CF{sub 2} and C{sub 2}F{sub 4}, but not of CF whose kinetics was observed to be much faster. Therefore, a more sophisticated approach (''burst mode'') providing a temporal resolution of 0.94 ms was established and successfully applied to CF density measurements. In order to enable the TDLAS measurements of the target species, preliminary investigations on their spectroscopic data had been carried out. In particular, pure C{sub 2}F{sub 4} has been produced in laboratory by means of vacuum thermal decomposition (pyrolysis) of polytetrafluoroethylene and used as a reference gas. Therefore, an absorption structure consisting of several overlapping C{sub 2}F{sub 4} lines around 1337.11 cm{sup -1} was selected and carefully calibrated, which provided the first absolute measurements of the species by means of the applied experimental technique. The absolute number density traces measured for CF, CF{sub 2} and C{sub 2}F{sub 4} in the studied pulsed plasmas were then analysed, in which two differential balance equations were proposed for each of the species to describe their behaviour during both ''plasma on'' and ''plasma off'' phases. Analytical solutions of the balance equations were used to fit the experimental data and hence to deduce important information on the

  9. Absolute number density and kinetic analysis of CF, CF{sub 2} and C{sub 2}F{sub 4} molecules in pulsed CF{sub 4}/H{sub 2} rf plasmas

    Energy Technology Data Exchange (ETDEWEB)

    Stepanov, Sergey

    2010-04-26

    Tunable Diode Laser Absorption Spectroscopy in the mid InfraRed spectral range (IR-TDLAS) has been applied to investigate the behaviour of CF, CF{sub 2} and C{sub 2}F{sub 4} species produced in pulsed CF{sub 4}/H{sub 2} capacitively coupled radio frequency plasmas (13.56 MHz CCP). This experimental technique was shown to be suitable for temporally resolved measurements of the absolute number density of the target molecules in the studied fluorocarbon discharges. The temporal resolution of about 20..40 ms typically achieved in the standard data acquisition mode (''stream mode'') was sufficient for the real-time measurements of CF{sub 2} and C{sub 2}F{sub 4}, but not of CF whose kinetics was observed to be much faster. Therefore, a more sophisticated approach (''burst mode'') providing a temporal resolution of 0.94 ms was established and successfully applied to CF density measurements. In order to enable the TDLAS measurements of the target species, preliminary investigations on their spectroscopic data had been carried out. In particular, pure C{sub 2}F{sub 4} has been produced in laboratory by means of vacuum thermal decomposition (pyrolysis) of polytetrafluoroethylene and used as a reference gas. Therefore, an absorption structure consisting of several overlapping C{sub 2}F{sub 4} lines around 1337.11 cm{sup -1} was selected and carefully calibrated, which provided the first absolute measurements of the species by means of the applied experimental technique. The absolute number density traces measured for CF, CF{sub 2} and C{sub 2}F{sub 4} in the studied pulsed plasmas were then analysed, in which two differential balance equations were proposed for each of the species to describe their behaviour during both ''plasma on'' and ''plasma off'' phases. Analytical solutions of the balance equations were used to fit the experimental data and hence to deduce important information on the kinetics of the studied molecules. In particular, during the ''plasma off'' phase

  10. Chemical degradation of selected Zn-based corrosion products induced by C{sub 60} cluster, Ar cluster and Ar{sup +} ion sputtering in the focus of X-ray photoelectron spectroscopy (XPS)

    Energy Technology Data Exchange (ETDEWEB)

    Steinberger, R., E-mail: roland.steinberger@jku.at [Christian Doppler Laboratory for Microscopic and Spectroscopic Material Characterization, Center for Surface and Nanoanalytics, Johannes Kepler University Linz, Altenberger Straße 69, 4040 Linz (Austria); Sicking, J., E-mail: jens.sicking@bayer.com [Bayer AG, Engineering & Technology, Applied Physics, Chempark Building E 41, 51368 Leverkusen (Germany); Weise, J., E-mail: juliane.weise@physik.tu-freiberg.de [Institut für Experimentelle Physik, TU Bergakademie Freiberg, Leipziger Straße 23, 09599 Freiberg (Germany); Duchoslav, J., E-mail: jiri.duchoslav@jku.at [Christian Doppler Laboratory for Microscopic and Spectroscopic Material Characterization, Center for Surface and Nanoanalytics, Johannes Kepler University Linz, Altenberger Straße 69, 4040 Linz (Austria); Greunz, T., E-mail: theresia.greunz@jku.at [Christian Doppler Laboratory for Microscopic and Spectroscopic Material Characterization, Center for Surface and Nanoanalytics, Johannes Kepler University Linz, Altenberger Straße 69, 4040 Linz (Austria); Meyer, D.C., E-mail: Dirk-Carl.Meyer@physik.tu-freiberg.de [Institut für Experimentelle Physik, TU Bergakademie Freiberg, Leipziger Straße 23, 09599 Freiberg (Germany); Stifter, D., E-mail: david.stifter@jku.at [Christian Doppler Laboratory for Microscopic and Spectroscopic Material Characterization, Center for Surface and Nanoanalytics, Johannes Kepler University Linz, Altenberger Straße 69, 4040 Linz (Austria)

    2017-05-01

    Highlights: • XPS investigations for various sputter concepts on Zn-based corrosions products. • Direct comparison of induced chemical damage for ion and cluster sputtering. • Azimuthal rotation or heavy projectile bombardment was not found to be beneficial. • Ar cluster etching is rated as unsuitable for surface cleaning or depth profiling. • C{sub 60} and Ar{sup +} are applicable for sputtering when degradation is carefully considered. - Abstract: Monoatomic ion sputtering is a common concept for surface sensitive analysis methods to clean surfaces prior investigation or to obtain information from deeper regions. However, severe damage of the materials – linked to preferential sputtering, ion implantation, atomic mixing and in worst case chemical degradation – can affect the validity of the analysis. Hence, the impact of C{sub 60} cluster etching, furthermore, of Ar{sup +} ion bombardment with and without azimuthal sample rotation and also the application of heavy projectiles (Xe{sup +} ions) was investigated to find a concept, which is less destructive or with less critical influence on the chemical nature of the investigated materials. In this work the focus is set on hydrozincite and zinc oxide, two common corrosion products of Zn-based coatings. As a main point, all the obtained results from (i) Ar{sup +} ion, (ii) Ar cluster, and (iii) C{sub 60} cluster etching on the degradation kinetics of hydrozincite were compared with respect to the reached sputter depth. In addition, the sputter rate of all three methods was experimentally determined for ZnO. In total, fully non-destructive conditions could not be found, but valuable knowledge on the type and rate of degradation, which is essential to choose the most suited sputter concept.

  11. Highly efficient tandem OLED based on C{sub 60}/rubrene: MoO{sub 3} as charge generation layer and LiF/Al as electron injection layer

    Energy Technology Data Exchange (ETDEWEB)

    Liu, Yang [School of Materials Science and Engineering, Tianjin University of Technology, Tianjin 300384 (China); Key Laboratory of Display Materials and Photoelectric Devices, Ministry of Education, Tianjin 300384 (China); Tianjin Key Laboratory of Photoelectric Materials and Devices, Tianjin 300384 (China); College of Science, Tianjin University of Technology, Tianjin 300384 (China); Wu, Xiaoming, E-mail: wxm@tjut.edu.cn [School of Materials Science and Engineering, Tianjin University of Technology, Tianjin 300384 (China); Key Laboratory of Display Materials and Photoelectric Devices, Ministry of Education, Tianjin 300384 (China); Tianjin Key Laboratory of Photoelectric Materials and Devices, Tianjin 300384 (China); Xiao, Zhihui; Gao, Jian; Zhang, Juan; Rui, Hongsong; Lin, Xin; Zhang, Nan; Hua, Yulin [School of Materials Science and Engineering, Tianjin University of Technology, Tianjin 300384 (China); Key Laboratory of Display Materials and Photoelectric Devices, Ministry of Education, Tianjin 300384 (China); Tianjin Key Laboratory of Photoelectric Materials and Devices, Tianjin 300384 (China); Yin, Shougen, E-mail: sgyin@tjut.edu.cn [School of Materials Science and Engineering, Tianjin University of Technology, Tianjin 300384 (China); Key Laboratory of Display Materials and Photoelectric Devices, Ministry of Education, Tianjin 300384 (China); Tianjin Key Laboratory of Photoelectric Materials and Devices, Tianjin 300384 (China)

    2017-08-15

    Highlights: • Highly efficient blue fluorescent tandem OLEDs are fabricated. • The optimal tandem OLED consists of C{sub 60}/rubrene: MoO{sub 3} as a CGL and LiF/Al as an EIL. • Current efficiency and power efficiency of optimal tandem OLED is markedly enhanced. • The turn-on and driving voltages of optimal tandem OLED is obviously reduced. - Abstract: Tandem organic light-emitting diodes (OLEDs) have received much attention in solid-state lighting due to their high current efficiency, long lifetime and excellent stability. The highly efficient blue fluorescent tandem OLEDs based on the charge generation layer (CGL) of C{sub 60}/rubrene: MoO{sub 3} and the electron injection layer (EIL) of LiF/Al were fabricated. The ultra-thin Al layer in EIL was introduced to further increase electron injection from CGL to the emission unit. We found that the maximal current efficiency and power efficiency of optimal tandem device can reach to 43.1 cd/A and 15.1 lm/W, respectively, which are approximately 2.8 and 1.9 times compared with those of single-emissive-unit device. Moreover, compared with the traditional tandem device, the driving voltage of the optimal device is reduced by 6 V, and the turn-on voltage is reduced by 2.4 V. We analyzed the mechanism and characterization of these tandem devices. The effective charge separation and transport of C{sub 60}/rubrene: MoO{sub 3}, and excellent electron injection ability of ultra-thin Al layer are the main factors for the remarkable enhancement in both current efficiency and power efficiency of tandem OLEDs.

  12. Asymmetric fission and evaporation of C{sub 60}{sup r+} (r = 2-4) fullerene ions in ion-C{sub 60} collisions: II. Dependence on collisional processes?

    Energy Technology Data Exchange (ETDEWEB)

    Rentenier, A; Bordenave-Montesquieu, A; Moretto-Capelle, P; Bordenave-Montesquieu, D [LCAR-IRSAMC, UMR 5589 Universite Paul Sabatier-CNRS, 118 rte de Narbonne, 31062 Toulouse Cedex (France)

    2004-06-28

    In this paper, a quantitative comparison of our experimental data for the asymmetrical fission (AF) and neutral evaporation of the C{sub 60} molecule under proton impact (part I) is made with data published by other authors and often obtained in rather different collisional systems. The comparison with multicharged ions for which more quantitative data are available is focused on. It is demonstrated that size distributions of fragments, averaged fragment sizes, branching ratios between AF and evaporation or between AF channels, are common to all the collisional systems. Differences only appear when the comparison includes the undissociated stable fullerene ion signals.

  13. Synthesis, crystal structure, thermal analysis and dielectric properties of [(C{sub 4}H{sub 9}){sub 4}N]{sub 3}Bi{sub 2}Cl{sub 9} compound

    Energy Technology Data Exchange (ETDEWEB)

    Trigui, W., E-mail: walatrigui@yahoo.fr; Oueslati, A.; Chaabane, I.; Hlel, F.

    2015-07-15

    A new organic–inorganic tri-tetrabutylammonium nonachlorobibismuthate(III) compound was prepared. It was found to crystallize in the monoclinic system (P2{sub 1}/n space group) with the following lattice parameters: a=11.32(2) Å, b=22.30(3) Å, c=28.53(2) Å and β=96.52(0)°. The [Bi{sub 2}Cl{sub 9}]{sup 3−} anions are surrounded by six [(C{sub 4}H{sub 9})N]{sup +} cations, forming an octahedral configuration. These octahedra are sharing corners in order to provide the tri-dimensional network cohesion. The differential scanning calorimetry reveals four order-disorder reversible phase transitions located at 214, 238, 434 and 477 K. The Raman and infrared spectra confirm the presence of both cationic [(C{sub 4}H{sub 9})N]{sup +} and anionic [Bi{sub 2}Cl{sub 9}]{sup 3−} parts. The dielectric parameters, real and imaginary dielectric permittivity (ε′ and ε″), and dielectric loss tangent (tg δ), were measured in the frequency range of 209 kHz–5 MHz at different temperatures. The variations of dielectric dispersion (ε') and dielectric absorption (ε″) with frequency show a distribution of relaxation times, which is probably related to the change in the dynamical state of the [(C{sub 4}H{sub 9}){sub 4}N]{sup +} cations and the [Bi{sub 2}Cl{sub 9}]{sup 3−} anions. - Graphical abstract: Projection of the atomic arrangement of the [(C{sub 4}H{sub 9}){sub 4}N]{sub 3}Bi{sub 2}Cl{sub 9} compound along the b axis. - Highlights: • The structure of the (TBA){sub 3}Bi{sub 2}Cl{sub 9} compound was solved and reported. • The cristal belongs to the monoclinic system with P2{sub 1}/n space group. • DSC discloses four order–disorder reversible phases transitions. • The temperature-dependent permittivity ε' and ε″ has been investigated.

  14. Magnetic susceptibility and zone structure of solid solutions in ZrC-NbN and Zrsub(0.5)Nbsub(0.5)Csub(x)Nsub(1-x) systems

    International Nuclear Information System (INIS)

    Gusev, A.I.; Dubrovskaya, L.B.; Shvejkin, G.P.

    1975-01-01

    Face-centered cubic solid solutions in the systems ZrC-NbN and Zrsub(0.5)Nbsub(0.5)Csub(x)Nsub(1-x) arranged to the mutual substitution type have been synthesized. The concentration and temperature dependences of the magnetic susceptibility have been studied. The extremal nature of the concentrational dependences of the magnetic susceptibility and the magnetic susceptibility temperature coefficient in the system ZrC-NbN is determined. The possibility is shown of considering the stoichiometric carbides and nitrides of the transition metals of the same period within the framework of the model of a single zone structure

  15. The O({alpha}{sub s}{sup 3}n{sub f}T{sub F}{sup 2}C{sub A,F}) contributions to the gluonic massive operator matrix elements

    Energy Technology Data Exchange (ETDEWEB)

    Bluemlein, Johannes, E-mail: johannes.bluemlein@desy.de [Deutsches Elektronen-Synchrotron, DESY, Platanenallee 6, D-15738 Zeuthen (Germany); Hasselhuhn, Alexander [Deutsches Elektronen-Synchrotron, DESY, Platanenallee 6, D-15738 Zeuthen (Germany); Klein, Sebastian [Institute for Theoretical Physics E, RWTH Aachen University, D-52056 Aachen (Germany); Schneider, Carsten [Research Institute for Symbolic Computation (RISC), Johannes Kepler University, Altenbergerstrasse 69, A-4040 Linz (Austria)

    2013-01-11

    The O({alpha}{sub s}{sup 3}n{sub f}T{sub F}{sup 2}C{sub A,F}) terms to the massive gluonic operator matrix elements are calculated for general values of the Mellin variable N using a new summation technique. These twist-2 matrix elements occur as transition functions in the variable flavor number scheme at NNLO. The calculation uses sum-representations in generalized hypergeometric series turning into harmonic sums. The analytic continuation to complex values of N is provided.

  16. Theoretical estimates of the anapole magnetizabilities of C{sub 4}H{sub 4}X{sub 2} cyclic molecules for X=O, S, Se, and Te

    Energy Technology Data Exchange (ETDEWEB)

    Pagola, G. I.; Ferraro, M. B. [Departamento de Física, Facultad de Ciencias Exactas y Naturales, and IFIBA, CONICET, Universidad de Buenos Aires, Ciudad Universitaria, Pab. I, (1428) Buenos Aires (Argentina); Provasi, P. F. [Departamento de Física, Northeastern University, Av. Libertad 5500, W3400 AAS, Corrientes (Argentina); Pelloni, S.; Lazzeretti, P., E-mail: lazzeret@unimo.it [Dipartimento di Chimica, Università degli Studi di Modena e Reggio Emilia, via G. Campi 183, 41100 Modena (Italy)

    2014-09-07

    Calculations have been carried out for C{sub 4}H{sub 4}X{sub 2} cyclic molecules, with X=O, S, Se, and Te, characterized by the presence of magnetic-field induced toroidal electron currents and associated orbital anapole moments. The orbital anapole induced by a static nonuniform magnetic field B, with uniform curl C=∇×B, is rationalized via a second-rank anapole magnetizability tensor a{sub αβ}, defined as minus the second derivative of the second-order interaction energy with respect to the components C{sub α} and B{sub β}. The average anapole magnetizability a{sup ¯} equals −χ{sup ¯}, the pseudoscalar obtained by spatial averaging of the dipole-quadrupole magnetizability χ{sub α,βγ}. It has different sign for D and L enantiomeric systems and can therefore be used for chiral discrimination. Therefore, in an isotropic chiral medium, a homogeneous magnetic field induces an electronic anapole A{sub α}, having the same magnitude, but opposite sign, for two enantiomorphs.

  17. Characteristics of SiO{sub 2} etching with a C{sub 4}F{sub 8}/Ar/CHF{sub 3}/O{sub 2} gas mixture in 60-MHz/2-MHz dual-frequency capacitively coupled plasmas

    Energy Technology Data Exchange (ETDEWEB)

    Jeon, M. H.; Kang, S. K.; Park, J. Y.; Yeom, G. Y. [Sungkyunkwan University, Suwon (Korea, Republic of)

    2011-11-15

    Nanoscale SiO{sub 2} contact holes were etched by using C{sub 4}F{sub 8}/CHF{sub 3}/O{sub 2}/Ar gas mixtures in dual frequency capacitively coupled plasmas (DF-CCPs) where a 60-MHz source power was applied to the top electrode while a 2-MHz bias power was applied to the bottom electrode. The initial increase in the CHF{sub 3} gas flow rate at a fixed CHF{sub 3}+O{sub 2} flow rate increased the SiO{sub 2} etch rate as well as SiO{sub 2} etch selectivity over that of the amorphous carbon layer (ACL). When the high-frequency (HF) power was increased both SiO{sub 2} etch rate and the etch selectivity over ACL were increased. For a 300 W/500 W power ratio of 60-MHz HF power/ 2-MHz low-freqeuncy (LF) and a gas mixture of Ar (140 sccm) /C{sub 4}F{sub 8} (30 sccm) /CHF{sub 3} (25 sccm) /O{sub 2} (5 sccm) while maintaining 20 mTorr, an anisotropic etch profile with an SiO{sub 2} etch rate of 3350 A/min and an etch selectivity of higher than 6 over ACL could be obtained.

  18. Electronic structure calculations and optical properties of a new organic-inorganic luminescent perovskite: (C{sub 9}H{sub 19}NH{sub 3}){sub 2}PbI{sub 2}Br{sub 2}

    Energy Technology Data Exchange (ETDEWEB)

    Abid, H., E-mail: haithamlpa@yahoo.fr [Laboratoire de Physique Appliquee, Faculte des sciences, Universite de Sfax (Tunisia); Institut Neel, CNRS-Universite J. Fourier, BP 166, 38042 Grenoble (France); Samet, A.; Dammak, T. [Laboratoire de Physique Appliquee, Faculte des sciences, Universite de Sfax (Tunisia); Mlayah, A. [Centre d' Elaboration de Materiaux et d' Etudes Structurales (CEMES), CNRS-Universite de Toulouse, 29 rue Jeanne Marvig, 31055 Toulouse (France); Hlil, E.K. [Institut Neel, CNRS-Universite J. Fourier, BP 166, 38042 Grenoble (France); Abid, Y. [Laboratoire de Physique Appliquee, Faculte des sciences, Universite de Sfax (Tunisia)

    2011-08-15

    (C{sub 9}H{sub 19}NH{sub 3}){sub 2}PbI{sub 2}Br{sub 2} compound is a new crystal belonging to the large hybrid organic-inorganic perovskites compounds family. Optical properties are investigated by optical absorption UV-visible and photoluminescence (PL) techniques. Bands to band absorption peak at 2.44 eV as well as an extremely strong yellow-green photoluminescence emission at 2.17 eV is observed at room temperature. First principle calculations based on the DFT and FLAPW methods combined with LDA approximation are performed as well. Density of state close to the gap is presented and discussed in terms of optical absorption and photoluminescence experimental results. The perfect agreement between experimental data and electronic structure calculations is highlighted. - Highlights: > (C{sub 9}H{sub 19}NH{sub 3}){sub 2}PbI{sub 2}Br{sub 2} compound is a new crystal with strong yellow-green PL emission at 2.17 eV. > Calculations based on DFT and FLAPW method combined with LDA approximation are performed. > Gap, optical transitions and exciton presence were predicted from density of states. > Agreement between experimental data and electronic structure calculations.

  19. Pathways for the reaction of the butadiene radical cation, [C{sub 4}H{sub 6}]{sup {sm{underscore}bullet}+}, with ethylene

    Energy Technology Data Exchange (ETDEWEB)

    Hofmann, M.; Schaefer, H.F. III

    1999-11-04

    The Diels-Alder (DA) reaction, a [4+2] cycloaddition used to build six membered rings, is one of the most valuable cycloadditions in organic chemistry. In cases where the ene does not add to the diene (even with the help of Lewis acids which may reduce the electron density of one reactant by complexation) one electron oxidation (by an oxidizing agent or by photoinduced electron transfer (PET)) may accelerate the reaction. Reaction pathways for the addition of ethylene, 1, to butadiene radical cation, 2, involving H-shifts have been investigated at the coupled cluster UCCSD(T)/DZP//UMP2(fc)/DZP + ZPE level of theory. Activation energies are relatively low for [1,2]- (10.0 kcal mol{sup {minus}1}, TS-4/20) and [1,5]-hydrogen shifts (7.7 kcal mol{sup {minus}1}, TS-4/26) but are relatively high for [1,4]-(33.8 kcal mol{sup {minus}1}, TS-4/14) and [1,3]-H shifts (e.g., 42.2 kcal mol{sup {minus}1}, TS-12/13; 57.2 kcal mol{sup {minus}1}, TS-16/21). Several rearrangement reactions have been found to occur below the energy limit of separated 1 + 2. The cyclopentenyl cation, [C{sub 5}{sub 7}]{sup +}, 18, experimentally observed as reaction product of the butadiene radical cation, 2, and ethylene, 1, in the gas phase may origin from various reaction pathways. The following reaction sequence has been identified as the lowest in energy path from 1 + 2 to 18 with all relative energies ({Delta}E{degree}) of transition structures below that of 1 + 2: (a) ethylene adds to the butadiene radical cation to form an open-chain distonic intermediate, that undergoes a [1,5]-H shift to the 1,4-hexadiene radical cation; (b) intramolecular [2+1] cycloaddition to methyl-cyclopenta-1,3-diyl intermediates, which can interconvert through a bicyclo[2.1.0]pentane radical cation; (c) [1,2]-H shift to the 3-methyl cyclopentene radical cation; (d) methyl radical loss to give cyclopenten-3-yl cation. Along this reaction pathway, {Delta}H{sup 298} is below that of 1 + 2; max. ({Delta}G{sup 298} by

  20. Evaluation of the CR{sub 3}C{sub 2}(NICR) coating deposited on S4400 with the HVOF process for PEM fuel flow plates; Evaluacion del recubrimiento CR{sub 3}C{sub 2}(NICR) depositado sobre S4400 por el proceso HVOF para placas de flujo de celdas de combustible PEM

    Energy Technology Data Exchange (ETDEWEB)

    Rendon Belmonte, M.; Perez Quiroz, J.T. [Instituto Mexicano del Transporte, Queretaro, Queretaro (Mexico)]. E-mail: marielarb17@hotmail.com; Porcayo Calderon, J. [Instituto de Investigaciones Electricas, Cuernavaca, Morelos (Mexico); Orozco, G. [Centro de Investigacion y Desarrollo Tecnologico en Electroquimica S. C., Queretaro, Queretaro (Mexico)

    2009-09-15

    This research studied the behavior of Cr{sub 3}C{sub 2}(NiCr) coating deposited on S4400 with the HVOF (High Velocity Oxygen-Fuel) thermal projection process. Coating was applied after the surface of the plate was prepared with ceramic granulated metal burst according to norm NACE No. 1/ SSPC-SP 5 and cleaned with acetone. The electrolyte used was an H{sub 2}SO{sub 4} 0,5 M + 2 ppm F{sup -} solution at ambient temperature. Mercury sulfate (Hg{sub 2}SO{sub 4}) electrode was used as the reference electrode and the counter electrode used was a graphite bar. To study the electrochemical behavior, polarization curves were generated with a sweep speed of 0.15 mV/s, according to norms ASTM G5 and ASTM G59. Before testing, the Ecorr was measured with a high impedance multimeter (10{sup 6}). The morphological aspect of the coating evaluated was analyzed with SEM (sweep electron microscopy). Based on the obtained icorr values of 1.7*10{sup -4} mA/cm{sup 2} for a period of 576 hours, we can state that this coating meets the criteria for resistance to corrosion required by the DOE (U.S. Department of Energy) for consideration of its use in PEM fuel cell flow plates. [Spanish] En esta investigacion se estudio el comportamiento del recubrimiento Cr{sub 3}C{sub 2}(NiCr), depositado sobre S4400 mediante el proceso de proyeccion termica HVOF (High Velocity Oxygen-Fuel). Previo a la aplicacion del recubrimiento, la placa fue preparada superficialmente mediante rafaga de granalla ceramica de acuerdo con la norma NACE No. 1/ SSPC-SP 5, limpiada con acetona y en esta condicion se procedio a la aplicacion del recubrimiento. El electrolito empleado fue una solucion de H{sub 2}SO{sub 4} 0,5 M + 2 ppm F{sup -} a temperatura ambiente, como electrodo de referencia se empleo un electrodo de sulfato mercuroso (Hg{sub 2}SO{sub 4}) y como contraelectrodo una barra de grafito. Para estudiar el comportamiento electroquimico se realizaron curvas de polarizacion con una velocidad de barrido de 0

  1. Determination of organic phosphorous in oil production waters by ICP-AES and ICP-MS after preconcentration on silica immobilized C{sub 18}; Determinacao de fosforo organico em aguas de producao petrolifera por ICP-AES e ICP-MS apos pre-concentracao em coluna de silica C{sub 18}

    Energy Technology Data Exchange (ETDEWEB)

    Rocha, Anderson Araujo; Miekeley, Norbert; Silveira, Carmem Lucia Porto da [Pontificia Univ. Catolica do Rio de Janeiro, RJ (Brazil). Dept. de Quimica; Bezerra, Maria Carmem Moreira [PETROBRAS, Rio de Janeiro, RJ (Brazil). Centro de Pesquisas

    1998-10-01

    Results on the optimization analytical methods for the determination of phosphorous in phosphino-poly carboxylate (PPCA), used frequently as scale inhibitor during oil production, by ICP-AES and ICP-MS are presented. Due to the complex matrix of production waters (brines) and their high concentration in inorganic phosphorus, the separation of organic phosphorus prior to its determination in necessary. In this work, mini columns of silica immobilized C{sub 18} were used. Optimization of the separation step resulted in the following working conditions: (1) pre washing of the column with methanol (80% v/v); (2) use of a flow rate of 5 m L/min and 10 m L/min, respectively, for the preconditioning step and for percolation of the water sample; (3) final elution of organic phosphorus with 7 m L of buffer of H{sub 3} BO{sub 3}/Na OH (0.05 M, p H 9) with a flow rate of 1 m L/min. Sample detection limits (3{sigma}) for different combinations of nebulizers and spectrometric methods, based on 10 m L water aliquots, are: ICP-AES-Cross flow (47 mg/L) and Ultrasonic (18 {mu}g/L); ICP-M S-Cross flow (1.2 {mu}g/L) and Ultrasonic (0.5 {mu}g/L). Typical recoveries of organic phosphorous are between 90 and 95% and the repeatability of the whole procedure is better than 10%. The developed methodology was applied successfully to samples from the oil-well N A 46, platform PNA 2, Campos basin, Brazil. Assessment of the PPCA inhibitor was possible at lower concentrations than achieved by current analytical methods., resulting in benefits such as reduced cost of chemicals, postponed oil production and lower environmental impacts. (author)

  2. Synthesis, structures, and luminescent properties of sodium rare-earth metal(III) chloride oxotellurates(IV), Na{sub 2}Ln{sub 3}Cl{sub 3}[TeO{sub 3}]{sub 4} (Ln = Sm, Eu, Gd, Tb, Dy, and Ho)

    Energy Technology Data Exchange (ETDEWEB)

    Charkin, Dmitri O.; Dorofeev, Sergey G.; Berdonosov, Peter S.; Dolgikh, Valery A. [Department of Chemistry, Lomonosov Moscow State University (Russian Federation); Zitzer, Sabine; Greiner, Stefan; Schleid, Thomas [Institut fuer Anorganische Chemie, Universitaet Stuttgart (Germany); Olenev, Andrei V. [Department of Chemistry, Lomonosov Moscow State University (Russian Federation); Sine Theta Ltd., Moscow (Russian Federation)

    2017-11-17

    Six sodium rare-earth metal(III) chloride oxotellurates(IV), Na{sub 2}Ln{sub 3}Cl{sub 3}[TeO{sub 3}]{sub 4}, isostructural to Na{sub 2}Y{sub 3}Cl{sub 3}[TeO{sub 3}]{sub 4}, were synthesized by flux techniques and characterized by single-crystal XRD. The compounds crystallize in the monoclinic space group C2/c with lattice constants a = 23.967(1), b = 5.6342(3), c = 16.952(1) Aa, β = 134.456(5) for Ln = Sm, a = 23.932(2), b = 5.6044(5), c = 17.134(1) Aa, β = 135.151(6) for Ln = Eu, a = 23.928(1), b = 5.5928(1), c = 17.1133(8) Aa, β = 135.366(3) for Ln = Gd, a = 23.907(1), b = 5.569(3), c = 16.745(1) Aa, β = 134.205(3) for Ln = Tb, a = 23.870(1), b = 5.547(3), c = 16.665(1) Aa, β = 134.102(3) for Ln = Dy, and a = 23.814(1), b = 5.526(3), c = 16.626(1) Aa, β = 134.016(3) for Ln = Ho and Z = 4. Their crystal structure can be considered as a framework built of intergrowing Ln-O and Na-(O,Cl) slabs with channel walls decorated by tellurium atoms of [TeO{sub 3}]{sup 2-} groups. The luminescent properties of the new compounds due to the Ln{sup 3+} cations are described and discussed. We also discuss the crystal chemistry of various alkali-metal rare-earth metal(III) halide oxochalcogenates(IV). (copyright 2017 WILEY-VCH Verlag GmbH and Co. KGaA, Weinheim)

  3. Theoretical studies of the local structure and electron paramagnetic resonance parameters for tetragonal VO{sup 2+} in C{sub 6}H{sub 7}KO{sub 7}

    Energy Technology Data Exchange (ETDEWEB)

    Zhou, Ping [Chongqing Jiaotong Univ. (China). School of Science; Li, Ling [Sichuan University of Arts and Science, Dazhou (China). Dept. of Maths and Finance-Economics

    2015-07-01

    The optical spectra, electron paramagnetic resonance parameters (i.e., the spin Hamiltonian parameters, including paramagnetic g factors and the hyperfine structure constants A{sub i}) and the local distortion structure for the tetragonal VO{sup 2+} in C{sub 6}H{sub 7}KO{sub 7} are theoretically studied based on the crystal-field theory and three-order perturbation formulas of a 3d{sup 1} centre in tetragonal site. The magnitude of orbital reduction factor, core polarisation constant κ, and local structure parameters are obtained by fitting the calculated optical spectra and electron paramagnetic resonance parameters to the experimental values. The theoretical results are in reasonable agreement with the experimental values.

  4. Disodium terephthalate (Na{sub 2}C{sub 8}H{sub 4}O{sub 4}) as high performance anode material for low-cost room-temperature sodium-ion battery

    Energy Technology Data Exchange (ETDEWEB)

    Zhao, Liang; Hu, Yong-Sheng; Li, Hong; Armand, Michel; Chen, Liquan [Key Laboratory for Renewable Energy, Beijing Key Laboratory for New, Energy Materials and Devices, Beijing National Laboratory for Condensed Matter Physics, Institute of Physics, Chinese Academy of Sciences, Beijing (China); Zhao, Junmei [Key Laboratory of Green Process and Engineering, Institute of Process Engineering, Chinese Academy of Sciences, Beijing (China); Zhou, Zhibin [School of Chemistry and Chemical Engineering, Huazhong University of Science and Technology, Wuhan (China)

    2012-08-15

    In this contribution, a cheap organic material, disodium terephthalate, Na{sub 2}C{sub 8}H{sub 4}O{sub 4}, has been firstly evaluated as a novel anode for room-temperature Na-ion batteries. The material exhibits a high reversible capacity of 250 mAh/g with excellent cycleability. The average Na storage voltage is approximately 0.43 V vs. Na{sup +}/Na. A thin layer of Al{sub 2}O{sub 3} coating on the electrode surface derived from the atomic layer deposition technique is effective in further enhancing Na storage performance. (Copyright copyright 2012 WILEY-VCH Verlag GmbH and Co. KGaA, Weinheim)

  5. Multi-fragmentation of C{sub 60} induced by {sup 4}He{sup 2+} impact (E<60 keV/amu) and investigated by a multi-correlation technique

    Energy Technology Data Exchange (ETDEWEB)

    Rentenier, A.; Moretto-Capelle, P. E-mail: pmc@irsamc.ups-tlse.fr; Bordenave-Montesquieu, D.; Bordenave-Montesquieu, A

    2003-05-01

    In this communication, the C{sub 60} multi-fragmentation induced by {sup 4}He{sup 2+} ion impact in the 20-240 keV energy range, is investigated. Using a multi-stop time-of-flight technique, it becomes possible to measure partial spectra corresponding to the simultaneous emission of 2-5 light charged fragments; small charged fragments are found to be accompanied by the emission of at least another one. The fragment size distribution depends on the collisional energy and the multiplicity of emitted charged fragments. It is more peaked on small sizes when the collision velocity or the multiplicity increases. Corresponding relative cross sections are also measured; processes with emission of 2 and 3 charged fragments are always dominant but their relative weights decrease slowly when the collision energy increases.

  6. A Novel Apoptosis Correlated Molecule: Expression and Characterization of Protein Latcripin-1 from Lentinula edodes C>91–3

    Directory of Open Access Journals (Sweden)

    Min Huang

    2012-05-01

    Full Text Available An apoptosis correlated molecule—protein Latcripin-1 of Lentinula edodes C>91-3—was expressed and characterized in Pichia pastoris GS115. The total RNA was obtained from Lentinula edodes C>91–3. According to the transcriptome, the full-length gene of Latcripin-1 was isolated with 3'-Full Rapid Amplification of cDNA Ends (RACE and 5'-Full RACE methods. The full-length gene was inserted into the secretory expression vector pPIC9K. The protein Latcripin-1 was expressed in Pichia pastoris GS115 and analyzed by Sodium Dodecylsulfonate Polyacrylate Gel Electrophoresis (SDS-PAGE and Western blot. The Western blot showed that the protein was expressed successfully. The biological function of protein Latcripin-1 on A549 cells was studied with flow cytometry and the 3-(4,5-Dimethylthiazol-2-yl-2,5-Diphenyl-tetrazolium Bromide (MTT method. The toxic effect of protein Latcripin-1 was detected with the MTT method by co-culturing the characterized protein with chick embryo fibroblasts. The MTT assay results showed that there was a great difference between protein Latcripin-1 groups and the control group (p < 0.05. There was no toxic effect of the characterized protein on chick embryo fibroblasts. The flow cytometry showed that there was a significant difference between the protein groups of interest and the control group according to apoptosis function (p < 0.05. At the same time, cell ultrastructure observed by transmission electron microscopy supported the results of flow cytometry. The work demonstrates that protein Latcripin-1 can induce apoptosis of human lung cancer cells A549 and brings new insights into and advantages to finding anti-tumor proteins.

  7. Microstructure and wear behavior of {gamma}/Al{sub 4}C{sub 3}/TiC/CaF{sub 2} composite coating on {gamma}-TiAl intermetallic alloy prepared by Nd:YAG laser cladding

    Energy Technology Data Exchange (ETDEWEB)

    Liu Xiubo [School of Mechanical and Electronic Engineering, 178 Ganjiang East Road, Soochow University, Suzhou 215021 (China)], E-mail: liubobo0828@yahoo.com.cn; Shi Shihong [School of Mechanical and Electronic Engineering, 178 Ganjiang East Road, Soochow University, Suzhou 215021 (China); Guo Jian [School of Materials and Chemical Engineering, Zhongyuan Institute of Technology, 41 Zhongyuan West Road, Zhengzhou 450007 (China); Fu Geyan; Wang Mingdi [School of Mechanical and Electronic Engineering, 178 Ganjiang East Road, Soochow University, Suzhou 215021 (China)

    2009-03-15

    As a further step in obtaining high performance elevated temperature self-lubrication anti-wear composite coatings on TiAl alloy, a novel Ni-P electroless plating method was adopted to encapsulate the as-received CaF{sub 2} in the preparation of precursor NiCr-Cr{sub 3}C{sub 2}-CaF{sub 2} mixed powders with an aim to decrease its mass loss and increase its compatibility with the metal matrix during a Nd:YAG laser cladding. The microstructure of the coating was examined using X-ray diffraction (XRD), scanning electron microscope (SEM) and energy dispersive spectroscopy (EDS) and the friction and wear behavior of the composite coatings sliding against the hardened 0.45% C steel ring was evaluated using a block-on-ring wear tester at room temperature. It was found that the coating had a unique microstructure consisting of primary dendrites TiC and block Al{sub 4}C{sub 3} carbides reinforcement as well as fine isolated spherical CaF{sub 2} solid lubrication particles uniformly dispersed in the NiCrAlTi ({gamma}) matrix. The good friction-reducing and anti-wear abilities of the laser clad composite coating was suggested to the Ni-P electroless plating and the attendant reduction of mass loss of CaF{sub 2} and the increasing of it's wettability with the NiCrAlTi ({gamma}) matrix during the laser cladding process.

  8. Mechanical behavior of Fe{sub 75}Mo{sub 5}P{sub 10}C{sub 7.5}B{sub 2.5} bulk-metallic glass under torsional loading

    Energy Technology Data Exchange (ETDEWEB)

    Zhang Xinjian [School of Chemical Engineering and Technology, Tianjin University, 92 Weijin Road, Tianjin 300072 (China); Huang Lu [Department of Materials Science and Engineering, University of Tennessee, TN 37996 (United States); Key Laboratory of Aerospace Materials and Performance (Ministry of Education), School of Materials Science and Engineering, Beijing University of Aeronautics and Astronautics, Beijing 100191 (China); Chen Xu, E-mail: xchen@tju.edu.cn [School of Chemical Engineering and Technology, Tianjin University, 92 Weijin Road, Tianjin 300072 (China); Liaw, Peter K. [Department of Materials Science and Engineering, University of Tennessee, TN 37996 (United States); An Ke [Neutron Scattering Sciences Division, Oak Ridge National Laboratory, TN 37831 (United States); Zhang Tao [Key Laboratory of Aerospace Materials and Performance (Ministry of Education), School of Materials Science and Engineering, Beijing University of Aeronautics and Astronautics, Beijing 100191 (China); Wang Gongyao [Department of Materials Science and Engineering, University of Tennessee, TN 37996 (United States)

    2010-11-15

    Research highlights: {yields} Fe{sub 75}Mo{sub 5}P{sub 10}C{sub 7.5}B{sub 2.5} bulk-metallic glass exhibits a brittle characteristic under torsional loading. {yields} The BMG occurs in a tensile mode failure under torsional loading. {yields} A slight cyclic-hardening behavior was observed in the initial loading cycles during torsional-fatigue tests. {yields} The torsional fatigue-fracture surface consists of three main regions. - Abstract: Pure- and cyclic-torsional studies were conducted on a Fe{sub 75}Mo{sub 5}P{sub 10}C{sub 7.5}B{sub 2.5} (atomic percent, at.%) bulk-metallic glass at room temperature for an understanding of its damage and fracture mechanisms. Under pure-torsional loading, the metallic glass exhibited very little plastic strain before fracture. The fracture initiated along the maximum tensile-stress plane, which is about 45{sup o} to the axial direction. The shear-fracture strength ({approx}510 MPa) is much lower than the compressive-fracture strength ({approx}3280 MPa), which suggests that different deformation mechanisms be present under various loading modes. Instead of an apparent vein-type structure, the fracture morphologies revealed a crack-initiation site, a mirror region, a mist region, and a hackle region. Under cyclic-torsional loading, fatigue cracks initiated from casting defects, and propagate generally along the maximum tensile-stress plane. A slight cyclic-hardening behavior was observed in initial loading steps. The fatigue-fracture surface consists of three main regions: the fatigue crack-initiation, crack-propagation, and final-fast-fracture areas. The striations resulting from the blunting and re-sharpening of the fatigue crack tip were observed in the crack-propagation region. Based on these results, the damage and fracture mechanisms of the metallic glass induced by torsional loadings are elucidated.

  9. Synthesis of methyl 3-O-{alpha}-d-glucopyranosyl-C{sub 6}{sup 14}-{beta}-d-xylopyranoside and methyl 2-O-{alpha}-d-Glucopyranosyl-C{sub 6}{sup 14}-l-noviopyranoside; Synthese de methyl-3-O-alpha-D-glucopyranosyl-C{sup 14}-beta-D-xylophranoside et methyl-2-O-alpha-D-glucopyranosyl-C{sub 6}{sup 14}-L-noviopyranoside; Sintez metil-3-O-{alpha}-D-glyukopiranozila-C{sub 6}{sup 14}-{beta}-D-ksilopiranozid i metil 2-O-{alpha}-D-glyukopiranozil-C{sub 6}{sup 14}-L-noviopiranozid; Sintesis de la metil 3-O-{alpha}-D-glucopiranosil-{sup 14}C{sub 6}-{beta}-D-xilopiranosido y de la metil 2-O-{alpha}-D-glucopiranosil-{sup 14}C{sub 6}-L-noviopiranosido

    Energy Technology Data Exchange (ETDEWEB)

    Barker, S A; Keith, M C; Stacey, M; Stroud, D B.E. [Chemistry Department, University of Birmingham (United Kingdom)

    1962-03-15

    Where difficulty is encountered in the chemical synthesis of a disaccharide glycoside labelled with C{sub 6}{sup 14} specifically in only one of its sugar moieties it is often convenient to resort to a synthesis catalysed by microbial transglycosylases. Two examples of the application of this technique are reported; the syntheses: Maltose-C{sub 12}{sup 14} + Methyl {beta}-d-xylopyranoside Penicillium lilacinum/transglucosylase {yields} Methyl 3-0-{alpha}-d-Glucopyranosyl-C{sub 6}{sup 14}-{beta}-d-xylopyranoside (I) + Glucose-C{sub 6}{sup 14} Maltose-C{sub 12}{sup 14} + Methyl l-noviopyranoside Fusarium moniliforme/transglucosylase Methyl-2-0-{alpha}d-Glucopyranosyl-C{sub 6}{sup 14}-l-noviopyranoside (II) + Glucose-C{sub 6}{sup 14}. In such syntheses, it is predictable that the anomeric character of the glycosidic linkage of the donor disaccharide will be retained in the disaccharide synthezised and that the glycosyl residue transferred will be attached, through its reducing group, to the receptor monosaccharide glycoside. By using either a C{sup 14}-labelled donor disaccharide or a C{sup 14}-labelled receptor glycoside, a disaccharide can be synthesized with only one of its sugar moieties labelled. In the synthesis of II the only hydroxyl group free in the receptor methyl novioside is on C{sub 2} and the transferred glucosyl residue can only be attached here. In the synthesis of I the methyl xyloside has free hydroxyls on C{sub 2}, C{sub 3} and C{sub 4} and the microbial enzyme has been found to transfer the glucosyl residue specifically to the hydroxyl on C{sub 3}. The structures of I and I I have been established by the results of elemental analysis, optical rotation, infrared spectra together with an examination of the products of acid hydrolysis and periodate oxidation. (author) [French] Lorsqu'on se heurte a des difficultes dans la synthese chimique d'un glucoside de disaccharide marque au carbone-14 specifiquement dans un seul des deux sucres qui le

  10. Structural and magnetic properties of Fe{sub 76}P{sub 5}(Si{sub 0.3}B{sub 0.5}C{sub 0.2}){sub 19} amorphous alloy

    Energy Technology Data Exchange (ETDEWEB)

    Lavorato, G.C. [INTECIN (FIUBA-CONICET), Paseo Colon 850, Capital Federal (Argentina); Dipartimento di Chimica IFM and NIS, Universita di Torino, Torino (Italy); Fiore, G. [Dipartimento di Chimica IFM and NIS, Universita di Torino, Torino (Italy); Tiberto, P. [INRIM, Electromagnetism Division, Torino (Italy); Baricco, M. [Dipartimento di Chimica IFM and NIS, Universita di Torino, Torino (Italy); Sirkin, H. [INTECIN (FIUBA-CONICET), Paseo Colon 850, Capital Federal (Argentina); Moya, J.A., E-mail: jmoya.fi.uba@gmail.com [GIM - IESIING, Universidad Catolica de Salta, INTECIN (UBA-CONICET) (Argentina)

    2012-09-25

    Highlights: Black-Right-Pointing-Pointer Fe{sub 76}P{sub 5}(Si{sub 0.3}B{sub 0.5}C{sub 0.2}){sub 19} amorphous alloy in ribbons and 1 mm and 2 mm rod samples. Black-Right-Pointing-Pointer Good glass forming ability with {Delta}T = 50 K and {gamma} = 0.37 and off-eutectic composition. Black-Right-Pointing-Pointer Good soft magnetic properties with magnetization saturation of 1.44 T. Black-Right-Pointing-Pointer Geometrical factors are the primary causes of magnetic losses in frequencies above 10 Hz. - Abstract: Recently, bulk amorphous alloys were produced in the Fe-B-Si-P-C system with high glass forming ability, excellent magnetic properties and the advantage of containing no expensive glass-forming elements, such as Ga, Y, Cr or Nb, having, therefore, a good perspective of commercial applications. In the present work, the Fe{sub 76}P{sub 5}(Si{sub 0.3}B{sub 0.5}C{sub 0.2}){sub 19} amorphous alloy prepared by two quenching techniques has been studied. Amorphous ribbons of about 40 {mu}m thick were obtained by planar-flow casting together with cylinders having 1 and 2 mm diameter produced by copper mold injection casting. All the samples appear fully amorphous after X-ray diffraction analysis. A comprehensive set of thermal data (glass, crystallization, melting and liquidus temperatures) were obtained as well as a description of the melting and solidification processes. Mechanical microhardness tests showed that the samples have a hardness of 9.7 {+-} 0.3 GPa. Good soft-magnetic properties were obtained, including a high magnetization of 1.44 T and a low coercivity (4.5 A/m for ribbons and 7.5 A/m in the case of 1 mm rod samples, both in as-cast state). Thermomagnetic studies showed a Curie temperature around 665 K and the precipitation of new magnetic phases upon temperatures of 1000 K. Furthermore, the frequency dependence of magnetic losses at a fixed peak induction was studied. The results suggest the occurrence of a fine magnetic domain structure in bulk

  11. Preparation and analysis of amorphous carbon films deposited from (C{sub 6}H{sub 12})/Ar/He chemistry for application as the dry etch hard mask in the semiconductor manufacturing process

    Energy Technology Data Exchange (ETDEWEB)

    Lee, Seungmoo [Department of Materials Science and Engineering, Korea University, Seoul, 136-701 (Korea, Republic of); TC Technology Team, Samsung Electronics Co. Ltd., Gyeounggi-Do, 446-711 (Korea, Republic of); Won, Jaihyung; Choi, Jongsik [TC Technology Team, Samsung Electronics Co. Ltd., Gyeounggi-Do, 446-711 (Korea, Republic of); Jang, Samseok [Department of Materials Science and Engineering, Korea University, Seoul, 136-701 (Korea, Republic of); Jee, Yeonhong; Lee, Hyeondeok [TC Technology Team, Samsung Electronics Co. Ltd., Gyeounggi-Do, 446-711 (Korea, Republic of); Byun, Dongjin, E-mail: dbyun@korea.ac.kr [Department of Materials Science and Engineering, Korea University, Seoul, 136-701 (Korea, Republic of)

    2011-08-01

    Amorphous carbon layers (ACL) were deposited on Si (100) wafers by plasma enhanced chemical vapor deposition (PECVD) by using 1-hexene (C{sub 6}H{sub 12}) as a carbon source for dry etch hard mask of semiconductor devices manufacturing process. The deposition characteristics and film properties were investigated by means of ellipsometry, Raman spectroscopy, X-ray photo electron spectroscopy (XPS) and stress analysis. Hardness, Young's modulus, and surface roughness of ACL deposited at 550 deg. C were investigated by using nano-indentation and AFM. The deposition rate was decreased from 5050 A/min to 2160 A/min, and dry etch rate was decreased from 2090 A/min to 1770 A/min, and extinction coefficient was increased from 0.1 to 0.5. Raman analysis revealed a higher shift of the G-peak and a lower shift of the D-peak and the increase of I(D)/I(G) ratio as the deposition temperature was increased from 350 deg. C to 550 deg. C. XPS results of ACL deposited at 550 deg. C revealed a carbon 1s binding energy of 284.4 eV. The compressive film stress was decreased from 2.95 GPa to 1.28 GPa with increasing deposition temperature. The hardness and Young's modulus of ACL deposited at 550 deg. C were 5.8 GPa and 48.7 GPa respectively. The surface roughness RMS of ACL deposited at 550 deg. C was 2.24 A, and that after cleaning in diluted HF solution (H{sub 2}O:HF = 200:1), SC1 (NH{sub 4}OH:H{sub 2}O{sub 2}:H{sub 2}O = 1:4:20) solution, and sulfuric acid solution (H{sub 2}SO{sub 4}:H{sub 2}O{sub 2} = 6:1) was 2.28 A, 2.30 A and 7.34 A, respectively. The removal amount of ACL deposited at 550 deg. C in diluted HF solution, SC1 solution and sulfuric acid solution was 6 A, 36 A and 110 A, respectively. These results demonstrated the viability of ACL deposited by PECVD from C{sub 6}H{sub 12} at 550 deg. C for application as the dry etch hard mask in fabrication of semiconductor devices.

  12. Design and synthesis of a redox-active tc-99m radiopharmaceutical with ferrocenedithiocarboxylate [FcCS=Fe(C{sub 5}H{sub 4}CS{sub 2})(C{sub 5}H{sub 5}){sup -}

    Energy Technology Data Exchange (ETDEWEB)

    Uccelli, Licia; Bolzati, Cristina; Boschi, Alessandra; Duatti, Adriano E-mail: dta@ifeuniv.unife.it; Morin, Christophe; Pasqualini, Roberto; Giganti, Melchiore; Piffanelli, Adriano

    1999-01-01

    The synthesis, at tracer level, of two Tc-99m complexes having the same chemical composition and structure, but differing by one electron in the total electron counting, is reported. These compounds have been prepared by reacting [{sup 99m}TcO{sub 4}]{sup -} with the piperidinium salt of the ligand ferrocenedithiocarboxylate {l_brace}[Fe(II)(C{sub 5}H{sub 4}CS{sub 2})(C{sub 5}H{sub 5})]{sup -}=FcCS{r_brace}, in the presence of N-methyl S-methyldithiocarbazate as donor of N{sup 3-} groups, and triphenylphosphine or SnCl{sub 2} as reducing agents. The formation of the neutral complex [{sup 99m}Tc(N)(FcCS){sub 2}] (compound A) and of the monocationic, mixed-valence complex [{sup 99m}Tc(N)(FcCS) (FcCS*)]{sup +} (compound B) {l_brace}FcCS* [Fe(III)(C{sub 5}H{sub 4}CS{sub 2})(C{sub 5}H{sub 5})]{r_brace} was obtained in high yield. Both complexes comprise a terminal Tc{identical_to}N multiple bond and two FcCS ligands coordinated to the metal center through the two sulfur atoms of the -CS{sub 2} group, but they differ in the oxidation state of one of the two iron atoms of the coordinated FcCS ligands. In complex A, the two Fe atoms are both in the +2 oxidation state, while in B, one Fe atom is in the +2 and the other is in the +3 oxidation state. Thus, B is a mixed-valence Fe(II)-Fe(III) complex. B is easily converted into A by one-electron exchange with various reductants such as triphenylphosphine and excess SnCl{sub 2}. Biodistribution studies in rats showed that complexes A and B are mostly retained in lungs and liver without any significant uptake in organs such as heart and brain.

  13. Stomatal responses to carbon dioxide of isolated epidermis from a C/sub 3/ plant, the Argenteum mutant of Pisum sativum L. , and a crassulacean-acid-metabolism plant Kalanchoe daigremontiana Hamet et Perr

    Energy Technology Data Exchange (ETDEWEB)

    Jewer, P.C.; Neales, T.F.; Incoll, L.D.

    1985-01-01

    The response of stomata in isolated epidermis to the concentration of CO/sub 2/ in the gaseous phase was examined in a C/sub 3/ species, the Argenteum mutant of Pisum sativum, and a crassulacean-acid-metabolism (CAM) species, Kalanchoe daigremontiana. Epidermis from leaves of both species was incubated on buffer solutions in the presence of air containing various volume fractions of CO/sub 2/ (0 to 10,000 x 10/sup -6/). In both species and in the light and in darkness, the effect of CO/sub 2/ was to inhibit stomatal opening, the maximum inhibition of opening occurring in the range 0 to 360 x 10/sup -6/. The inhibition of opening per unit change in concentration was greatest between volume fractions of 0 and 240 x 10/sup -6/. There was little further closure above the volume fraction of 360 x 10/sup -6/, i.e. approximately ambient concentration of CO/sub 2/. Thus, although leaves of CAM species may experience much higher internal concentrations of CO/sub 2/ in the light than those of C/sub 3/ plants, this does not affect the sensitivity of their stomata to CO/sub 2/ concentration or the range over which they respond. Stomatal responses to CO/sub 2/ were similar in both the light and the dark, indicating that effects of CO/sub 2/ on stomata occur via mechanisms which are independent of light. The responses of stomata to CO/sub 2/ in the gaseous phase took place without the treatments changing the pH of the buffered solutions. Thus, it is unlikely that CO/sub 2/ elicited stomatal movement by changing either the pH or the HCO/sub 3//sup -//CO/sub 3//sup 2 -/ equilibria. It is suggested that the concentration of dissolved unhydrated CO/sub 2/ may be the effector of stomatal movement and that its activity is related to its reactivity with amines.

  14. SO 2 Phototriggered Crystalline Nanomechanical Transduction of Aromatic Rotors in Tosylates: Rationalization via Photocrystallography of [Ru(NH 3 ) 4 SO 2 X]tosylate 2 (X = pyridine, 3-Cl-pyridine, 4-Cl-pyridine)

    Energy Technology Data Exchange (ETDEWEB)

    Sylvester, Sven O.; Cole, Jacqueline M.; Waddell, Paul G.; Nowell, Harriott; Wilson, Claire

    2014-07-24

    Thermally-reversible solid-state linkage SO2 photoisomers of three complexes in the [Ru(NH3)4SO2X]tosylate2 family are captured in their metastable states using photocrystallography, where X = pyridine (1), 3-Cl-pyridine (2) and 4-Cl-pyridine (3). This photoisomerism only exists in the single-crystal form; accordingly, the nature of the crystalline environment surrounding the photo-active species controls its properties. In particular, the structural role of the tosylate anion needs to be understood against possible chemical influences due to varying the trans ligand, X. The photo-excited geometries, photoconversion levels and thermal stabilities of the photoisomers that form in 1-3 are therefore studied. 1 and 2 yield two photo-isomers at 100 K: the O-bound end-on n1-SO2 Page 1 of 32 ACS Paragon Plus Environment The Journal of Physical Chemistry (MS1) configuration and the side-bound n2-SO2 (MS2), while 3 only exhibits the more thermally stable MS2 geometry. The decay kinetics of the MS2 geometry for 1-3 demonstrate that the greater the free volume of the GS SO2 ligand for a given counterion, the greater the MS2 thermal stability. Furthermore, a rationalization is sought for the SO2 phototriggered molecular rotation of the phenyl ring in the tosylate anion; this is selectively observed in 2, manifesting as nanomechanical molecular transduction. This molecular transduction was not observed in 1, despite the presence of the MS1 geometry due to the close intermolecular interactions between the MS1 SO2 and the neighbouring tosylate ion. The decay of this anionic molecular rotor in 2, however, follows a non-traditional decay pathway, as determined by time-resolved crystallographic analysis; this contrasts with the well-behaved first-order kinetic decay of its MS1 SO2 phototrigger.

  15. GEANT4 simulation of the neutron background of the C{sub 6}D{sub 6} set-up for capture studies at n{sub T}OF

    Energy Technology Data Exchange (ETDEWEB)

    Žugec, P., E-mail: pzugec@phy.hr [Department of Physics, Faculty of Science, University of Zagreb (Croatia); Colonna, N. [Istituto Nazionale di Fisica Nucleare, Bari (Italy); Bosnar, D. [Department of Physics, Faculty of Science, University of Zagreb (Croatia); Altstadt, S. [Johann-Wolfgang-Goethe Universität, Frankfurt (Germany); Andrzejewski, J. [Uniwersytet Łódzki, Lodz (Poland); Audouin, L. [Centre National de la Recherche Scientifique/IN2P3 – IPN, Orsay (France); Barbagallo, M. [Istituto Nazionale di Fisica Nucleare, Bari (Italy); Bécares, V. [Centro de Investigaciones Energeticas Medioambientales y Tecnológicas (CIEMAT), Madrid (Spain); Bečvář, F. [Charles University, Prague (Czech Republic); Belloni, F. [Commissariat à l' Énergie Atomique (CEA) Saclay – Irfu, Gif-sur-Yvette (France); Berthoumieux, E. [Commissariat à l' Énergie Atomique (CEA) Saclay – Irfu, Gif-sur-Yvette (France); European Organization for Nuclear Research (CERN), Geneva (Switzerland); Billowes, J. [University of Manchester, Oxford Road, Manchester (United Kingdom); Boccone, V.; Brugger, M.; Calviani, M. [European Organization for Nuclear Research (CERN), Geneva (Switzerland); Calviño, F. [Universitat Politecnica de Catalunya, Barcelona (Spain); Cano-Ott, D. [Centro de Investigaciones Energeticas Medioambientales y Tecnológicas (CIEMAT), Madrid (Spain); Carrapiço, C. [Instituto Tecnológico e Nuclear, Instituto Superior Técnico, Universidade Técnica de Lisboa, Lisboa (Portugal); Cerutti, F. [European Organization for Nuclear Research (CERN), Geneva (Switzerland); and others

    2014-10-01

    The neutron sensitivity of the C{sub 6}D{sub 6} detector setup used at n{sub T}OF facility for capture measurements has been studied by means of detailed GEANT4 simulations. A realistic software replica of the entire n{sub T}OF experimental hall, including the neutron beam line, sample, detector supports and the walls of the experimental area has been implemented in the simulations. The simulations have been analyzed in the same manner as experimental data, in particular by applying the Pulse Height Weighting Technique. The simulations have been validated against a measurement of the neutron background performed with a {sup nat}C sample, showing an excellent agreement above 1 keV. At lower energies, an additional component in the measured {sup nat}C yield has been discovered, which prevents the use of {sup nat}C data for neutron background estimates at neutron energies below a few hundred eV. The origin and time structure of the neutron background have been derived from the simulations. Examples of the neutron background for two different samples are demonstrating the important role of accurate simulations of the neutron background in capture cross-section measurements.

  16. Electrical properties, phase transitions and conduction mechanisms of the [(C{sub 2}H{sub 5})NH{sub 3}]{sub 2}CdCl{sub 4} compound

    Energy Technology Data Exchange (ETDEWEB)

    Mohamed, C. Ben; Karoui, K. [Laboratory of Condensed Matter, Faculty of Science of Sfax, University of Sfax, BP1171- 3000 Sfax (Tunisia); Saidi, S. [Laboratory of Materials, Organization and Properties (LMOP), Faculty of Sciences of Tunis, Tunis-El Manar University, 2092 Tunis (Tunisia); Guidara, K. [Laboratory of Condensed Matter, Faculty of Science of Sfax, University of Sfax, BP1171- 3000 Sfax (Tunisia); Rhaiem, A. Ben, E-mail: abdallahrhaiem@yahoo.fr [Laboratory of Condensed Matter, Faculty of Science of Sfax, University of Sfax, BP1171- 3000 Sfax (Tunisia)

    2014-10-15

    The [(C{sub 2}H{sub 5})NH{sub 3}]{sub 2}CdCl{sub 4} hybrid material was prepared and its calorimetric study and electric properties were investigated at low temperature. The X-ray powder diffractogram has shown that the compound is crystallized in the orthorhombic system with Abma space group, and the refined unit cell parameters are a=7.546 Å, b=7.443 Å, and c=21.831 Å. The calorimetric study has revealed two endothermic peaks at 216 K and 357 K, which are confirmed by the variation of f{sub p} and σ{sub dc} as a function of temperature. The equivalent circuit based on the Z-View-software was proposed and the conduction mechanisms were determined. The obtained results have been discussed in terms of the correlated barrier hopping model (CBH) in phase I (low temperature (OLT)), non-overlapping small polaron tunneling model (NSPT) in phase II (room temperature (ORT)) and the overlapping large polaron tunneling model in phase III (high temperature (OHT)). The density of localized states N{sub F}(E) at the Fermi level and the binding energy W{sub m} were calculated. The variation of the dielectric loss log(ε″) with log(ω) was found to follow the empirical law, ε″=B ω{sup m(T)}.

  17. Measurement of D{sup *{+-}} meson production and determination of F{sup c} {sup anti} {sup c}{sub 2} at low Q{sup 2} in deep-inelastic scattering at HERA

    Energy Technology Data Exchange (ETDEWEB)

    Aaron, F.D. [National Institute for Physics and Nuclear Engineering (NIPNE), Bucharest (Romania); Bucharest Univ. (Romania). Faculty of Physics; Alexa, C. [National Institute for Physics and Nuclear Engineering (NIPNE), Bucharest (Romania); Andreev, V. [Lebedev Physical Institute, Moscow (RU)] (and others)

    2011-04-15

    Inclusive production of D{sup *} mesons in deep-inelastic ep scattering at HERA is studied in the range 5 1.25 GeV and vertical stroke {eta}(D{sup *}) vertical stroke <1.8. The data sample corresponds to an integrated luminosity of 348 pb{sup -1} collected with the H1 detector. Single and double differential cross sections are measured and the charm contribution F{sup c} {sup anti} {sup c}{sub 2} to the proton structure function F{sub 2} is determined. The results are compared to perturbative QCD predictions at next-to-leading order implementing different schemes for the charm mass treatment and with Monte Carlo models based on leading order matrix elements with parton showers. (orig.)

  18. Observation of stimulated Raman scattering in polar tetragonal crystals of barium antimony tartrate trihydrate, Ba[Sb{sub 2}((+)C{sub 4}H{sub 2}O{sub 6}){sub 2}].3H{sub 2}O

    Energy Technology Data Exchange (ETDEWEB)

    Kaminskii, Alexander A. [Institute of Crystallography, Russian Academy of Sciences, Moscow (Russian Federation); Rhee, Hanjo; Eichler, Hans J.; Lux, Oliver [Institute of Optics and Atomic Physics, Technical University of Berlin (Germany); Nemec, Ivan [Department of Inorganic Chemistry, Faculty of Science, Charles University, Prague (Czech Republic); Yoneda, Hitoki; Shirakawa, Akira [Institute for Laser Science, University of Electro-Communications, Tokyo (Japan); Becker, Petra; Bohaty, Ladislav [Section Crystallography, Institute of Geology and Mineralogy, University of Cologne (Germany)

    2017-04-15

    The non-centrosymmetric polar tetragonal (P4{sub 1}) barium antimony tartrate trihydrate, Ba[Sb{sub 2}((+)C{sub 4}H{sub 2}O{sub 6}){sub 2}].3H{sub 2}O, was found to be an attractive novel semi-organic crystal manifesting numerous χ{sup (2)}- and χ{sup (3)}-nonlinear optical interactions. In particular, with picosecond single- and dual-wavelength pumping SHG and THG via cascaded parametric four-wave processes were observed. High-order Stokes and anti-Stokes lasing related to two SRS-promoting vibration modes of the crystal, with ω{sub SRS1} ∼ 575 cm{sup -1} and ω{sub SRS2} ∼ 2940 cm{sup -1}, takes place. Basing on a spontaneous Raman investigation an assignment of the two SRS-active vibration modes is discussed. (copyright 2017 by WILEY-VCH Verlag GmbH and Co. KGaA, Weinheim)

  19. Geometry and bonding in the ground and lowest triplet state of D{sub 6h} symmetric crenellated edged C{sub 6[3m(m-1)+1]}H{sub 6(2m-1)} (m = 2,..., 6) graphene hydrocarbon molecules

    Energy Technology Data Exchange (ETDEWEB)

    Philpott, Michael R., E-mail: philpott@imr.edu [Center for Computational Materials Science, Institute of Materials Science, Tohoku University, 2-1-1 Katahira, Aoba-ku, 980-8577 Sendai (Japan); Kawazoe, Yoshiyuki [Center for Computational Materials Science, Institute of Materials Science, Tohoku University, 2-1-1 Katahira, Aoba-ku, 980-8577 Sendai (Japan)

    2009-03-30

    Ab initio plane wave all valence electron based DFT calculations were used to explore the dichotomy of perimeter vs. interior in the electronic and geometric structure of the D{sub 6h} singlet ground state and D{sub 2h} lowest triplet state of planar graphene hydrocarbon molecules with crenellated (arm chair) edges and the general formula C{sub 6[3m(m-1)+1]} H{sub 6(2m-1)} where m = 2,...,6. The largest molecule C{sub 546}H{sub 66} was 4.78 nm across and contained 2250 valence electrons. These molecules are nominally 'fully benzenoid hydrocarbons'. However with increasing size, the core of central atoms abandoned any fully benzenoid geometry they had in small systems and organized into single layer graphite (graphene) structure. The perimeter atoms of the crenellation adopted a conjugated geometry with unequal bonds and between core and perimeter there were some C{sub 6} rings retaining remnants of aromatic sextet-type properties. Compared to a zigzag edge the crenellated edge conferred stability in all the systems studied as measured by the singlet homo-lumo level gap BG{sub 0} and the singlet-lowest triplet energy gap {Delta}E{sub ST}. For the largest crenellated system (m = 6) BG{sub 0} and {Delta}E{sub ST} were approximately 0.7 eV, larger in value than for similarly sized hexagonal graphenes with zigzag edges. Triplet states were identified for all the molecules in the series and in the case of the m = 2 molecule hexabenzocoronene C{sub 42}H{sub 18}, two conformations with D{sub 2h} symmetry were identified and compared to features on the triplet state potential energy surface of benzene.

  20. Synthesis, vibrational and optical properties of a new three-layered organic-inorganic perovskite (C{sub 4}H{sub 9}NH{sub 3}){sub 4}Pb{sub 3}I{sub 4}Br{sub 6}

    Energy Technology Data Exchange (ETDEWEB)

    Dammak, T., E-mail: thameurlpa@yahoo.f [Laboratoire de Physique appliquee (LPA), Faculte des Sciences de Sfax, 3018, BP 802 (Tunisia); Elleuch, S. [Laboratoire de Physique appliquee (LPA), Faculte des Sciences de Sfax, 3018, BP 802 (Tunisia); Bougzhala, H. [Laboratoire de cristallochimie et des materiaux, Faculte des Sciences de Tunis (Tunisia); Mlayah, A. [Centre d' Elaboration de Materiaux et d' Etudes Structurales, CNRS-Universite Paul Sabatier, 29 rue Jeanne Marvig, 31055 Toulouse, Cedex 4 (France); Chtourou, R. [Centre de Recherche et des Technologies de l' Energie CRTEn BP. 95, Hammam-Lif 2050, Laboratoire de Photovoltaique et de Semiconducteur (Tunisia); Abid, Y. [Laboratoire de Physique appliquee (LPA), Faculte des Sciences de Sfax, 3018, BP 802 (Tunisia)

    2009-09-15

    An organic-inorganic hybrid perovskite (C{sub 4}H{sub 9}NH{sub 3}){sub 4}Pb{sub 3}I{sub 4}Br{sub 6} was synthesized and studied by X-ray diffraction, Raman and infrared spectroscopies, optical transmission and photoluminescence. The title compound, abbreviated (C{sub 4}){sub 4}Pb{sub 3}I{sub 4}Br{sub 6}, crystallises in a periodic two-dimensional multilayer structure with P2{sub 1}/a space group. The structure is built up from alternating inorganic and organic layers. Each inorganic layer consists of three sheets of PbX{sub 6} (X=I, Br) octahedra. Raman and infrared spectra of the title compound were recorded in the 100-3500 and 400-4000 cm{sup -1} frequency ranges, respectively. An assignment of the observed vibration modes is reported. Optical transmission measurements, performed on thin films of (C{sub 4}){sub 4}Pb{sub 3}I{sub 4}Br{sub 6}, revealed two absorption bands at 474 and 508 nm. Photoluminescence measurements have shown a green emission peak at 519 nm.

  1. Formation of methane versus benzene in the reactions of (C{sub 5}Me{sub 5}){sub 2}Th(CH{sub 3}){sub 2} with [CH{sub 3}PPh{sub 3}]X (X=Cl, Br, I) yielding thorium-carbene or thorium-ylide complexes

    Energy Technology Data Exchange (ETDEWEB)

    Rungthanaphatsophon, Pokpong; Behrle, Andrew C.; Barnes, Charles L.; Walensky, Justin R. [Department of Chemistry, University of Missouri, Columbia, MO (United States); Bathelier, Adrien; Castro, Ludovic; Maron, Laurent [Toulouse Univ. and CNRS, INSA, UPS, CNRS, UMR, UMR 5215, LPCNO (France)

    2017-10-09

    The reaction of (C{sub 5}Me{sub 5}){sub 2}Th(CH{sub 3}){sub 2} with the phosphonium salts [CH{sub 3}PPh{sub 3}]X (X=Cl, Br, I) was investigated. When X=Br and I, two equivalents of methane are liberated to afford (C{sub 5}Me{sub 5}){sub 2}Th[CHPPh{sub 3}]X, rare terminal phosphorano-stabilized carbenes with thorium. These complexes feature the shortest thorium-carbon bonds (∼2.30 Aa) reported to date, and electronic structure calculations show some degree of multiple bonding. However, when X=Cl, only one equivalent of methane is lost with concomitant formation of benzene from an unstable phosphorus(V) intermediate, yielding (C{sub 5}Me{sub 5}){sub 2}Th[κ{sup 2}-(C,C{sup '})-(CH{sub 2})(CH{sub 2})PPh{sub 2}]Cl. Density functional theory (DFT) investigations of the reaction energy profiles for [CH{sub 3}PPh{sub 3}]X, X=Cl and I showed that in the case of iodide, thermodynamics prevents the production of benzene and favors formation of the carbene. (copyright 2017 Wiley-VCH Verlag GmbH and Co. KGaA, Weinheim)

  2. 1D and 2D assembly structures by imidazole···chloride hydrogen bonds of iron(II) complexes [Fe(II)(HL(n-Pr))3]Cl·Y (HL(n-Pr) = 2-methylimidazol-4-yl-methylideneamino-n-propyl; Y = AsF6, BF4) and their spin states.

    Science.gov (United States)

    Fujinami, Takeshi; Nishi, Koshiro; Matsumoto, Naohide; Iijima, Seiichiro; Halcrow, Malcolm A; Sunatsuki, Yukinari; Kojima, Masaaki

    2011-12-07

    Two Fe(II) complexes fac-[Fe(II)(HL(n-Pr))(3)]Cl·Y (Y = AsF(6) (1) and BF(4) (2)) were synthesized, where HL(n-Pr) is 2-methylimidazole-4-yl-methylideneamino-n-propyl. Each complex-cation has the same octahedral N(6) geometry coordinated by three bidentate ligands and assumes facial-isomerism, fac-[Fe(II)(HL(n-Pr))(3)](2+) with Δ- and Λ-enantiomorphs. Three imidazole groups per Δ- or Λ-fac-[Fe(II)(HL(n-Pr))(3)](2+) are hydrogen-bonded to three Cl(-) ions or, from the viewpoint of the Cl(-) ion, one Cl(-) ion is hydrogen-bonded to three neighbouring fac-[Fe(II)(HL(n-Pr))(3)](2+) cations. The 3 : 3 NH···Cl(-) hydrogen bonds between Δ- or Λ-fac-[Fe(II)(HL(n-Pr))(3)](2+) and Cl(-) generate two kinds of assembly structures. The directions of the 3 : 3 NH···Cl(-) hydrogen bonds and hence the resulting assembly structures are determined by the size of the anion Y, though Y is not involved into the network structure and just accommodated in the cavity. Compound 1 has a 1D ladder structure giving a larger cavity, in which the Δ- and Λ-fac-[Fe(II)(HL(n-Pr))(3)](2+) enantiomorphs are bridged by two NH···Cl(-) hydrogen bonds. Compound 2 has a 2D network structure with a net unit of a cyclic trimer of {fac-[Fe(II)(HL(n-Pr))(3)](2+)···Cl(-)}(3) giving a smaller cavity, in which Δ- or Λ-fac-[Fe(II)(HL(n-Pr))(3)](2+) species with the same chirality are linked by NH···Cl(-) hydrogen bonds to give a homochiral 2D network structure. Magnetic susceptibility and Mössbauer spectral measurements demonstrated that compound 1 showed an abrupt one-step spin crossover with 4.0 K thermal hysteresis of T(c↓) = 125.5 K and T(c↑) = 129.5 K and compound 2 showed no spin transition and stayed in the high-spin state over the 5-300 K temperature range.

  3. Isomerization of C[sub 4] alkenes

    Science.gov (United States)

    Smith, L.A. Jr.

    1984-11-13

    A method is described for isomerizing isobutene or n-butene to produce a mixture of isobutene and normal butene, and polymerizing at least a portion thereof to produce isobutene/n-butene co-dimer, which comprises feeding at least 80 weight % of either the isobutene or n-butene to a catalytic distillation reactor containing a fixed bed acidic cation exchange resin catalyst packing which provides both the catalyst sites and distillation sites for the reaction products, isomerizing a portion of the isobutene or n-butene to produce a mixture of isobutene and n-butene and reacting at least a portion of the isobutene and n-butene to form co-dimer of isobutene and n-butene, whereby an overhead fraction containing any unreacted isobutene and n-butene and a bottoms fraction containing co-dimer is produced. The result of the reaction is substantially the same regardless whether the feed is isobutene or n-butene. Other aspects of the invention, include combinations of procedures to produce high purity isobutene and n-butene. Either isobutene or n-butene product (depending on the desired product) can be recycled as feed, thus substantially carrying out the isomerization to extinction and total conversion to the desired product. 1 fig.

  4. ON THE FORMATION AND ISOMER SPECIFIC DETECTION OF PROPENAL (C{sub 2}H{sub 3}CHO) AND CYCLOPROPANONE (c-C{sub 3}H{sub 4}O) IN INTERSTELLAR MODEL ICES—A COMBINED FTIR AND REFLECTRON TIME-OF-FLIGHT MASS SPECTROSCOPIC STUDY

    Energy Technology Data Exchange (ETDEWEB)

    Abplanalp, Matthew J.; Borsuk, Aleca; Jones, Brant M.; Kaiser, Ralf I., E-mail: ralfk@hawaii.edu [W. M. Keck Research Laboratory in Astrochemistry, University of Hawaii at Manoa, Honolulu, Hawaii, HI, 96822 (United States)

    2015-11-20

    The formation routes of two structural isomers—propenal (C{sub 2}H{sub 3}CHO) and cyclopropanone (c-C{sub 3}H{sub 4}O)—were investigated experimentally by exposing ices of astrophysical interest to energetic electrons at 5.5 K thus mimicking the interaction of ionizing radiation with interstellar ices in cold molecular clouds. The radiation-induced processing of these ices was monitored online and in situ via Fourier Transform Infrared spectroscopy and via temperature programmed desorption exploiting highly sensitive reflectron time-of-flight mass spectrometry coupled with single photon ionization in the post irradiation phase. To selectively probe which isomer(s) is/are formed, the photoionization experiments were conducted with 10.49 and 9.60 eV photons. Our studies provided compelling evidence on the formation of both isomers—propenal (C{sub 2}H{sub 3}CHO) and cyclopropanone (c-C{sub 3}H{sub 4}O)—in ethylene (C{sub 2}H{sub 4})—carbon monoxide (CO) ices forming propenal and cyclopropanone at a ratio of (4.5 ± 0.9):1. Based on the extracted reaction pathways, the cyclopropanone molecule can be classified as a tracer of a low temperature non-equilibrium chemistry within interstellar ices involving most likely excited triplet states, whereas propenal can be formed at ultralow temperatures, but also during the annealing phase via non-equilibrium as well as thermal chemistry (radical recombination). Since propenal has been detected in the interstellar medium and our laboratory experiments demonstrate that both isomers originated from identical precursor molecules our study predicts that the hitherto elusive second isomer—cyclopropanone—should also be observable toward those astronomical sources such as Sgr B2(N) in which propenal has been detected.

  5. Determination of the k{sub Q{sub c{sub l{sub i{sub n,Q{sub m{sub s{sub r}{sup f{sub c}{sub l}{sub i}{sub n},f{sub m}{sub s}{sub r}}}}}}}}} correction factors for detectors used with an 800 MU/min CyberKnife{sup ®} system equipped with fixed collimators and a study of detector response to small photon beams using a Monte Carlo method

    Energy Technology Data Exchange (ETDEWEB)

    Moignier, C., E-mail: cyril.moignier@free.fr; Huet, C. [Institut de Radioprotection et de Sûreté Nucléaire (IRSN), Service de Dosimétrie Externe, 92260, Fontenay-aux-Roses (France); Makovicka, L. [IRMA/CE UMR 6249 CNRS, Université de Franche-Comté, 25200, Montbéliard (France)

    2014-07-15

    Purpose: In a previous work, output ratio (OR{sub det}) measurements were performed for the 800 MU/min CyberKnife{sup ®} at the Oscar Lambret Center (COL, France) using several commercially available detectors as well as using two passive dosimeters (EBT2 radiochromic film and micro-LiF TLD-700). The primary aim of the present work was to determine by Monte Carlo calculations the output factor in water (OF{sub MC,w}) and the k{sub Q{sub c{sub l{sub i{sub n,Q{sub m{sub s{sub r}{sup f{sub c}{sub l}{sub i}{sub n},f{sub m}{sub s}{sub r}}}}}}}}} correction factors. The secondary aim was to study the detector response in small beams using Monte Carlo simulation. Methods: The LINAC head of the CyberKnife{sup ®} was modeled using the PENELOPE Monte Carlo code system. The primary electron beam was modeled using a monoenergetic source with a radial gaussian distribution. The model was adjusted by comparisons between calculated and measured lateral profiles and tissue-phantom ratios obtained with the largest field. In addition, the PTW 60016 and 60017 diodes, PTW 60003 diamond, and micro-LiF were modeled. Output ratios with modeled detectors (OR{sub MC,det}) and OF{sub MC,w} were calculated and compared to measurements, in order to validate the model for smallest fields and to calculate k{sub Q{sub c{sub l{sub i{sub n,Q{sub m{sub s{sub r}{sup f{sub c}{sub l}{sub i}{sub n},f{sub m}{sub s}{sub r}}}}}}}}} correction factors, respectively. For the study of the influence of detector characteristics on their response in small beams; first, the impact of the atomic composition and the mass density of silicon, LiF, and diamond materials were investigated; second, the material, the volume averaging, and the coating effects of detecting material on the detector responses were estimated. Finally, the influence of the size of silicon chip on diode response was investigated. Results: Looking at measurement ratios (uncorrected output factors) compared to the OF{sub MC,w}, the PTW 60016

  6. DNA segment containing C/sub β1/, a gene for the constant region of the β chain of the T-cell antigen receptor, was inserted into chromosome 6 in cells from one patients with human T-cell leukemia

    International Nuclear Information System (INIS)

    Ino, T.; Kurosawa, Y.; Yoshida, M.C.; Hirano, M.

    1987-01-01

    DNA rearrangements that occurred in the vicinity of T-cell antigen receptor β-chain gene clusters residing on chromosome 7 were examined in human T-cell acute lymphoblastic leukemia cells. In one patient, it was observed that, for the T-cell receptor β-chain genes, a D/sub β 1/-J/sub β2.3/ (where D is diversity and J is joining) junction was found on one chromosome, while the other chromosome kept the germ-line configuration. If this D/sub β/-J/sub β/ junction was formed by the customary deletion mechanism, the C/sub β1/ gene (where C is constant) located between the D/sub β1/ and J/sub Β2.3/ loci should have disappeared from this chromosome. The C/sub β1/ gene indeed was absent from the rearranged chromosome 7, but it was found on chromosome 6 as an inserted segment. The implications of the observations are discussed

  7. Synthesis, structural approach and electronic properties of V{sub 18}O{sub 45}, (N{sub 2}C{sub 6}H{sub 14}){sub 6}: a new organically templated vanadium oxide exhibiting V{sub 2}O{sub 5} layer topology

    Energy Technology Data Exchange (ETDEWEB)

    Sicard, M.; Maignan, A. [Laboratoire Crismat-ISMRa UMR 6508, 14 - Caen (France); Riou, D. [Universite de Versailles St Quentin, Institut Lavoisier UMR CNRS 8637, 78 - Versailles (France)

    2002-02-01

    V{sub 18}O{sub 45}, (N{sub 2}C{sub 6}H{sub 14}){sub 6} was hydrothermally synthesized in the form of thin platelets. Its structural approach was investigated by single crystal X-ray diffraction (non-centrosymmetric P2{sub 1} (No 4) monoclinic space group with a 10.7713(3) Angstrom, b = 11.2697(3) Angstrom, c = 29.7630(9) Angstrom, {beta} = 93.924(1) deg., V = 3604.4(2) Angstrom{sup 3}, Z = 2). V{sub 18}O{sub 45}, (N{sub 2}C{sub 6}H{sub 14}){sub 6} exhibits a lamellar structure built up from the stacking of vanadium oxide slabs between which the di-protonated 1,4-di-aza-bi-cyclo[2.2.2]octane organic cations are intercalated. The oxide layers are topologically similar to those encountered in the parent vanadium penta-oxide V{sub 2}O{sub 5} but exhibiting here a mixed valence V{sup IV}/V{sup V} with a ratio equal to 2. The electronic conductivity measurements performed on the crystals show that the resistivity curves are described by an Arrhenius law with an activation energy of 0.16 eV. (authors)

  8. Ancillary ligand-assisted assembly of C{sub 3}-symmetric 4,4′,4″-nitrilotribenzoic acid with divalent Zn{sup 2+} ions: Syntheses, topological structures, and photoluminescence properties

    Energy Technology Data Exchange (ETDEWEB)

    Cui, Li-Ting; Niu, Yan-Fei [Shanghai Key Laboratory of Green Chemistry and Chemical Processes, Department of Chemistry, East China Normal University, 3663 North Zhongshan Road, Shanghai 200062 (China); Han, Jie, E-mail: chan@ouhk.edu.hk [School of Science & Technology, The Open University of Hong Kong, Kowloon, Hong Kong SAR (China); Zhao, Xiao-Li, E-mail: xlzhao@chem.ecnu.edu.cn [Shanghai Key Laboratory of Green Chemistry and Chemical Processes, Department of Chemistry, East China Normal University, 3663 North Zhongshan Road, Shanghai 200062 (China)

    2015-07-15

    4,4′,4″-nitrilotribenzoic acid (H{sub 3}L), a C{sub 3}-symmetric ligand, was found to self-assemble into two polymorphs driven by intermolecular hydrogen-bonding interactions. Reactions of this ligand with Zn{sup 2+} under solvothermal conditions resulted in four new coordination polymers bearing interesting structural motifs: [Zn{sub 2}(L){sub 2}(py){sub 2}]·2(H{sub 2}NMe{sub 2}){sup +}·DMF·2H{sub 2}O (1), [Zn{sub 2}(L)(H{sub 2}L)(bipy)]·1.5H{sub 2}O·Guest (2), [Zn{sub 2}(L){sub 2}(bipy)]·2(H{sub 2}NMe{sub 2}){sup +}·2DMF (3), and [Zn{sub 3}(L){sub 2}(bpa)]·2H{sub 2}O·Guest (4) (H{sub 3}L=4,4′,4′′-nitrilotribenzoic acid, DMF=dimethylformamide, py=pyridine, bipy=4,4′-bipyridine, bpa=1,2-bis(4-pyridyl)diazene). Single-crystal structural analysis revealed that compound 1 exhibits a rare example of twofold interpenetrating anionic 3D (3,3)-net framework containing helical channels, whereas in 2, the 3D pillar-layer structure generated from bipy-pillared Zn{sub 2}(L)(H{sub 2}L) layer is further reinforced by intermolecular hydrogen bonding among pairs of free –COOH units. Compound 3 shows an interesting entangled architecture of 2D→3D parallel polycatenation consisting five-coordinated Zn{sup 2+} ions. Compound 4 displays a 3D pillar-layer framework with trimeric Zn{sub 3}(CO{sub 2}){sub 6} serving as secondary building unit (SBU). The syntheses, structures, thermal stabilities, powder X-ray diffractions and solid-state photoluminescence properties for these crystalline materials have been carried out. In addition, supramolecular assembly of H{sub 3}L under solvothermal conditions will also be addressed. - Graphical abstract: Supramolecular assembly of 4,4′,4′′-nitrilotribenzoic acid and its ligand behavior toward Zn{sup 2+} were investigated, which exhibit two polymorphs of the free acid and four metal coordination polymers bearing interesting structural motifs. - Highlights: • Two polymorphs of H{sub 3}L showing different hydrogen

  9. A new series of oxycarbonate superconductors (Cu{sub 0.5}C{sub 0.5}){sub m}Ba{sub m+1}Ca{sub n-1}Cu{sub n}O{sub 2}({sub m+n})+1

    Energy Technology Data Exchange (ETDEWEB)

    Takayama-Muromachi, E.; Kawashima, T.; Matsui, Y. [National Institute for Research in Inorganic Materials, Ibaraki (Japan)

    1994-12-31

    We found a new series of oxycarbonate superconductors in the Ba-Ca-Cu-C-O system under high pressure of 5 GPa. Their ideal formula is (Cu{sub 0.5}C{sub 0.5}){sub m}Ba{sub m+1}Ca{sub n-1}Cu{sub n}O{sub 2}({sub m+n})+1 ((Cu,C)-m(m+1)(n-1)n). Thus far, n=3, 4 members of the m=1 series, (Cu,C)-1223 and (Cu,C)-1234, have been prepared in bulk while n=4, 5 members, (Cu,C)-2334 and (Cu,C)-2345, have been prepared for the m=2 series. (Cu,C)-1223 shows superconductivity below 67 K while T{sub c}`s of other compounds are above 110 K. In particular, (Cu,C)=1234 has the highest T{sub c} of 117 K.

  10. Solvothermal synthesis, crystal structure, and second-order nonlinear optical properties of a new noncentrosymmetric gallium-organic framework material, [N(C{sub 3}H{sub 7}){sub 4}]{sub 3}Ga{sub 3}[C{sub 6}H{sub 3}(CO{sub 2}){sub 3}]{sub 4}

    Energy Technology Data Exchange (ETDEWEB)

    Lee, Dong Woo; Jo, Vinna [Department of Chemistry, Chung-Ang University, Seoul, 156-756 (Korea, Republic of); Ok, Kang Min, E-mail: kmok@cau.ac.kr [Department of Chemistry, Chung-Ang University, Seoul, 156-756 (Korea, Republic of)

    2012-10-15

    A novel noncentrosymmetric (NCS) gallium-organic framework material, [N(C{sub 3}H{sub 7}){sub 4}]{sub 3}Ga{sub 3}[C{sub 6}H{sub 3}(CO{sub 2}){sub 3}]{sub 4} (CAUMOF-11) has been synthesized by a solvothermal reaction using Ga(NO{sub 3}){sub 3}{center_dot}xH{sub 2}O, 1,3,5-C{sub 6}H{sub 3}(CO{sub 2}H){sub 3}, N(C{sub 3}H{sub 7}){sub 4}Cl, HNO{sub 3}, and HCON(CH{sub 3}){sub 2} at 180 Degree-Sign C. The structure of the reported material has been determined by single-crystal X-ray diffraction. CAUMOF-11 has an anionic three-dimensional framework with aligned four-coordinate GaO{sub 4} tetrahedra and 1,3,5-benzenetricarboxylate groups. Tetrapropylammonim cations reside within the channel and maintain the charge balance. Detailed structural analyses with full characterization including infrared spectroscopy, thermogravimetric analysis, elemental analysis, ion-exchange reactions, topotactic decomposition, and gas adsorption experiments are reported. Powder second-harmonic generating (SHG) measurements on CAUMOF-11, using 1064 nm radiation, exhibit SHG efficiency of 15 times that of {alpha}-SiO{sub 2} and the material is phase-matchable (type-1). - Graphical Abstract: Second-order nonlinear optical measurements on CAUMOF-11 reveal that the material is phase-matchable (type-1) with SHG efficiency of 15 times that of {alpha}-SiO{sub 2}. Highlights: Black-Right-Pointing-Pointer A new NCS Ga-organic framework was solvothermally synthesized. Black-Right-Pointing-Pointer CAUMOF-11 exhibits SHG efficiency of 15 times that of {alpha}-SiO{sub 2}. Black-Right-Pointing-Pointer Thermal decomposition of CAUMOF-11 crystal maintains the original morphology.

  11. Structural study of (N{sub 2}H{sub 5},H){sub 2.9}U{sub 1.1}Ce{sub 0.9}(C{sub 2}O{sub 4}){sub 5}·10H{sub 2}O from a conventional X-ray diffraction diagram obtained on a powder synthesized by a fast vortex process

    Energy Technology Data Exchange (ETDEWEB)

    Brackx, E., E-mail: Emmanuelle.brackx@cea.fr [CEA, DEN, DTEC, SGCS, LMAC, Marcoule, 30207 Bagnols sur Cèze (France); Laval, J.P. [Centre Européen de la Céramique, SPCTS, UMR-CNRS 7315, Université de Limoges, Faculté des Sciences, 12 rue Atlantis, 87068 Limoges (France); Dugne, O. [CEA, DEN, DTEC, SGCS, LMAC, Marcoule, 30207 Bagnols sur Cèze (France); Feraud, J.P. [CEA, DEN, DTEC, SGCS, LGCI, Marcoule, 30207 Bagnols sur Cèze (France); Arab-Chapelet, B. [CEA, DEN, DRCP, SCPS, LC2A, Marcoule, 30207 Bagnols sur Cèze (France)

    2015-01-15

    In the context of research on U/minor actinides for nuclear fuel reprocessing in the transmutation process, developments are first studied with surrogates containing uranium and lanthanides to facilitate testing. The tests consist of precipitating and calcining a hydrazinium uranium/cerium oxalate. The structure of this oxalate had not been previously determined, but was necessary to validate the physicochemical mechanisms involved. The present study, firstly demonstrates the structural similarity of the U/Ce oxalate phase (N{sub 2}H{sub 5},H){sub 2.9}U{sub 1.1}Ce{sub 0.9}(C{sub 2}O{sub 4}){sub 5}·10H{sub 2}O, synthesized using a vortex precipitator for continuous synthesis of actinide oxalates, with previously known oxalates, crystallizing in P6{sub 3}/mmc symmetry, obtained by more classical methods. This fast precipitation process induces massive nucleation of fine powders. Their structural and microstructural determination confirms that the raw and dried phases belong to the same structural family as (NH{sub 4}){sub 2}U{sub 2}(C{sub 2}O{sub 4}){sub 5}·0.7H{sub 2}O whose structure was described by Chapelet-Arab in P6{sub 3}/mmc symmetry, using single crystal data. However, they present an extended disorder inside the tunnels of the structure, even after drying at 100 °C, between water and hydrazinium ions. This disorder is directly related to the fast vortex method. This structure determination can be used as a basis for further semi-quantitative analysis on the U/minor actinides products formed under various experimental conditions. - Highlights: • Uranium cerium oxalate precipitate characterization by X-ray powder diffraction. • Morphology characterization by SEM analysis. • Structure determination by unit cell Rietveld refinement.

  12. Synthesis, characterisation and study of thermal, electrical and photocatalytic activity of nanocomposite of PANI with [Co(NH{sub 3}){sub 4} (C{sub 12}H{sub 8}N{sub 2})] Cl{sub 3}·5H{sub 2}O photoadduct

    Energy Technology Data Exchange (ETDEWEB)

    Naqash, Waseem; Majid, Kowsar, E-mail: Kowsarmajid@rediffmail.com

    2016-10-20

    Highlights: • Synthesis of new polyaniline nanocomposite with [Co(NH{sub 3}){sub 4} (C{sub 12}H{sub 8}N{sub 2})] Cl{sub 3}·5H{sub 2}O photoadduct. • Characterisation of the photoadduct and nanocomposite by FTIR, XRD and UV–Vis analysis. • Thermal study shows improved thermal stability of PANI nanocomposite over PANI. • Electrical study reveals modified non-linear I–V characteristic of nanocomposite. • The nanocomposite possesses photocatalytic activity. - Abstract: A new polyaniline (PANI) nanocomposite with [Co(NH{sub 3}){sub 4} (C{sub 12}H{sub 8}N{sub 2})] Cl{sub 3}·5H{sub 2}O photoadduct as filler was synthesised via in-situ oxidative polymerisation by ammonium persulphate in non-aqueous DMSO medium. The photoadduct has been synthesised through photo substitution by 1,10-phenenthroline (phen) ligand on irradiation. The as synthesised photoadduct was reduced in size prior to its incorporation in the PANI matrix. The synthesised photoadduct and PANI nanocomposite were characterised by FTIR, XRD, UV–Vis, SEM and elemental analysis. The results showed successful synthesis of photoadduct and PANI nanocomposite. The thermal and electrical measurement of PANI nanocomposite was carried out by thermal gravimetric technique (TGA) and four probe conductivity metre respectively. The results showed improvement in the thermal stability and conductance of nanocomposite over PANI. Besides, the nanocomposite was investigated for photocatalytic activity in the photochemical degradation of methyl orange (MO) dye.

  13. Coronavirus 3CL(pro) proteinase cleavage sites: Possible relevance to SARS virus pathology

    DEFF Research Database (Denmark)

    Kiemer, Lars; Lund, Ole; Brunak, Søren

    2004-01-01

    the picornaviruses it is known that pathology is related to proteolytic cleavage of host proteins by viral proteinases. Furthermore, several studies indicate that virus proliferation can be arrested using specific proteinase inhibitors supporting the belief that proteinases are indeed important during infection...

  14. CH3Cl self-broadening coefficients and their temperature dependence

    International Nuclear Information System (INIS)

    Dudaryonok, A.S.; Lavrentieva, N.N.; Buldyreva, J.V.

    2013-01-01

    CH 3 35 Cl self-broadening coefficients at various temperatures of atmospheric interest are computed by a semi-empirical method particularly suitable for molecular systems with strong dipole–dipole interactions. In order to probe the dependence on the rotational number K, the model parameters are adjusted on extensive room-temperature measurements for K≤7 and allow reproducing fine features of J-dependences observed for K≤3; for higher K up to 20, the fitting is performed on specially calculated semi-classical values. The temperature exponents for the standard power law are extracted and validated by calculation of low-temperature self-broadening coefficients comparing very favorably with available experimental data. An extensive line-list of self-broadening coefficients at the reference temperature 296 K and associated temperature exponents for 0≤J≤70, 0≤K≤20 is provided as Supplementary material for their use in atmospheric applications and spectroscopic databases. -- Highlights: • We calculated methyl chloride self-broadening coefficients using two methods. • Rotational quantum numbers were J from 0 till 70 and K from 0 till 20. • The temperature exponents were calculated for every mentioned line

  15. Development of Broad-Spectrum Halomethyl Ketone Inhibitors Against Coronavirus Main Protease 3CL(pro)

    Energy Technology Data Exchange (ETDEWEB)

    Bacha,U.; Barilla, J.; Gabelli, S.; Kiso, Y.; Amzel, L.; Freire, E.

    2008-01-01

    Coronaviruses comprise a large group of RNA viruses with diverse host specificity. The emergence of highly pathogenic strains like the SARS coronavirus (SARS-CoV), and the discovery of two new coronaviruses, NL-63 and HKU1, corroborates the high rate of mutation and recombination that have enabled them to cross species barriers and infect novel hosts. For that reason, the development of broad-spectrum antivirals that are effective against several members of this family is highly desirable. This goal can be accomplished by designing inhibitors against a target, such as the main protease 3CLpro (Mpro), which is highly conserved among all coronaviruses. Here 3CLpro derived from the SARS-CoV was used as the primary target to identify a new class of inhibitors containing a halomethyl ketone warhead. The compounds are highly potent against SARS 3CLpro with Ki's as low as 300 nm. The crystal structure of the complex of one of the compounds with 3CLpro indicates that this inhibitor forms a thioether linkage between the halomethyl carbon of the warhead and the catalytic Cys 145. Furthermore, Structure Activity Relationship (SAR) studies of these compounds have led to the identification of a pharmacophore that accurately defines the essential molecular features required for the high affinity.

  16. Measurement of the D{sup *{+-}} meson cross section and extraction of the charm contribution, F{sup c}{sub 2}(x, Q{sup 2}), to the proton structure in deep inelastic ep scattering with the H1 detector at HERA

    Energy Technology Data Exchange (ETDEWEB)

    Jung, Andreas Werner

    2009-01-15

    Inclusive production of D{sup *} mesons in deep inelastic scattering at HERA is studied using data taken with the H1 detector in the years 2004 to 2007 corresponding to an integrated luminosity of 347 pb{sup -1}. The measurement covers the region 51.5 GeV and vertical stroke {eta}(D{sup *}) vertical stroke < 1.5. The present measurement is based on an eightfold increased statistics compared to the previous H1 publication and provides a significantly reduced systematic error. Single and double-differential cross sections are compared to leading and next-to-leading order perturbative QCD predictions. The charm contribution, F{sup c}{sub 2} (x,Q{sup 2}), to the proton structure in different QCD evolution schemes is derived from the D{sup *} cross sections and compared to next-to-leading order perturbative QCD predictions. This F{sup c}{sub 2} measurement is performed using a factor of 18 more data compared to the previous H1 publication. The present thesis additionally describes a successfully completed hardware project: The commissioning and optimisation of the third level of the H1 Fast Track Trigger (FTT), which was fully operational from 2006 onwards. The FTT is integrated in the first three levels of the H1 trigger system and provides enhanced selectivity for events with charged particles. The third trigger level of the FTT performs a track-based event reconstruction within a latency of about 100 {mu}s. The third trigger level of the FTT is realised by a farm of PowerPC boards. Furthermore, the FTT simulation is now incorporated into the H1 trigger simulation. (orig.)

  17. Hydrothermal synthesis and study of an inorganic-organic hybrid vanadate of a nickel(II) coordination complex with pyrazine, Ni{sub 3}(C{sub 4}H{sub 4}N{sub 2}){sub 3}(V{sub 8}O{sub 23})

    Energy Technology Data Exchange (ETDEWEB)

    Larrea, Edurne S. [Dpto. de Mineralogia y Petrologia, Facultad de Ciencia y Tecnologia, Universidad del Pais Vasco/Euskal Herriko Unibertsitatea, UPV/EHU, Apdo. 644, E-48080 Bilbao (Spain); Mesa, Jose L., E-mail: joseluis.mesa@ehu.es [Dpto. de Quimica Inorganica, Facultad de Ciencia y Tecnologia, Universidad del Pais Vasco/Euskal Herriko Unibertsitatea, UPV/EHU, Apdo. 644, E-48080 Bilbao (Spain); Arriortua, Maria I. [Dpto. de Mineralogia y Petrologia, Facultad de Ciencia y Tecnologia, Universidad del Pais Vasco/Euskal Herriko Unibertsitatea, UPV/EHU, Apdo. 644, E-48080 Bilbao (Spain)

    2011-06-15

    Highlights: {yields} A novel inorganic-organic hybrid vanadate of nickel(II) coordination complex with pyrazine has been synthesized hydrothermally. {yields} The thermal and spectroscopic behavior has been studied. {yields} The compound shows AFM interactions which has been fitted to a magnetic model of lineal chains. -- Abstract: The three-dimensional hybrid compound Ni{sub 3}(C{sub 4}H{sub 4}N{sub 2}){sub 3}(V{sub 8}O{sub 23}) has been synthesized by mild hydrothermal methods under autogenous pressure at 170 {sup o}C. The structure of the phase is stable until 380 {sup o}C. The removal of the pyrazine molecules from the structure induces its collapse. The IR spectrum shows the vibration modes of the pyrazine molecule and those of the [VO{sub 4}]{sup 3-} groups. A UV-visible spectrum shows the characteristic bands of the Ni(II) d{sup 8}-high-spin cation in a slightly distorted octahedral coordination. Magnetic measurements indicate the existence of antiferromagnetic interactions that can be fitted with a chain model to give g = 2.31, J/k = -5.3, and zJ'/k = -5.5.

  18. A novel organic–inorganic hybrid with Anderson type polyanions as building blocks: (C{sub 6}H{sub 10}N{sub 3}O{sub 2}){sub 2}Na(H{sub 2}O){sub 2}[Al(OH){sub 6}Mo{sub 6}O{sub 18}]·6H{sub 2}O

    Energy Technology Data Exchange (ETDEWEB)

    Thabet, Safa, E-mail: safathabet@hotmail.fr [Laboratoire de matériaux et cristallochimie, Département de chimie, Institut Supérieur des Sciences Appliquées et Technologier, Avenue El Mourouj, 5111 Mahdia (Tunisia); Ayed, Brahim, E-mail: brahimayed@yahoo.fr [Laboratoire de matériaux et cristallochimie, Département de chimie, Institut Supérieur des Sciences Appliquées et Technologier, Avenue El Mourouj, 5111 Mahdia (Tunisia); Haddad, Amor [Laboratoire de matériaux et cristallochimie, Département de chimie, Institut Supérieur des Sciences Appliquées et Technologier, Avenue El Mourouj, 5111 Mahdia (Tunisia)

    2012-11-15

    Graphical abstract: Display Omitted Highlights: ► Synthesis of a novel inorganic–organic hybrid compound based on Anderson polyoxomolybdates. ► Characterization by X-ray diffraction, IR and UV–Vis spectroscopies of the new compound. ► Potential applications in catalysis, biochemical analysis and electrical conductivity of the organic–inorganic compound. -- Abstract: A new organic–inorganic hybrid compound based on Anderson polyoxomolybdates, (C{sub 6}H{sub 10}N{sub 3}O{sub 2}){sub 2}Na(H{sub 2}O){sub 2}[Al(OH){sub 6}Mo{sub 6}O{sub 18}]·6H{sub 2}O (1) have been isolated by the conventional solution method and characterized by single-crystal X-ray diffraction, infrared, ultraviolet spectroscopy and Thermogravimetric Analysis (TGA). This compound crystallized in the triclinic system, space group P−1, with a = 94.635(1) Å, b = 10.958(1) Å, c = 11.602(1) Å, α = 67.525(1)°, β = 71.049(1)°, γ = 70.124(1)° and Z = 1. The crystal structures of the compounds exhibit three-dimensional supramolecular assembly based on the extensive hydrogen bonding interactions between organic cations, sodium cations, water molecules and Anderson polyoxoanions. The infrared spectrum fully confirms the X-ray crystal structure and the UV spectrum of the title compound exhibits an absorption peak at 210 nm.

  19. New compounds bearing [M(S_2O_7)_3]"2"- anions (M = Si, Ge, Sn): Syntheses and characterization of A_2[Si(S_2O_7)_3] (A = Na, K, Rb), A_2[Ge(S_2O_7)_3] (A = Li, Na, K, Rb, Cs), A_2[Sn(S_2O_7)_3] (A = Na, K), and the unique germanate Hg_2[Ge(S_2O_7)_3]Cl_2 with cationic "1_∞[HgCl_2_/_2]"+ chains

    International Nuclear Information System (INIS)

    Logemann, Christian; Witt, Julia; Wickleder, Mathias S.; Gunzelmann, Daniel; Senker, Juergen

    2012-01-01

    The reaction of the group 14 tetrachlorides MCl_4 (M = Si, Ge, Sn) with oleum (65 % SO_3) at elevated temperatures led to the unique anionic complexes [M(S_2O_7)_3]"2"- that show the central M atoms in coordination of three chelating S_2O_7"2"- groups. The mean distances M-O within the complexes increase from 175 pm (M = Si) via 186 pm (M = Ge) up to 200 pm (M = Sn). The charge balance for the [M(S_2O_7)_3]"2"- anions is achieved by alkaline metal ions A"+ (A = Li, Na, K, Rb, Cs) which were implemented in the syntheses in form of their sulfates. The size of the A"+ ions, i.e. their coordination requirement causes the crystallographic differences in the crystal structures, while the structure of the complex [M(S_2O_7)_3]"2"- anions remains essentially unaffected. Furthermore, we were able to characterize the unique germanate Hg_2[Ge(S_2O_7)_3]Cl_2 which forms when HgCl_2 is added as a source for the counter cation. The Hg"2"+ and the Cl"- ions form infinite cationic chains according to "1_∞[HgCl_2_/_2]"+ which take care for the charge compensation. For selected examples of the compounds the thermal behavior has been monitored by means of thermal analyses and X-ray powder diffraction. For A being an alkaline metal the decomposition product is a mixture of the sulfates A_2SO_4 and the dioxides MO_2, whereas Hg_2[Ge(S_2O_7)_3]Cl_2 shows a more complicated decomposition. The tris-(disulfato)-silicate Na_2[Si(S_2O_7)_3] has additionally been examined by solid state "2"9Si and "2"3Na NMR spectroscopic measurements. (Copyright copyright 2012 WILEY-VCH Verlag GmbH and Co. KGaA, Weinheim)

  20. Dynamic viscosities of 2-butanol with alkanes (C{sub 8}, C{sub 10}, and C{sub 12}) at several temperatures

    Energy Technology Data Exchange (ETDEWEB)

    Gonzalez, B.; Dominguez, A.; Tojo, J. E-mail: jtojo@uvigo.es

    2004-04-01

    The dynamic viscosities, densities, and speed of sound for the binary mixtures (2-butanol with octane, or decane, or dodecane) at several temperatures T=(293.15, 298.15, 303.15) K have been measured over the whole composition range and atmospheric pressure along with the properties of the pure components. Excess molar volumes, isentropic compressibility, deviations in isentropic compressibility, and viscosity deviation for the binary systems at the above-mentioned temperatures were calculated and fitted to Redlich-Kister equation to determine the fitting parameters and the root-mean-square deviations. UNIQUAC equation were used to correlate the experimental viscosity data. UNIFAC-VISCO method and ASOG-VISCO method, based on contribution groups, were used to predict the dynamic viscosities of the binary mixtures.

  1. Structure, ferroelectric ordering, and semiempirical quantum calculations of lanthanide based metal-organic framework: [Nd(C{sub 4}H{sub 5}O{sub 6})(C{sub 4}H{sub 4}O{sub 6})][3H{sub 2}O

    Energy Technology Data Exchange (ETDEWEB)

    Ahmad, Bhat Zahoor; Want, Basharat, E-mail: bawant@kashmiruniversity.ac.in [Solid State Research Laboratory, Department of Physics, University of Kashmir, Srinagar 190006 (India)

    2016-04-14

    We investigate the structure and ferroelectric behavior of a lanthanide based metal-organic framework (MOF), [Nd(C{sub 4}H{sub 5}O{sub 6})(C{sub 4}H{sub 4}O{sub 6})][3H{sub 2}O]. X-ray crystal structure analyses reveal that it crystallizes in the P4{sub 1}2{sub 1}2 space group with Nd centres, coordinated by nine oxygen atoms, forming a distorted capped square antiprismatic geometry. The molecules, bridged by tartrate ligands, form a 2D chiral structure. The 2D sheets are further linked into a 3D porous framework via strong hydrogen-bonding scheme (O-H…O ≈ 2.113 Å). Dielectric studies reveal two anomalies at 295 K and 185 K. The former is a paraelectric-ferroelectric transition, and the later is attributed to the freezing down of the motion of the hydroxyl groups. The phase transition is of second order, and the spontaneous polarization in low temperature phase is attributed to the ordering of protons of hydroxyl groups. The dielectric nonlinearity parameters have been calculated using Landau– Devonshire phenomenological theory. In addition, the most recent semiempirical models, Sparkle/PM7, Sparkle/RM1, and Sparkle/AM1, are tested on the present system to assay the accuracy of semiempirical quantum approaches to predict the geometries of solid MOFs. Our results show that Sparkle/PM7 model is the most accurate to predict the unit cell structure and coordination polyhedron geometry. The semiempirical methods are also used to calculate different ground state molecular properties.

  2. Structure elucidation of 3-[1-(6-methoxy-2-naphtyl)ethyl]-6-(2,4-dichlorophenyl)-7H-1,2,4-triazolo[3,4-b]-1,3,4-thiadiazine, C>23H18Cl2N4OS from synchrotron X-ray powder diffraction

    Energy Technology Data Exchange (ETDEWEB)

    Gündoğdu, Gülsüm; Aytaç, Sevim Peri; Müller, Melanie; Tozkoparan, Birsen; Kaynak, Filiz Betül

    2017-12-01

    The 3-[1-(6-methoxy-2-naphtyl)ethyl]-6-(2,4-dichlorophenyl)-7H-1,2,4-triazolo[3,4-b]-1,3,4-thiadiazine, C>23H18Cl2N4OS compound was synthesized, as a member of the family of novel potential anticancer agents. The structure of the title compound was characterized by IR,1H-NMR, mass spectroscopy, and elemental analysis, previously. In this study, the crystal structure of this compound has been determined from synchrotron X-ray powder diffraction data. The crystal structure was solved by simulated annealing and the final structure was achieved by Rietveld refinement method using soft restrains on all interatomic bond lengths and angles. This compound crystallizes in space groupP21,Z= 2, with the unit-cell parametersa= 15.55645(11) Å,b= 8.61693(6) Å,c= 8.56702(6) Å,β= 104.3270(4)°, andV= 1112.68(1) Å3. In the crystal structure, strong C-H∙∙∙πand weak intermolecular hydrogen-bonding interactions link the molecules into a three-dimensional network. The molecules are in a head-to-head arrangement in the unit cell.

  3. Detonation study of two stoichiometric mixtures (CH{sub 4}/H{sub 2}/O{sub 2}/N{sub 2} and CH{sub 4}/C{sub 2}H{sub 6}/O{sub 2}/N{sub 2}). Influence of the relative proportion of both fuels and of the initially high temperature; Etude de la detonation de deux melanges stoechiometriques (CH{sub 4}/H{sub 2}/O{sub 2}/N{sub 2} et CH{sub 4}/C{sub 2}H{sub 6}/O{sub 2}/N{sub 2}). Influence de la proportion relative des deux combustibles et de la temperature initiale elevee

    Energy Technology Data Exchange (ETDEWEB)

    Matignon, Ch.

    2000-12-15

    Detonations of gaseous reactive mixtures made of two fuels of very different detonability xH{sub 2}+(1-x)CH{sub 4} and xC{sub 2}H{sub 6}+(1-x)CH{sub 4} in stoichiometric proportion with oxygen and diluted with nitrogen (in proportions varying from pure oxygen to the air) are investigated. The parameters of the study are the relative proportion x of fuels, nitrogen dilution B = O{sub 2}/N{sub 2} and the initial conditions of temperature and pressure. This study takes place within the general context of the chemical process safety improvement. Detonability was evaluated by the comparison between the characteristic cell size measurement of the three-dimensional structure of the autonomous and stationary detonation front with the chemical induction length calculated on the assumptions of the ZND model by means of several detailed chemical kinetics mechanisms. The results obtained for the mixtures with single fuel show that the detonability of methane decreases according to the initial temperature whatever the dilution B, and that the one of ethane and hydrogen decreases with B = 0 but increases with B = 3,76 (air) (the inversion of behaviour occurs for B = 2 for ethane, and B=1 for hydrogen). The results obtained for the mixtures with two fuels show that their detonability is each time influenced by the heaviest fuel, i.e. that the detonability of H{sub 2}/CH{sub 4} mixtures is rather controlled by CH{sub 4} whereas the one of C{sub 2}H{sub 6}/CH{sub 4} mixtures is rather controlled by C{sub 2}H{sub 6}. With pure oxygen (B = 0), these mixtures are desensitized by the increase of the initial temperature. Beyond a certain value x, an inversion of detonability according to x is observed. (author)

  4. Rational synthesis of high nuclearity Mo/Fe/S clusters: the reductive coupling approach in the convenient synthesis of (Cl(4)-cat)(2)Mo(2)Fe(6)S(8)(PR(3))(6) [R = Et, (n)Pr, (n)Bu] and the new [(Cl(4)-cat)(2)Mo(2)Fe(2)S(3)O(PEt(3))(3)Cl]-1/2(Fe(PEt(3))(2)(MeCN)(4)) and (Cl(4)-cat)(2)Mo(2)Fe(3)S(5)(PEt(3))(5) clusters.

    Science.gov (United States)

    Han, J; Koutmos, M; Ahmad, S A; Coucouvanis, D

    2001-11-05

    A general method for the synthesis of high nuclearity Mo/Fe/S clusters is presented and involves the reductive coupling of the (Et(4)N)(2)[(Cl(4)-cat)MoOFeS(2)Cl(2)] (I) and (Et(4)N)(2)[Fe(2)S(2)Cl(4)] (II) clusters. The reaction of I and II with Fe(PR(3))(2)Cl(2) or sodium salts of noncoordinating anions such as NaPF(6) or NaBPh(4) in the presence of PR(3) (R = Et, (n)Pr, or (n)Bu) affords (Cl(4)-cat)(2)Mo(2)Fe(6)S(8)(PR(3))(6) [R = Et (IIIa), (n)Pr (IIIb), (n)Bu (IIIc)], Fe(6)S(6)(PEt(3))(4)Cl(2) (IV) and (PF(6))[Fe(6)S(8)(P(n)Pr(3))(6)] (V) as byproducts. The isolation of (Et(4)N)[Fe(PEt(3))Cl(3)] (VI), NaCl, and SPEt(3) supports a reductive coupling mechanism. Cluster IV and V also have been synthesized by the reductive self-coupling of compound II. The reductive coupling reaction between I and II by PEt(3) and NaPF(6) in a 1:1 ratio produces the (Et(4)N)(2)[(Cl(4)-cat)Mo(L)Fe(3)S(4)Cl(3)] clusters [L = MeCN (VIIa), THF (VIIb)]. The hitherto unknown [(Cl(4)-cat)(2)Mo(2)Fe(2)S(3)O(PEt(3))(3)Cl](+) cluster (VIII) has been isolated as the 2:1 salt of the (Fe(PEt(3))(2)(MeCN)(4))(2+) cation after the reductive self-coupling reaction of I in the presence of Fe(PEt(3))(2)Cl(2). Cluster VIII crystallizes in the monoclinic space group P2(1)/c with a = 11.098(3) A, b = 22.827(6) A, c = 25.855(6) A, beta = 91.680(4) degrees, and Z = 4. The formal oxidation states of metal atoms in VIII have been assigned as Mo(III), Mo(IV), Fe(II), and Fe(III) on the basis of zero-field Mössbauer spectra. The Fe(PEt(3))(2)(MeCN)(4) cation of VIII is also synthesized independently, isolated as the BPh(4)(-) salt (IX), and has been structurally characterized. The reductive coupling of compound I also affords in low yield the new (Cl(4)-cat)(2)Mo(2)Fe(3)S(5)(PEt(3))(5) cluster (X) as a byproduct. Cluster X crystallizes in the monoclinic space group P2(1)/n with a = 14.811(3) A, b = 22.188(4) A, c = 21.864(4) A, beta = 100.124(3) degrees, and Z = 4 and the structure shows very short Mo

  5. Study of the C{sub 10}-C{sub 14} paraffins separation by adsorption on 5A zeolite; Etude de la separation des paraffines en C{sub 10}-C{sub 14} par adsorption sur zeolithe 5A

    Energy Technology Data Exchange (ETDEWEB)

    Paoli, H.

    2002-11-01

    Surface-active synthesis by the way of LAB (Linear Alkyl Benzene) chain needs linear alkanes between C10 and C14. The petroleum cut used is a mixture of linear and branched paraffins, and therefore a separation is needed. It is realised using of a Simulated Counter Current process, developed and licensed by IFP. The molecular sieve employed, i.e. zeolite 5A, is obtained by ion exchange and thermal treatment from a 4A zeolite. These post synthesis operations modify the adsorbent structure and consequently its adsorption and diffusion properties. After having obtained a range as complete as possible of samples of various exchange ratios and treated in various conditions, we have characterised these adsorbent structures by X-Rays Diffraction. A limited number of structures has been refined by the Rietveld method, on the basis of anomalous diffraction experiments at the Ca K edge. Aluminium NMR was used as well. These structural data allowed to explain adsorption properties modifications of various probe molecules (H{sub 2}O, nC{sub 6}, nC{sub 10} and nC{sub 14}) studied by TPD and diffusion properties modifications studied by Quasi Elastic Neutron Scattering. (author)

  6. Study of infrared emission spectroscopy for the B{sup 1}Δ{sub g}–A{sup 1}Π{sub u} and B{sup ′1}Σ{sub g}{sup +}–A{sup 1}Π{sub u} systems of C{sub 2}

    Energy Technology Data Exchange (ETDEWEB)

    Chen, Wang, E-mail: sc19321@s.okayama-u.ac.jp, E-mail: okakent@okayama-u.ac.jp, E-mail: pbernath@odu.edu; Kawaguchi, Kentarou, E-mail: sc19321@s.okayama-u.ac.jp, E-mail: okakent@okayama-u.ac.jp, E-mail: pbernath@odu.edu; Tang, Jian, E-mail: jtang@okayama-u.ac.jp [Graduate School of Natural Science and Technology, Okayama University, 3-1-1 Tsushima-naka, Kita-ku, 700-8530, Okayama (Japan); Bernath, Peter F., E-mail: sc19321@s.okayama-u.ac.jp, E-mail: okakent@okayama-u.ac.jp, E-mail: pbernath@odu.edu [Department of Chemistry and Biochemistry, Old Dominion University, 4541 Hampton Boulevard, Norfolk, Virginia 23529-0126 (United States)

    2016-02-14

    Thirteen bands for the B{sup 1}Δ{sub g}–A{sup 1}Π{sub u} system and eleven bands for the B{sup ′1}Σ{sub g}{sup +}–A{sup 1}Π{sub u} system of C{sub 2} were identified in the Fourier transform infrared emission spectra of hydrocarbon discharges. The B{sup ′1}Σ{sub g}{sup +} v = 4 and the B{sup 1}Δ{sub g} v = 6, 7, and 8 vibrational levels involved in nine bands were studied for the first time. A direct global analysis with Dunham parameters was carried out satisfactorily for the B{sup 1}Δ{sub g}–A{sup 1}Π{sub u} system except for a small perturbation in the B{sup 1}Δ{sub g} v = 6 level. The calculated rovibrational term energies up to B{sup 1}Δ{sub g} v = 12 showed that the level crossing between the B{sup 1}Δ{sub g} and d{sup 3}Π{sub g} states is responsible for many of the prominent perturbations in the Swan system observed previously. Nineteen forbidden transitions of the B{sup 1}Δ{sub g}–a{sup 3}Π{sub u} transition were identified and the off-diagonal spin-orbit interaction constant A{sub dB} between d{sup 3}Π{sub g} and B{sup 1}Δ{sub g} was derived as 8.3(1) cm{sup −1}. For the B{sup ′1}Σ{sub g}{sup +}–A{sup 1}Π{sub u} system, only individual band analyses for each vibrational level in the B′{sup 1}Σ{sub g}{sup +} state could be done satisfactorily and Dunham parameters obtained from these effective parameters showed that the anharmonic vibrational constant ω{sub e}x{sub e} is anomalously small (nearly zero). Inspection of the RKR (Rydberg-Klein-Rees) potential curves for the B{sup ′1}Σ{sub g}{sup +} and X{sup 1}Σ{sub g}{sup +} states revealed that an avoided crossing or nearly avoided crossing may occur around 30 000 cm{sup −1}, which is responsible for the anomalous molecular constants in these two states.

  7. Crystal-field energy level analysis for Nd{sup 3+} ions at the low symmetry C{sub 1} site in [Nd(hfa){sub 4}(H{sub 2}O)](N(C{sub 2}H{sub 5}){sub 4}) single crystals

    Energy Technology Data Exchange (ETDEWEB)

    Mech, Agnieszka; Gajek, Zbigniew [Institute of Low Temperature and Structure Research, Polish Academy Of Sciences, ulica Okolna 2, 54-422 Wroclaw (Poland); Karbowiak, Miroslaw [Faculty of Chemistry, University of Wroclaw, ulica F Joliot-Curie 14, 50-383 Wroclaw (Poland); Rudowicz, Czeslaw [Institute of Physics, Szczecin University of Technology, Aleja Piastow 17, 70-310 Szczecin (Poland)], E-mail: karb@wchuwr.pl

    2008-09-24

    Optical absorption measurements of Nd{sup 3+} ions in single crystals of [Nd(hfa){sub 4}(H{sub 2}O)](N(C{sub 2}H{sub 5}){sub 4}) (hfa = hexafluoroacetyloacetonate), denoted Nd(hfa) for short, have been carried out at 4.2 and 298 K. This compound crystallizes in the monoclinic system (space group P 2{sub 1}/n). Each Nd ion is coordinated to eight oxygen atoms that originate from the hexafluoroacetylacetonate ligands and one oxygen atom from the water molecule. A total of 85 experimental crystal-field (CF) energy levels arising from the Nd{sup 3+} (4f{sup 3}) electronic configuration were identified in the optical spectra and assigned. A three-step CF analysis was carried out in terms of a parametric Hamiltonian for the actual C{sub 1} symmetry at the Nd{sup 3+} ion sites. In the first step, a total of 27 CF parameters (CFPs) in the Wybourne notation B{sub kq}, admissible by group theory, were determined in a preliminary fitting constrained by the angular overlap model predictions. The resulting CFP set was reduced to 24 specific independent CFPs using appropriate standardization transformations. Optimizations of the second-rank CFPs and extended scanning of the parameter space were employed in the second step to improve reliability of the CFP sets, which is rather a difficult task in the case of no site symmetry. Finally, seven free-ion parameters and 24 CFPs were freely varied, yielding an rms deviation between the calculated energy levels and the 85 observed ones of 11.1 cm{sup -1}. Our approach also allows prediction of the energy levels of Nd{sup 3+} ions that are hidden in the spectral range overlapping with strong ligand absorption, which is essential for understanding the inter-ionic energy transfer. The orientation of the axis system associated with the fitted CF parameters w.r.t. the crystallographic axes is established. The procedure adopted in our calculations may be considered as a general framework for analysis of CF levels of lanthanide ions at low

  8. Синтез, спектроскопическое исследование и фактор-групповой анализ хлорид трисванадатов двухвалентных катионов (VO4)3Cl (mii = Ca, Sr, Ba, Cd, Pb)

    OpenAIRE

    Князев, Александр; Буланов, Евгений; Лапшин, Александр

    2012-01-01

    Соединения со структурой апатита с общей формулой (VO4)3Cl (MII = Ca, Sr, Ba, Cd, Pb) получены методом твердофазной реакции. Вещества изучены спектроскопическими методами (КР, ИК, дальнее ИК). Проведен фактор-групповой анализ соединений. Произведено отнесение полос в спектрах изучаемых соединений. Впервые обнаружена люминесценция соединения Ba5(VO4)3Cl....

  9. Photoemission on gold-55-clusters derived from gold-phosphine AuP(C6H5)3Cl

    International Nuclear Information System (INIS)

    Quinten, M.; Sander, I.; Steiner, P.; Kreibig, U.; Fauth, K.; Schmid, G.

    1991-01-01

    We measured XPS and UPS spectra of gold clusters with 55 atoms, embedded in an electrically isolating phosphine matrix, and of gold-phosphine, from which the clusters were chemically derived. Compared to the spectra of bulk gold the valence band spectrum and the core level spectra of the clusters showed shifts of the peaks and the fermi level to higher binding energies. The shift of the peaks could qualitatively be interpreted by a final state effect. We succeeded in a separation of bulk and surface contributions to the core level spectra and in a reasonable quantitative analysis of the valence band spectrum of the clusters. The Au 4f core level spectrum of gold-phosphine showed two peaks at 1.5 eV higher binding energies than the corresponding peaks of the clusters. (orig.)

  10. Rhinovirus induction of fractalkine (CX3CL1 in airway and peripheral blood mononuclear cells in asthma.

    Directory of Open Access Journals (Sweden)

    Nadine Upton

    Full Text Available Rhinovirus infection is associated with the majority of asthma exacerbations. The role of fractalkine in anti-viral (type 1 and pathogenic (type 2 responses to rhinovirus infection in allergic asthma is unknown. To determine whether (1 fractalkine is produced in airway cells and in peripheral blood leucocytes, (2 rhinovirus infection increases production of fractalkine and (3 levels of fractalkine differ in asthmatic compared to non-asthmatic subjects. Fractalkine protein and mRNA levels were measured in bronchoalveolar lavage (BAL cells and peripheral blood mononuclear cells (PBMCs from non-asthmatic controls (n = 15 and mild allergic asthmatic (n = 15 subjects. Protein levels of fractalkine were also measured in macrophages polarised ex vivo to give M1 (type 1 and M2 (type 2 macrophages and in BAL fluid obtained from mild (n = 11 and moderate (n = 14 allergic asthmatic and non-asthmatic control (n = 10 subjects pre and post in vivo rhinovirus infection. BAL cells produced significantly greater levels of fractalkine than PBMCs. Rhinovirus infection increased production of fractalkine by BAL cells from non-asthmatic controls (P<0.01 and in M1-polarised macrophages (P<0.05, but not in BAL cells from mild asthmatics or in M2 polarised macrophages. Rhinovirus induced fractalkine in PBMCs from asthmatic (P<0.001 and healthy control subjects (P<0.05. Trends towards induction of fractalkine in moderate asthmatic subjects during in vivo rhinovirus infection failed to reach statistical significance. Fractalkine may be involved in both immunopathological and anti-viral immune responses to rhinovirus infection. Further investigation into how fractalkine is regulated across different cell types and into the effect of stimulation including rhinovirus infection is warranted to better understand the precise role of this unique dual adhesion factor and chemokine in immune cell recruitment.

  11. Quantum mechanical study of solvent effects in a prototype SN2 reaction in solution: Cl- attack on CH3Cl.

    Science.gov (United States)

    Kuechler, Erich R; York, Darrin M

    2014-02-07

    The nucleophilic attack of a chloride ion on methyl chloride is an important prototype SN2 reaction in organic chemistry that is known to be sensitive to the effects of the surrounding solvent. Herein, we develop a highly accurate Specific Reaction Parameter (SRP) model based on the Austin Model 1 Hamiltonian for chlorine to study the effects of solvation into an aqueous environment on the reaction mechanism. To accomplish this task, we apply high-level quantum mechanical calculations to study the reaction in the gas phase and combined quantum mechanical/molecular mechanical simulations with TIP3P and TIP4P-ew water models and the resulting free energy profiles are compared with those determined from simulations using other fast semi-empirical quantum models. Both gas phase and solution results with the SRP model agree very well with experiment and provide insight into the specific role of solvent on the reaction coordinate. Overall, the newly parameterized SRP Hamiltonian is able to reproduce both the gas phase and solution phase barriers, suggesting it is an accurate and robust model for simulations in the aqueous phase at greatly reduced computational cost relative to comparably accurate ab initio and density functional models.

  12. New compounds bearing [M(S{sub 2}O{sub 7}){sub 3}]{sup 2-} anions (M = Si, Ge, Sn): Syntheses and characterization of A{sub 2}[Si(S{sub 2}O{sub 7}){sub 3}] (A = Na, K, Rb), A{sub 2}[Ge(S{sub 2}O{sub 7}){sub 3}] (A = Li, Na, K, Rb, Cs), A{sub 2}[Sn(S{sub 2}O{sub 7}){sub 3}] (A = Na, K), and the unique germanate Hg{sub 2}[Ge(S{sub 2}O{sub 7}){sub 3}]Cl{sub 2} with cationic {sup 1}{sub ∞}[HgCl{sub 2/2}]{sup +} chains

    Energy Technology Data Exchange (ETDEWEB)

    Logemann, Christian; Witt, Julia; Wickleder, Mathias S. [Universitaet Oldenburg, Institut fuer Reine und Angewandte Chemie (Germany); Gunzelmann, Daniel; Senker, Juergen [Universitaet Bayreuth, Lehrstuhl fuer Anorganische Chemie III (Germany)

    2012-10-15

    The reaction of the group 14 tetrachlorides MCl{sub 4} (M = Si, Ge, Sn) with oleum (65 % SO{sub 3}) at elevated temperatures led to the unique anionic complexes [M(S{sub 2}O{sub 7}){sub 3}]{sup 2-} that show the central M atoms in coordination of three chelating S{sub 2}O{sub 7}{sup 2-} groups. The mean distances M-O within the complexes increase from 175 pm (M = Si) via 186 pm (M = Ge) up to 200 pm (M = Sn). The charge balance for the [M(S{sub 2}O{sub 7}){sub 3}]{sup 2-} anions is achieved by alkaline metal ions A{sup +} (A = Li, Na, K, Rb, Cs) which were implemented in the syntheses in form of their sulfates. The size of the A{sup +} ions, i.e. their coordination requirement causes the crystallographic differences in the crystal structures, while the structure of the complex [M(S{sub 2}O{sub 7}){sub 3}]{sup 2-} anions remains essentially unaffected. Furthermore, we were able to characterize the unique germanate Hg{sub 2}[Ge(S{sub 2}O{sub 7}){sub 3}]Cl{sub 2} which forms when HgCl{sub 2} is added as a source for the counter cation. The Hg{sup 2+} and the Cl{sup -} ions form infinite cationic chains according to {sup 1}{sub ∞}[HgCl{sub 2/2}]{sup +} which take care for the charge compensation. For selected examples of the compounds the thermal behavior has been monitored by means of thermal analyses and X-ray powder diffraction. For A being an alkaline metal the decomposition product is a mixture of the sulfates A{sub 2}SO{sub 4} and the dioxides MO{sub 2}, whereas Hg{sub 2}[Ge(S{sub 2}O{sub 7}){sub 3}]Cl{sub 2} shows a more complicated decomposition. The tris-(disulfato)-silicate Na{sub 2}[Si(S{sub 2}O{sub 7}){sub 3}] has additionally been examined by solid state {sup 29}Si and {sup 23}Na NMR spectroscopic measurements. (Copyright copyright 2012 WILEY-VCH Verlag GmbH and Co. KGaA, Weinheim)

  13. X-ray and NQR studies of bromoindate(III) complexes. [C{sub 2}H{sub 5}NH{sub 3}]{sub 4}InBr{sub 7}, [C(NH{sub 2}){sub 3}]{sub 3}InBr{sub 6}, and [H{sub 3}NCH{sub 2}C(CH{sub 3}){sub 2}CH{sub 2}NH{sub 3}]InBr{sub 5}

    Energy Technology Data Exchange (ETDEWEB)

    Iwakiri, Takeharu; Ishihara, Hideta [Saga Univ. (Japan). Faculty of Culture and Education; Terao, Hiromitsu [Tokushima Univ. (Japan). Faculty of Integrated Arts and Sciences; Lork, Enno; Gesing, Thorsten M. [Bremen Univ. (Germany). Inst. of Inorganic Chemistry and Crystallography

    2017-03-01

    The crystal structures of [C{sub 2}H{sub 5}NH{sub 3}]{sub 4}InBr{sub 7}(1), [C(NH{sub 2}){sub 3}]{sub 3}InBr{sub 6}(2), and [H{sub 3}NCH{sub 2}C(CH{sub 3}){sub 2}CH{sub 2}NH{sub 3}]InBr{sub 5}(3) were determined at 100(2) K: monoclinic, P2{sub 1}/n, a=1061.94(3), b=1186.40(4), c=2007.88(7) pm, β= 104.575(1) , Z=4 for 1; monoclinic, C2/c, a=3128.81(12), b=878.42(3), c=2816.50(10) pm, β=92.1320(10) , Z=16 for 2; orthorhombic, P2{sub 1}2{sub 1}2{sub 1}, a=1250.33(5), b=1391.46(6), c=2503.22(9) pm, Z=4 for 3. The structure of 1 contains an isolated octahedral [InBr{sub 6}]{sup 3-} ion and a Br{sup -} ion. The structure of 2 contains three different isolated octahedral [InBr{sub 6}]{sup 3-} ions. The structure of 3 has a corner-shared double-octahedral [In{sub 2}Br{sub 11}]{sup 5-} ion and an isolated tetrahedral [InBr{sub 4}]{sup -} ion. The {sup 81}Br nuclear quadrupole resonance (NQR) lines of the terminal Br atoms of the compounds are widely spread in frequency, and some of them show unusual positive temperature dependence. These observations manifest the N-H..Br-In hydrogen bond networks developed between the cations and anions to stabilize the crystal structures. The {sup 81}Br NQR and differential thermal analysis (DTA) measurements have revealed the occurrence of unique phase transitions in 1 and 3. When the bond angles were estimated from the electric field gradient (EFG) directions calculated by the molecular orbital (MO) methods, accurate values were obtained for [InBr{sub 6}]{sup 3-} of 1 and for [In{sub 2}Br{sub 11}]{sup 5-} and [InBr{sub 4}]{sup -} of 3, except for several exceptions in those for the latter two ions. On the other hand, the calculations of {sup 81}Br NQR frequencies have produced up to 1.4 times higher values than the observed ones.

  14. Chemiluminescence of the Ce{sup 3+}* ions, and the {sup 1}ГђЕѕ{sub 2} and ({sup 1}ГђЕѕ{sub 2}){sub 2} molecular species of oxygen induced by active surface of the (NH{sub 4}){sub 2}Ce(NO{sub 3}){sub 6} crystals at reduction of Ce{sup 4+} to Ce{sup 3+} by water in heterogeneous system «(NH{sub 4}){sub 2}Ce(NO{sub 3}){sub 6}-C{sub 6}H{sub 6}-H{sub 2}O»

    Energy Technology Data Exchange (ETDEWEB)

    Bulgakov, Ramil G., E-mail: profbulgakov@yandex.ru [Laboratory of Negative Ions Mass Spectrometry, Institute of Molecule and Crystal Physics, Ufa Research Centre of the Russian Academy of Sciences, 71, Oktyabrya Prosp., 450054 Ufa (Russian Federation); Gazeeva, Dilara R., E-mail: galimovdi@mail.ru [Laboratory of High Energy Chemistry and Catalysis, Institute of Petrochemistry and Catalysis Russian Academy of Sciences, 141 Prosp. Oktyabrya, 450075 Ufa (Russian Federation); Galimov, Dim I. [Laboratory of High Energy Chemistry and Catalysis, Institute of Petrochemistry and Catalysis Russian Academy of Sciences, 141 Prosp. Oktyabrya, 450075 Ufa (Russian Federation)

    2017-03-15

    We have discovered an unusual new chemiluminescence (CL) in the title system, which is different from other known CL by unusual combination of various in nature emitters, namely, electronically excited state of the Ce{sup 3+}* ion (λ{sub max}=335 nm), singlet oxygen {sup 1}ГђЕѕ{sub 2} (emission near 1270 nm) and its dimer ({sup 1}ГђЕѕ{sub 2}){sub 2} (λ{sub max}=490, 645, 715 nm). The Ce{sup 3+}* ions and oxygen emitters {sup 1}O{sub 2} and ({sup 1}O{sub 2}){sub 2} are generated in the reaction of Ce{sup 4+} with water and hydrogen peroxide, respectively. CL is generated only in a heterogeneous system «(NH{sub 4}){sub 2}Ce(NO{sub 3}){sub 6}-C{sub 6}H{sub 6}-H{sub 2}O» and completely absent in a homogeneous solution (NH{sub 4}){sub 2}Ce(NO{sub 3}){sub 6} in water containing benzene. This is due to the fact that the redox processes and CL in the «(NH{sub 4}){sub 2}Ce(NO{sub 3}){sub 6}-C{sub 6}H{sub 6}-H{sub 2}O» system are induced by active surface of the (NH{sub 4}){sub 2}Ce(NO{sub 3}){sub 6} crystals. It is through the action of the active surface of the (NH{sub 4}){sub 2}Ce(NO{sub 3}){sub 6} crystals is carried out population of such a high energy level of 5d{sup 1} excited state of Ce{sup 3+}* ion (λ{sub max}=353 nm, 3.7 eV). Discovered CL is the first example of an experimental registration of the Ce{sup 3+}* ion emission in a chemical reaction, because formation of Ce{sup 3+}* ion previously assumed to be in a great many works on the study of CL in reactions of Ce{sup 4+} compounds with various reducing agents, including the reaction with water, initiated by light or catalysts. Possible mechanism generation of new CL in the system under study has been proposed in the paper. - Highlights: • A new chemiluminescence (CL) in the (NH{sub 4}){sub 2}Ce(NO{sub 3}){sub 2}-C{sub 6}H{sub 6}-H{sub 2}O system was discovered. • The emission of the Ce{sup 3+}* ion as a CL emitter has been registered for the first time. • Other emitters of this CL are

  15. A study of light hydrocarbons (C{sub 4}-C{sub 1}3) in source rocks and petroleum fluid

    Energy Technology Data Exchange (ETDEWEB)

    Odden, Wenche

    2000-07-01

    This thesis consists of an introduction and five included papers. Of these, four papers are published in international journals and the fifth was submitted for review in April 2000. Emphasis has been placed on both naturally and artificially generated light hydrocarbons in petroleum fluids and their proposed source rocks as well as direct application of light hydrocarbons to oil/source rock correlations. Collectively, these papers describe a strategy for interpreting the source of the light hydrocarbons in original oils and condensates as well as the source of the asphaltene fractions from the reservoir fluids. The influence of maturity on light hydrocarbon composition has also been evaluated. The papers include (1) compositional data on the light hydrocarbons from thermal extracts and kerogen pyrolysates of sediment samples, (2) light hydrocarbon data of oils and condensates as well as the pyrolysis products of the asphaltenes from these fluids, (3) assessment of compositional alteration effects, such as selective losses of light hydrocarbons due to evaporation, thermal maturity, phase fractionation and biodegradation, (4) comparison of naturally and artificially generated light hydrocarbons, and (5) compound-specific carbon isotope analysis of the whole range of hydrocarbons of all sample types. (author)

  16. Electronic transitions of C{sub 5}H{sup +} and C{sub 5}H: neon matrix and CASPT2 studies

    Energy Technology Data Exchange (ETDEWEB)

    Fulara, Jan, E-mail: fulara@ifpan.edu.pl [Department of Chemistry, University of Basel, Klingelbergstarasse 80, CH-4056 Basel (Switzerland); Institute of Physics, Polish Academy of Sciences, Al. Lotników, 32/46, PL-02-668 Warsaw (Poland); Nagy, Adam; Chakraborty, Arghya; Maier, John P., E-mail: j.p.maier@unibas.ch [Department of Chemistry, University of Basel, Klingelbergstarasse 80, CH-4056 Basel (Switzerland)

    2016-06-28

    Two electronic transitions at 512.3 and 250 nm of linear-C{sub 5}H{sup +} are detected following mass-selective deposition of m/z = 61 cations into a 6 K neon matrix and assigned to the 1 {sup 1}Π←X {sup 1}Σ{sup +} and 1 {sup 1}Σ{sup +}←X {sup 1}Σ{sup +} systems. Five absorption systems of l-C{sub 5}H with origin bands at 528,7, 482.6, 429.0, 368.5, and 326.8 nm are observed after neutralization of the cations in the matrix and identified as transitions from the X {sup 2}Π to 1 {sup 2}Δ, 1 {sup 2}Σ {sup −}, 1 {sup 2}Σ{sup +}, 2 {sup 2}Π, and 3 {sup 2}Π electronic states. The assignment to specific structures is based on calculated excitation energies, vibrational frequencies in the electronic states, along with simulated Franck–Condon profiles.

  17. Extraction of pentylbenzene from high molar mass alkanes (C{sub 14} and C{sub 17}) by N-methyl-2-pyrrolidone

    Energy Technology Data Exchange (ETDEWEB)

    Fandary, Mohamed S. [Chemical Engineering Department, College of Technological Studies, P.O. Box 3242, Salmyiah 22033 (Kuwait)]. E-mail: mfandary@yahoo.com; Al-Jimaz, Adel S. [Chemical Engineering Department, College of Technological Studies, P.O. Box 3242, Salmyiah 22033 (Kuwait); Al-Kandary, Jasem A. [Chemical Engineering Department, College of Technological Studies, P.O. Box 3242, Salmyiah 22033 (Kuwait); Fahim, Mohamed A. [Chemical Engineering Department, University of Kuwait, P.O. Box 5969, Safat 13060 (Kuwait)

    2006-04-15

    Equilibrium tie line data have been determined for the two ternary liquid systems: {l_brace}tetradecane, or heptadecane + pentylbenzene + N-methyl-2-pyrrolidone (NMP){r_brace} over a temperature range of (298 to 328) K. The two systems studied exhibit type I liquid + liquid phase diagram. The effect of temperature and n-alkane chain length upon solubility, selectivity, and distribution coefficients were investigated experimentally.

  18. A comparison of the C{sub 2}-C{sub 9} hydrocarbon compositions of vehicle fuels and urban air in Dublin, Ireland

    Energy Technology Data Exchange (ETDEWEB)

    Broderick, B M; Marnane, I S [Trinity College, Dublin (Ireland). Dept. of Civil, Structural and Environmental Engineering

    2002-07-01

    Hourly roadside hydrocarbon concentrations were measured over a six-week period at a heavily trafficked junction in Dublin city centre. Samples of ten typical leaded and unleaded petrol fuels used in Irish vehicles were also collected and their hydrocarbon compositions determined. The measured ambient hydrocarbon concentrations are presented, as are the properties of each of the analysed fuels. Comparison of the ambient hydrocarbon concentrations and the fuel hydrocarbon composition reveals a strong correlation for most hydrocarbons, except those compounds that were wholly combustion derived (i.e. not present in the fuel). Different characteristics were noted for aromatics, alkanes and alkenes. The comparison of roadside ambient air and fuel hydrocarbon content agrees well with other studies that have compared fuel content and exhaust composition. The relative impacts of exhaust and evaporative emissions on roadside hydrocarbon concentrations are apparent. (Author)

  19. The C{sub n} method for approximation of the Boltzmann equation; La methode C{sub n} d'approximation de l'equation de Boltzmann

    Energy Technology Data Exchange (ETDEWEB)

    Benoist, P; Kavenoky, A [Commissariat a l' Energie Atomique, Saclay (France). Centre d' Etudes Nucleaires

    1968-01-15

    In a new method of approximation of the Boltzmann equation, one starts from a particular form of the equation which involves only the angular flux at the boundary of the considered medium and where the space variable does not appear explicitly. Expanding in orthogonal polynomials the angular flux of neutrons leaking from the medium and making no assumption about the angular flux within the medium, very good approximations to several classical plane geometry problems, i.e. the albedo of slabs and the transmission by slabs, the extrapolation length of the Milne problem, the spectrum of neutrons reflected by a semi-infinite slowing down medium. The method can be extended to other geometries. (authors) [French] On etablit une nouvelle methode d'approximation pour l'equation de Boltzmann en partant d'une forme particuliere de cette equation qui n'implique que le flux angulaire a la frontiere du milieu et ou les variables d'espace n'apparaissent pas explicitement. Par un developpement en polynomes orthogonaux du flux angulaire sortant du milieu et sans faire d'hypothese sur le flux angulaire a l'interieur du milieu, on obtient de tres bonnes approximations pour plusieurs problemes classiques en geometrie plane: l'albedo et le facteur de transmission des plaques, la longueur d'extrapolation du probleme de Milne, le spectre des neutrons reflechis par un milieu semi-infini ralentisseur. La methode se generalise a d'autres geometries. (auteurs)

  20. Electrooxidation of C{sub 1} to C{sub 3} alcohols with Pt and Pt-Ru sputter deposited interdigitated array electrodes

    Energy Technology Data Exchange (ETDEWEB)

    Lee, Choong-Gon [Department of Chemical Engineering, Faculty of Engineering, Hanbat National University, San 16-1, Dukmyeong-dong, Yuseong-gu, Daejeon 305-719 (Korea, Republic of)], E-mail: leecg@hanbat.ac.kr; Ojima, Hiroyuki [Department of Applied Chemistry, Graduate School of Engineering, Tohoku University, Aramaki-Aoba 07, Aoba-ku, Sendai 980-8579 (Japan); Umeda, Minoru [Department of Materials Science and Technology, Faculty of Engineering, Nagaoka University of Technology, Kamitomioka 1603-1, Nagaoka, Niigata 940-2188 (Japan)], E-mail: mumeda@vos.nagaokaut.ac.jp

    2008-02-25

    The electrooxidation of methanol, ethanol, and 2-propanol was investigated with interdigitated array electrodes (IDAEs). The IDAE oxidizes alcohol at the generator and reduces the reaction intermediates produced by the oxidation process at the collector. Thus, the reaction intermediates can be estimated with the IDAE. The IDAE in the present work was made of sputter deposited Pt and Pt-Ru. The use of Ru free and added electrodes provides information on the effect of Ru addition on the alcohol oxidation. Cyclic voltammetric analyses revealed that Ru addition enhances the oxidation currents and reduces the E{sub onset} of the alcohols. The detectable reaction intermediate at the methanol and ethanol oxidation was proton, while the intermediate species was acetone in 2-propnaol oxidation.

  1. Alkali/TX[sub 2] catalysts for CO/H[sub 2] conversion to C[sub 1]-C[sub 4] alcohols

    Energy Technology Data Exchange (ETDEWEB)

    Klier, K.; Herman, R.G.; Richards-Babb, M.; Bastian, R.; Kieke, M.

    1993-03-01

    The objective of this research is to determine the patterns of variations of catalyst activity and selectivity for the synthesis of alcohols from H[sub 2]/CO synthesis gas. Since the source of carbon can be coal-derived synthesis gas, this research makes a contribution to the technology for high quality clean transportation fuels and for basic chemicals from coal. Catalysts prepared were principally based on MoS[sub 2], RuS[sub 2], TaS[sub 2], and NbS[sub 2]. Catalytic testing of these materials was carried out both before and after surface doping with Cs. In alcohol synthesis activation of hydrogen by the catalyst surface is essential. Knowledge of transition metal disulfide surface properties is important before the mechanism of hydrogen dissociation can be addressed. The electronic structures of MoS[sub 2], RuS[sub 2], and NbS[sub 2] were studied both theoretically and experimentally. Experimental valence bands were obtained by high resolution electron spectroscopy for chemical analysis (HR-ESCA, also referred to as x-ray photoelectron spectroscopy) and theoretical valence bands were calculated using solid state extended Hueckel theory. Comparison of two-dimensional (2-D) MoS[sub 2] theoretical valence bands with the experimental HR-ESCA valence bands of polycrystalline MoS[sub 2] led to parametrization of the S 3s, S 3p, and Mo 4d atomic ionization potentials and Slater-type coefficients and exponents. The S 3s and S 3p parameters obtained for MoS[sub 2] were used to obtain the NbS[sub 2] and RuS[sub 2] theoretical valence bands.

  2. Alkali/TX[sub 2] catalysts for CO/H[sub 2] conversion to C[sub 1]-C[sub 4] alcohols

    Energy Technology Data Exchange (ETDEWEB)

    Klier, K.; Herman, R.G.; Bastian, R.D.; Flanagan, K.L.

    1989-01-01

    Ruthenium disulfide catalysts have been synthesized, tested, and characterized during this period of research. It was observed that both the undoped and Cs-doped RuS[sub 2] catalysts produced alcohols and lower amounts of hydrocarbons from H[sub 2]/CO = 1.0 synthesis gas at temperatures above 300[degree]C. Calcination and catalytic testing resulted in partial reduction of the RuS[sub 2] to Ru[sup o]. Calcination under H[sub 2]S prevented the partial reduction of the RuS[sub 2] catalyst, but subsequent catalytic testing again resulted in the formation of a quantity of Ru[sup o]. A Cs-doped RuS[sub 2] catalyst was prepared, but it might have had too high of a loading of Cs. Upon testing, a lower activity was observed for the doped catalyst compared with the undoped catalyst, but the alcohol selectivity was the same for the two catalysts.

  3. Active groups for oxidative activation of C-H bond in C{sub 2}-C{sub 5} paraffins on V-P-O catalysts

    Energy Technology Data Exchange (ETDEWEB)

    Zazhigalov, V.A. [AN Ukrainskoj SSR, Kiev (Ukraine). Inst. Fizicheskoj Khimii

    1998-12-31

    For the first time in scientific literature, in our joint work with Dr. G. Ladwig in 1978 it was established phase portraite of the oxide vanadium-phosphorus system within wide range of P/V ratios from 0.5 to 3.2. Some later those data were confirmed. By investigation of the properties of individual vanadium-phosphorus phases it was also shown that the active component of such catalysts in n-butane oxidation was vanadyl pyrophosphate phase (VO){sub 2}Pr{sub 2}O{sub 7}. From then the conclusion has been evidenced by numerous publications and at present it has been out of doubt practically all over the world. It was hypothized that the unique properties of (VO){sub 2}P{sub 2}O{sub 7} in the reaction of n-butane oxidation could be explained by the presence of paired vanadyl groups and nearness of the distances between neighbouring vanadyl pairs and that between the first and fourth carbon atoms in n-butane molecule. The molecule activation occured at the latter atoms by proton abstraction. A comparison of the results on n-butane and butenes oxidation over vanadyl pyrophosphate allowed to conclude that the paraffin oxidation did not take place due to the molecule dehydrogenation process at the first stage of its conversion. Up to now, more than 100 papers related to paraffins oxidation over vanadyl pyrophosphate and the physico-chemical properties of the catalyst have been published. The process of n-butane oxidation is realized in practice. But still, the question about the nature of active sites of the catalyst and the reaction mechanism remains open and provokes further investigations. The present paper deals with our opinion about the problem and the experimental results supporting it. (orig.)

  4. Cyclic voltammetric analysis of C{sub 1}-C{sub 4} alcohol electrooxidations with Pt/C and Pt-Ru/C microporous electrodes

    Energy Technology Data Exchange (ETDEWEB)

    Lee, Choong-Gon [Department of Chemical Engineering, Hanbat National University, San 16-1 Dukmyung-dong, Yusong-gu, Daejon (Korea); Umeda, Minoru [Department of Chemistry, Nagaoka University of Technology, Kamitomioka, Nagaoka (Japan); Uchida, Isamu [Department of Applied Chemistry, Tohoku University, Aramaki-aoba, Aoba-ku, Sendai (Japan)

    2006-09-29

    The effect of temperature on methanol, ethanol, 2-propanol, and 2-butanol electrooxidation is investigated with Pt/C and Pt-Ru/C microporous electrodes. Cyclic voltammetry is employed in temperatures ranging from 25 to 80{sup o}C to provide quantitative and qualitative information on the kinetics of alcohol oxidation. Methanol displays the greatest activity atom alcohols. The addition of ruthenium reduces the poisoning effect, although it is ineffective with secondary alcohols. Secondary alcohols undergo a different oxidation mechanism at higher temperatures. Microporous electrodes provide detailed information on alcohol oxidation. (author)

  5. Thermodynamic study of (alkyl esters + {alpha},{omega}-alkyl dihalides) VII. H{sub m}{sup E} and V{sub m}{sup E} for 20 binary mixtures {l_brace}xC{sub u-1}H{sub 2u-1}CO{sub 2}C{sub 3}H{sub 7} + (1 - x){alpha},{omega}-ClCH{sub 2}(CH{sub 2}){sub v-2}CH{sub 2}Cl{r_brace}, where u = 1 to 4, {alpha} = 1 and v = {omega} = 2 to 6. An analysis of behavior using the COSMO-RS methodology

    Energy Technology Data Exchange (ETDEWEB)

    Marrero, E. [Laboratorio de Termodinamica y Fisicoquimica de Fluidos (www.thermo.ulpgc.es), Parque Cientifico-Tecnologico, Campus Universitario de Tafira, Universidad de Las Palmas de Gran Canaria, 35071 Las Palmas de Gran Canaria, Canary Islands (Spain); Ortega, J. [Laboratorio de Termodinamica y Fisicoquimica de Fluidos (www.thermo.ulpgc.es), Parque Cientifico-Tecnologico, Campus Universitario de Tafira, Universidad de Las Palmas de Gran Canaria, 35071 Las Palmas de Gran Canaria, Canary Islands (Spain)], E-mail: jortega@dip.ulpgc.es; Palomar, J. [Seccion de Ingenieria Quimica, Dpto. de Quimica-Fisica Aplicada, Universidad Autonoma de Madrid, Cantoblanco, 28049 Madrid (Spain)

    2009-03-15

    Summary: Excess enthalpies H{sub m}{sup E} and excess volumes V{sub m}{sup E} obtained at a temperature of 298.15 K and atmospheric pressure are presented for a set of 20 binary mixtures comprised of the first four propyl esters, C{sub u-1}H{sub 2u-1}COOC{sub 3}H{sub 7} (u = 1 to 4), and five {alpha},{omega}-dichloroalkanes, ClCH{sub 2}(CH{sub 2}){sub v-2}CH{sub 2}Cl (v = 2 to 6). All the mixtures are exothermic except for those corresponding to propyl methanoate with v {>=} 4. The V{sub m}{sup E} are positive in most mixtures except for those where v = 4, 5, 6, for V{sub m}{sup E}<0. There is a regular rise in H{sub m}{sup E} with v, while the increase in u produces a greater exothermicity in the mixing process, which becomes inverted for propyl butanoate. The variation in V{sub m}{sup E} with the chain length of the compounds of the mixtures studied is not regular since both the enthalpic and the volumetric effects are due to interactions of different nature, positive and negative. Interpretation of the behavior was assisted by applying the quantum-chemistry method COSMO-RS. This method describes qualitatively and quantitatively the contribution of the different types of interactions, electrostatic, van der Waals, and those due to the (Cl, Cl) bond in the dihalide, and the influence of the ester and dichloroalkane chains. This information was also useful to adequately modify the application of the UNIFAC group contribution model, proposing parameters for the Cl, Cl/carboxylate interaction that vary with the chain length of the compounds involved. With this modification, the results estimated by UNIFAC model can be considered good.

  6. Stoichiometry and local bond configuration of In{sub 2}S{sub 3}:Cl thin films by Rutherford backscattering spectrometry

    Energy Technology Data Exchange (ETDEWEB)

    Juma, Albert O., E-mail: jumaa@biust.ac.bw

    2016-10-15

    In{sub 2}S{sub 3} thin films deposited using chemical methods always contain residual elements from the precursors, which modify their properties. As buffer layers in solar cells, the residual elements in the In{sub 2}S{sub 3} layer affect the performance of these devices. The stoichiometry of In{sub 2}S{sub 3} thin films deposited by spray ion layer gas reaction (ILGAR) was studied as a function of the residual Cl from InCl{sub 3} precursor by varying the deposition parameters. The chemical formula was deduced from the elemental composition determined using Rutherford backscattering (RBS). Incomplete sulfurization of the precursor implies that residual Cl{sup −} remains bonded to the In{sup 3+} ions while some occupy interstitial and/or antisite positions in the In{sub 2}S{sub 3} matrix. This results in thin films with different stoichiometry, described by the formula In{sub 4}S{sub 6−x}Cl{sub 2x+2y}. This changes the local bond configuration and geometry and underpins the influence of residual Cl on the physical properties of In{sub 2}S{sub 3} thin films.

  7. Plasma etching of (Ba,Sr)TiO3 thin films using inductively coupled Cl2/Ar and BCl3/Cl2/Ar plasma

    International Nuclear Information System (INIS)

    Kim, Gwan-Ha; Kim, Kyoung-Tae; Kim, Dong-Pyo; Kim, Chang-Il

    2005-01-01

    BST thin films were etched with inductively coupled plasmas. A chemically assisted physical etch of BST was experimentally confirmed by ICP under various gas mixtures. After a 20% addition of BCl 3 to the Cl 2 /Ar mixture, resulting in an increased the chemical effect. As increases of RF power and substrate power, and decrease of working pressure, the ion energy flux and chlorine atoms density increased. The maximum etch rate of the BST thin films was 90.1 nm/min, and at the RF power, substrate power, and working pressure were 700 W, 300 W, and 1.6 Pa, respectively. It was proposed that sputter etching is dominant etching mechanism while the contribution of chemical reaction is relatively low due to low volatility of etching products

  8. [Analysis of H2S/PH3/NH3/AsH3/Cl2 by Full-Spectral Flame Photometric Detector].

    Science.gov (United States)

    Ding, Zhi-jun; Wang, Pu-hong; Li, Zhi-jun; Du, Bin; Guo, Lei; Yu, Jian-hua

    2015-07-01

    Flame photometric analysis technology has been proven to be a rapid and sensitive method for sulfur and phosphorus detection. It has been widely used in environmental inspections, pesticide detection, industrial and agricultural production. By improving the design of the traditional flame photometric detector, using grating and CCD sensor array as a photoelectric conversion device, the types of compounds that can be detected were expanded. Instead of a single point of characteristic spectral lines, full spectral information has been used for qualitative and quantitative analysis of H2S, PH3, NH3, AsH3 and Cl2. Combined with chemometric method, flame photometric analysis technology is expected to become an alternative fast, real-time on-site detection technology to simultaneously detect multiple toxic and harmful gases.

  9. DFT theoretical study of 7-R-3methylquinoxalin-2(1H)-thiones (R=H; CH3; Cl) as corrosion inhibitors in hydrochloric acid

    International Nuclear Information System (INIS)

    El Adnani, Z.; Mcharfi, M.

    2013-01-01

    Highlights: ► A theoretical study of three quinoxaline derivatives. ► We try to explain their experimental mild steel corrosion inhibition efficiencies. ► The solvent effect was also depicted using the PCM model. ► Most of the global reactivity descriptors agree well with the experimental results. ► The results show that the sulphur atom is probably the main adsorption site. - Abstract: Quantum chemical approach at B3LYP/6-31G(d,p) level of theory, was used to calculate some structural and electronic properties of three quinoxaline derivatives, recently reported as mild steel corrosion inhibitors in acidic media, to ascertain the correlation between their experimental inhibitive efficiencies and some of the computed parameters. The results of most of the global reactivity descriptors show that the experimental and theoretical studies agree well and confirm that Me-Q=S is a better inhibitor than Q=S and Cl-Q=S, respectively. In addition, the local reactivity, analyzed through Fukui functions, show that the sulphur atom will be the main adsorption site.

  10. Rb-intercalated C{sub 60} compounds studied by photoemission spectroscopies

    Energy Technology Data Exchange (ETDEWEB)

    Brambilla, A [INFM - Dipartimento di Fisica, Politecnico di Milano, p.za L. da Vinci 32, I-20133 Milan (Italy); Giovanelli, L [Sincrotrone Trieste S.C.p.A., Strada Statale 14, Km 163.5, I-34012 Basovizza, Trieste (Italy); Vilmercati, P [Sincrotrone Trieste S.C.p.A., Strada Statale 14, Km 163.5, I-34012 Basovizza, Trieste (Italy); Cattoni, A [INFM - Dipartimento di Fisica, Politecnico di Milano, p.za L. da Vinci 32, I-20133 Milan (Italy); Biagioni, P [INFM - Dipartimento di Fisica, Politecnico di Milano, p.za L. da Vinci 32, I-20133 Milan (Italy); Goldoni, A [Sincrotrone Trieste S.C.p.A., Strada Statale 14, Km 163.5, I-34012 Basovizza, Trieste (Italy); Finazzi, M [INFM - Dipartimento di Fisica, Politecnico di Milano, p.za L. da Vinci 32, I-20133 Milan (Italy); Duo, L [INFM - Dipartimento di Fisica, Politecnico di Milano, p.za L. da Vinci 32, I-20133 Milan (Italy)

    2005-06-15

    We report on a combined photoemission and inverse photoemission spectroscopy analysis on Rb{sub x}C{sub 60} compounds with different stoichiometries (0-bar x-bar 6). Apart from shifts and broadening of the spectral features associated to the different phase formed, we observe in the RbC{sub 60} phase the presence of the highest occupied molecular orbital (HOMO) shoulder and of its symmetric (with respect to the Fermi level) empty state. According to calculations, the metallicity of this phase and the presence of these electronic states may be taken as a fingerprint of the interplay between electron-electron and electron-phonon interactions in determining the electronic behavior of alkali metal fullerides.

  11. Effect of Polarization on the Mobility of C>60

    DEFF Research Database (Denmark)

    Volpi, Riccardo; Kottravel, Sathish; Nørby, Morten Steen

    2016-01-01

    We present a study of mobility field and temperature dependence for C60 with Kinetic Monte Carlo simulations. We propose a new scheme to take into account polarization effects in organic materials through atomic induced dipoles on nearby molecules. This leads to an energy correction for the singl...

  12. Spectroscopy of transmission resonances through a C>60 junction

    DEFF Research Database (Denmark)

    Schneider, N. L.; Néel, N.; Andersen, Nick Papior

    2015-01-01

    Electron transport through a single C60 molecule on Cu(1 1 1) has been investigated with a scanning tunnelling microscope in tunnelling and contact ranges. Single-C60 junctions have been fabricated by establishing a contact between the molecule and the tip, which is reflected by a down......-shift in the lowest unoccupied molecular orbital resonance. These junctions are stable even at elevated bias voltages enabling conductance measurements at high voltages and nonlinear conductance spectroscopy in tunnelling and contact ranges. Spectroscopy and first principles transport calculations clarify...

  13. The electrical properties of thin films of TiNsub(x) and TiCsub(x)

    International Nuclear Information System (INIS)

    Maayer, P.J.P. De; Mackenzie, J.D.

    1975-01-01

    Thin films of metallically conductive titanium mononitride and carbide were prepared by means of electron beam evaporation. The composition of the samples could be changed over appreciable ranges by introducing nitrogen in the system or adding carbon to the pure starting material, respectively. The transport properties of the resulting compounds were studied as a function of nonstoichiometry and defect structure. A plausible explanation for the different behaviour of the films compared to corresponding bulk samples is given and a correlation between the change in electron concentration and the electron transfer theory is presented. (orig.) [de

  14. Adsorption of Krypton and Cyclopentane on C.sub.60./sub.: An Experimental Study

    Czech Academy of Sciences Publication Activity Database

    Rathouský, Jiří; Zukal, Arnošt

    2000-01-01

    Roč. 8, 4/5 (2000), s. 337-350 ISSN 1064-122X R&D Projects: GA ČR GA203/95/1228 Institutional research plan: CEZ:AV0Z4040901; CEZ:A54/98:Z4-040-9-ii Subject RIV: CF - Physical ; Theoretical Chemistry Impact factor: 0.846, year: 2000

  15. Near-infrared laser-induced decomposition of C.sub.60./sub. dissolved in toluene

    Czech Academy of Sciences Publication Activity Database

    Juha, Libor; Ehrenberg, B.; Couris, S.; Koudoumas, E.; Hamplová, Věra; Pokorná, Zdeňka; Müllerová, Andrea; Pavel, Miroslav

    2000-01-01

    Roč. 8, 4-5 (2000), s. 319-336 ISSN 1064-122X R&D Projects: GA MŠk ME 328 Institutional research plan: CEZ:AV0Z1010914 Subject RIV: BM - Solid Matter Physics ; Magnetism Impact factor: 0.846, year: 2000

  16. Study of molecular dynamics of bornyl chloride C{sub 10}H{sub 17}Cl; Badania dynamiki molekularnej chlorku bornylu, C{sub 10}H{sub 17}Cl

    Energy Technology Data Exchange (ETDEWEB)

    Holderna-Natkaniec, K.; Wasicki, J.W. [Univ. A. Mickiewicza, Poznan (Poland); Natkaniec, I. [Lab. of Neutron Physics, Joint Inst. for Nuclear Research, Dubna (Joint Institute for Nuclear Research (JINR))

    1995-12-31

    Inelastic incoherent neutron scattering as well as NMR methods have been used for the study of molecular dynamics of bornyl chloride. The temperature dependence of spin-lattice relaxation time has been determined. The different type of molecular reorientations have been postulated in three terpene phases existed in 10-186 K temperature range. 5 refs, 3 figs.

  17. Processing Th C{sub 2} - UC{sub 2} fuel extracted from high temperature reactors HTGCR; Etude du traitement des combustibles Th C{sub 2} - UC{sub 2} issus de reacteurs a haute temperature

    Energy Technology Data Exchange (ETDEWEB)

    Derrien, C; Lessart, P; Pianezza, E; Verry, C; Villain, G [Commissariat a l' Energie Atomique, Saclay (France). Centre d' Etudes Nucleaires

    1969-07-01

    The object of this investigation is solubilisation head-end (from crushing and grinding phase to non included first purification phase) of pulverulent ({sup 233}U/{sup 232}Th)C{sub 2} (200 - 500 microns diameter) contained in a graphite matrix extracted from a 4.10{sup 13} n.cm{sup -2}.s{sup -1} thermalized neutrons average flux with an irradiation of 80000 MWjT{sup -1} HTGCR reactor. After having succinctly described different bibliographic processes we have chosen the burn - leach of reactor fuel and graphite matrix containing it. The technology of burner is original in nuclear field and still more by utilizing ultra-sounds to intensify burning reaction and to minimize the weight of unburnables. The mixture of ThO{sub 2}, U{sub 3}O{sub 8}, and fission products oxides is solubilized by boiling HNO{sub 3} 13 M + HF 0.05 M. This process is profit-learning in a thorium recuperation and reprocessing point of view. In the contrary-case it would be interesting to consider a dry-process which would permit to separate solid ThF{sub 4} from gaseous UF{sub 6}. (authors) [French] Cette etude a pour objet le traitement initial de mise en solution ou 'head-end' (allant de la phase broyag-concassage a la phase de premiere purification exclue) d'un combustible ({sup 233}U/{sup 232}Th)C{sub 2} pulverulent (de 200 a 500 {mu} de diametre) contenu dans une matrice de graphite issu d'un reacteur HTGCR surgenerateur a neutrons thermiques de flux moyen 4. l0{sup 13} n.cm{sup -2}.s{sup -1} et taux d'irradiation 80000 MWjT{sup -1}. Apres exposition succincte des differents procedes bibliographiques decrits, nous avons finalement choisi le traitement par combustion-attaque ('Burn-Leach') du combustible et de la matrice etanche graphite qui le contient. La technologie du bruleur est originale dans le domaine nucleaire d'autant qu'elle utilise les ultra-sons pour ameliorer le rendement de la reaction de combustion et reduire au minimum le poids des imbrules. Le melange ThO{sub 2}, U{sub 3}O{sub 8}, oxydes de produits de fission divers est attaque par une solution HNO{sub 3} 13 M + HF 0.05 M a l'ebullition. Ce procede est rentable dans une optique de recuperation et recyclage du thorium, dans le cas contraire, il serait alors interessant d'envisager un procede par voie seche qui permettrait de separer le thorium sous forme de ThF{sub 4} solide, avec ou sans recuperation du fluor contenu, de UF{sub 6} gazeux. (auteurs)

  18. Alkali/TX{sub 2} catalysts for CO/H{sub 2} conversion to C{sub 1}-C{sub 4} alcohols. Final technical progress report, September 1, 1988--August 31, 1991

    Energy Technology Data Exchange (ETDEWEB)

    Klier, K.; Herman, R.G.; Richards-Babb, M.; Bastian, R.; Kieke, M.

    1993-03-01

    The objective of this research is to determine the patterns of variations of catalyst activity and selectivity for the synthesis of alcohols from H{sub 2}/CO synthesis gas. Since the source of carbon can be coal-derived synthesis gas, this research makes a contribution to the technology for high quality clean transportation fuels and for basic chemicals from coal. Catalysts prepared were principally based on MoS{sub 2}, RuS{sub 2}, TaS{sub 2}, and NbS{sub 2}. Catalytic testing of these materials was carried out both before and after surface doping with Cs. In alcohol synthesis activation of hydrogen by the catalyst surface is essential. Knowledge of transition metal disulfide surface properties is important before the mechanism of hydrogen dissociation can be addressed. The electronic structures of MoS{sub 2}, RuS{sub 2}, and NbS{sub 2} were studied both theoretically and experimentally. Experimental valence bands were obtained by high resolution electron spectroscopy for chemical analysis (HR-ESCA, also referred to as x-ray photoelectron spectroscopy) and theoretical valence bands were calculated using solid state extended Hueckel theory. Comparison of two-dimensional (2-D) MoS{sub 2} theoretical valence bands with the experimental HR-ESCA valence bands of polycrystalline MoS{sub 2} led to parametrization of the S 3s, S 3p, and Mo 4d atomic ionization potentials and Slater-type coefficients and exponents. The S 3s and S 3p parameters obtained for MoS{sub 2} were used to obtain the NbS{sub 2} and RuS{sub 2} theoretical valence bands.

  19. Alkali/TX{sub 2} catalysts for CO/H{sub 2} conversion to C{sub 1}-C{sub 4} alcohols. Technical progress report, March 1989--August 1989

    Energy Technology Data Exchange (ETDEWEB)

    Klier, K.; Herman, R.G.; Bastian, R.D.; Flanagan, K.L.

    1989-12-31

    Ruthenium disulfide catalysts have been synthesized, tested, and characterized during this period of research. It was observed that both the undoped and Cs-doped RuS{sub 2} catalysts produced alcohols and lower amounts of hydrocarbons from H{sub 2}/CO = 1.0 synthesis gas at temperatures above 300{degree}C. Calcination and catalytic testing resulted in partial reduction of the RuS{sub 2} to Ru{sup o}. Calcination under H{sub 2}S prevented the partial reduction of the RuS{sub 2} catalyst, but subsequent catalytic testing again resulted in the formation of a quantity of Ru{sup o}. A Cs-doped RuS{sub 2} catalyst was prepared, but it might have had too high of a loading of Cs. Upon testing, a lower activity was observed for the doped catalyst compared with the undoped catalyst, but the alcohol selectivity was the same for the two catalysts.

  20. Densities and viscosities of binary mixtures of {l_brace}dimethylsulfoxide+aliphatic lower alkanols (C{sub 1}-C{sub 3}){r_brace} at temperatures from T=303.15K to T=323.15K

    Energy Technology Data Exchange (ETDEWEB)

    Bhuiyan, M.M.H. [Department of Chemistry, University of Dhaka, Dhaka 1000 (Bangladesh)]. E-mail: bhuiyan_du@yahoo.com; Ferdaush, J. [Youngone Central Laboratory, Youngone Hi-Tech Sportswear Ind. Ltd, Dhaka Export Processing Zone, Savar, Dhaka (Bangladesh); Uddin, M.H. [Department of Applied Physics and Chemistry, University of Electro-Communications, 1-5-1 Chofu-shi, Chofugawaka, Tokyo (Japan)

    2007-05-15

    Densities and viscosities for dimethylsulfoxide (DMSO) with methanol, ethanol, 1-propanol, and 2-propanol have been measured as a function of mole fraction at T=(303.15, 308.15, 313.15, 318.15, and 323.15)K and atmospheric pressure. From the measurements, excess molar volumes (V{sub m}{sup E}), excess viscosities ({eta}{sup E}), and Grunberg and Nissan interaction parameters ({epsilon}) have been calculated. The excess parameters are fitted to a Redlich-Kister equation. Excess molar volumes (V{sub m}{sup E}) are negative for (DMSO+methanol, +ethanol) systems throughout the whole range of composition. The (DMSO+1-propanol) system shows both positive and negative excess molar volumes and (DMSO+2-propanol) shows positive excess molar volume, hardly any negative value is observed in alcohol rich-region. The excess viscosities and interaction parameters of all the mixtures are negative except for the (DMSO+methanol) system which is positive.

  1. Ambipolar charge carrier transport in organic semiconductor blends of C{sub 60} and CuPc; Ambipolarer Ladungstransport in organischen Halbleiter-Mischschichten bestehend aus C{sub 60} und CuPc

    Energy Technology Data Exchange (ETDEWEB)

    Bronner, Markus

    2008-06-20

    In this work ambipolar charge carrier transport is realised in organic field effect transistors using mixtures of p-conductive copper phthalocyanine and n-conductive buckminster fullerene as active layer. These blends are known from research on organic solar cells and can be considered as a model system for ambipolar transport. The field effect mobilities for electrons and holes can be adjusted by the variation of the mixing ratio. Thereby balanced mobilities for both charge carrier types are possible. In this work the variation of mobility, threshold voltage and electronic energy levels with the mixing ratio is discussed. The charge carrier mobilities are strongly reduced upon dilution of the respective conducting phase by the other species. This shows that transport of each carrier species occurs by percolation through the respective phase in the blend. A strong correlation between contact resistance and mobility indicates that carrier injection is diffusion limited. A charge redistribution in the copper phthalocyanine causes a hole accumulation at the organic/organic interface and affects thereby the threshold voltage for holes. The electronic structure was investigated by photoelectron spectroscopy. It was found that there is no chemical reaction between the different materials. The common work function of these blends changes linearly between the work functions of the neat materials. Moreover, a constant ionisation potential for the highest occupied molecular orbitals of the two materials and the core levels is obtained. Furthermore ambipolar inverters using mixed organic semiconductor layers were made and compared to complementary inverters consisting of discrete p- and n-channel transistors. The experimental findings and concomitant simulations demonstrate the need for balanced electron and hole mobilities in order to achieve symmetric inverter characteristics. However, they also reveal the superior performance of true complementary logic inverters towards their ambipolar pendants. Also the potential distribution inside the channel of the transistors was measured and simulated. It was found that the potential is not only given by the applied drain and gate voltages but also by the charge carriers in the channel. In contrast to all present publications there is no recombination of electrons and holes in the channel. Hence, there are regions in the channel where both electrons and holes are accumulated. (orig.)

  2. Deactivation in Continuous Deoxygenation of C>18-Fatty Feedstock over Pd/Sibunit

    DEFF Research Database (Denmark)

    Madsen, Anders Theilgaard; Rozmysłowicz, Bartosz; Mäki-Arvela, Päivi

    2013-01-01

    Catalytic continuous deoxygenation of stearic acid, ethyl stearate and tristearin without any solvents was investigated using Pd/Sibunit as a catalyst in a trickle bed reactor at 300 °C. The main emphasis was to investigate the effect of gas atmosphere and catalyst deactivation. In addition....... The relative ratios between stearic acid, ethyl stearate and tristearin conversions to alkanes after 3 days time-on-stream were 2.8/2.3/1.0, respectively using 5 % H2/Ar as a gas atmosphere, whereas rapid catalyst deactivation occurred with all substrates under H2-lacking atmosphere. The spent catalyst......’s specific surface area profile along the downward reactor was maximum in the middle of the catalyst beds with the highest pore shrinking in the beginning and at the end of the reactor catalyst segments in the case of stearic acid and tristearin deoxygenation whereas that decreased consecutively as ethyl...

  3. Reductive coupling of carbon monoxide to C{sub 2} products. Progress report, May 1990--November 1991

    Energy Technology Data Exchange (ETDEWEB)

    Templeton, J.L.

    1991-08-01

    We first prepared Tp{prime}(CO){sub 2}W{equivalent_to}CH from a conversion of the cationic phosphonium carbyne Tp{prime}(CO){sub 2}W{equivalent_to}CPMe{sub 3}+ to a neutral carbene by hydride addition at carbon. Removal of PMe{sub 3} with a Lewis acid trap yielded milligram quantities of the desired terminal carbyne. More recently we have prepared a silylcarbyne precursor which reacts with Bu{sub 4}NF in wet THF to form substantial amounts of the CH carbyne. Dimerization to form an unusual vinylidene bridged complex is a facile decomposition route which consumes the Tp{prime}(CO){sub 2}M{equivalent_to}CH monometer for both M=MO and M=W,. Preparation of other carbyne complexes has been achieved using Tp{prime}(CO){sub 2}W{equivalent_to}C-Cl as a reagent. Another carbyne derivative was synthesized from Tp{prime}(CO){sub 2}M{equivalent_to}C-Cl by adding K[CpFe(Co){sub 2}] to displace the chloride. Organometallic products formed from the reaction of an electrophilic iron carbene complex with nitrosoarenes or azobenzene reflect net insertion of the ArN-X moiety into the Fe=CHAr bond. Cp(CO){sub 2}Fe-O-N(Ar{prime})=CHAr+ and Cp(CO){sub 2}FeN(Ph)-N(Pha)=CHAr+ have been isolated and spectroscopically characterized. More promising results for long term progress in building electrophilic nitrene complexes have been achieved with Group VI reagents. Simple methods for generating Tp{prime}(CO){sub 2}W=NHR for R= Ar and Bu{sup t} are encouraging. Furthermore, removal of H{sup minus} from the amido ligand with either I{sub 2} or [Ph{sub 3}C][BF{sub 4}] provides access to cationic nitrene complexes.

  4. Identification of C>5+ extraband of butyrylcholinesterase and two protein bands cathodic to it

    OpenAIRE

    F. D. Suyatna; R. Setiabudy; O. Tjandra; E. Herwana

    2001-01-01

    Electrophoresis of human plasma yields 4 butyrylcholinesterase (BChE) protein bands, i.e. C1, C2, C3, C4 and in some individuals also an extraband C5+. In addition to that other protein bands called "S" bands are also invariably detected. In order to know whether the C5+ and the "S" bands are related to the BChE protein, we have carried out immunological and peptide mapping studies on these proteins. The immunology approach was done by raising polyclonal antibodies against each protein bands ...

  5. A new fullerene network phase obtained from C.sub.70./sub. at high-pressure and high-temperature

    Czech Academy of Sciences Publication Activity Database

    Marques, L.; Skorokhod, Yuriy; Soares, R.

    2015-01-01

    Roč. 9, č. 9 (2015), s. 535-538 ISSN 1862-6254 Institutional support: RVO:68378271 Keywords : fullerene s * high-pressure synthesis * X-ray diffraction * density functional calculations Subject RIV: BM - Solid Matter Physics ; Magnetism Impact factor: 2.578, year: 2015

  6. Primary spondylolysis of the axis vertebra (C/sub 2/) in the children, including one with pyknodysostosis

    Energy Technology Data Exchange (ETDEWEB)

    Currarino, G.

    1989-08-01

    This report describes 3 children with a cleft in the pedicles of the second cervical vertebra of uncertain cause. One of these patients had pyknodysostosis. Previous instances of such defects in the literature are reviewed with some considerations on the possible nature of the lesion. (orig.).

  7. Low night temperature effect on photosynthate translocation of two C/sub 4/ grasses. [Echinochloa crus-galli; Eleusine indica

    Energy Technology Data Exchange (ETDEWEB)

    Potvin, C.; Strain, B.R.; Goeschl, J.D.

    1985-01-01

    Translocation of assimilates in plants of Echinochloa crus-galli, from Quebec and Mississippi, and of Eleusine indica from Mississippi was monitored, before and after night chilling, using radioactive tracing with the short-life isotope /sup 11/C. Plants were grown at 28/sup 0//22/sup 0/C (day/night temperatures) under either 350 or 675 ..mu..l . l/sup -1/ CO/sub 2/. Low night temperature reduced translocation mainly by increasing the turn-over times of the export pool. E. crus-galli plants from Mississippi were the most susceptible to chilling; translocation being completely inhibited by exposure for one night to 7/sup 0/C at 350 ..mu..l . l/sup -1/ CO/sub 2/. Overall, plants from Quebec were the most tolerant to chilling-stress. For plants of all three populations, growth under CO/sub 2/ enrichment resulted in higher /sup 11/C activity in the leaf phloem. High CO/sub 2/ concentrations also seemd to buffer the transport system against chilling injuries.

  8. Symmetry-selected spin-split hybrid states in C->60/ferromagnetic interfaces

    DEFF Research Database (Denmark)

    Li, Dongzhe; Barreteau, Cyrille; Kawahara, Seiji Leo

    2016-01-01

    ferromagnetic surfaces: bcc-Cr(001), bcc-Fe(001), bcc-Co(001), fcc-Co(001), and hcp-Co(0001). We show that the adsorption geometry of the molecule with respect to the surface crystallographic orientation of the magnetic substrate as well as the strength of the interaction play a crucial role in the spin...... tunneling spectroscopy measurements on single C60 adsorbed on Cr(001) and Co/Pt(111) also confirm that the symmetry both of the substrate and of the molecular conformation has a strong influence on the induced spin polarization. Our finding may give valuable insights for further engineering of spin...

  9. Electrochemical nanostructuring of fullerene films-spectroscopic evidence for C.sub.60./sub. polymer formation and hydrogenation

    Czech Academy of Sciences Publication Activity Database

    Krause, M.; Deutsch, D.; Janda, Pavel; Kavan, Ladislav; Dunsch, L.

    2005-01-01

    Roč. 7, č. 18 (2005), s. 3179-3184 ISSN 1463-9076 R&D Projects: GA MŠk(CZ) LC510; GA AV ČR IAA4040306 Institutional research plan: CEZ:AV0Z40400503 Keywords : field-effect transistor * thin films * fabrications * phases Subject RIV: CG - Electrochemistry Impact factor: 2.519, year: 2005

  10. VHMPID RICH prototype using pressurized C{sub 4}F{sub 8}O radiator gas and VUV photon detector

    Energy Technology Data Exchange (ETDEWEB)

    Acconcia, T.V. [UNICAMP, University of Campinas, Campinas (Brazil); Agócs, A.G. [Wigner RCP of the HAS, Budapest (Hungary); Barile, F. [INFN Sezione di Bari and Universitá degli Studi di Bari, Dipartimento Interateneo di Fisica M. Merlin, Bari (Italy); Barnaföldi, G.G. [Wigner RCP of the HAS, Budapest (Hungary); Bellwied, R. [University of Houston, Houston (United States); Bencédi, G. [Wigner RCP of the HAS, Budapest (Hungary); Bencze, G., E-mail: Gyorgy.Bencze@cern.ch [Wigner RCP of the HAS, Budapest (Hungary); Berényi, D.; Boldizsár, L. [Wigner RCP of the HAS, Budapest (Hungary); Chattopadhyay, S. [Saha Institute, Kolkata (India); Chinellato, D.D. [University of Houston, Houston (United States); Cindolo, F. [University of Salerno, Salerno (Italy); Cossyleon, K. [Chicago State University, Chicago, IL (United States); Das, D.; Das, K.; Das-Bose, L. [Saha Institute, Kolkata (India); Dash, A.K. [UNICAMP, University of Campinas, Campinas (Brazil); D' Ambrosio, S. [University of Salerno, Salerno (Italy); De Cataldo, G. [INFN Sezione di Bari and Universitá degli Studi di Bari, Dipartimento Interateneo di Fisica M. Merlin, Bari (Italy); De Pasquale, S. [University of Salerno, Salerno (Italy); and others

    2014-12-11

    A small-size prototype of a new Ring Imaging Cherenkov (RICH) detector using for the first time pressurized C4F8O radiator gas and a photon detector consisting of MWPC equipped with a CsI photocathode has been built and tested at the PS accelerator at CERN. It contained all the functional elements of the detector proposed as Very High Momentum Particle Identification (VHMPID) upgrade for the ALICE experiment at LHC to provide charged hadron track-by-track identification in the momentum range starting from 5 potentially up to 25 GeV/c. In the paper the equipment and its elements are described and some characteristic test results are shown.

  11. Experimental and theoretical study of X-ray absorption around the chlorine L edge in vinyl chloride

    Energy Technology Data Exchange (ETDEWEB)

    Kawerk, Elie, E-mail: elie.kawerk@etu.upmc.fr [Université Pierre et Marie Curie, Laboratoire de Chimie Physique-Matière et Rayonnement, UMR 7614, 11 rue Pierre et Marie Curie, 75231 Paris Cedex 05 (France); Université Libanaise, Faculté des Sciences II Fanar, Laboratoire de Physique Appliquée, 90656 Jdeidet el Metn (Lebanon); Carniato, Stéphane [Université Pierre et Marie Curie, Laboratoire de Chimie Physique-Matière et Rayonnement, UMR 7614, 11 rue Pierre et Marie Curie, 75231 Paris Cedex 05 (France); Iwayama, Hiroshi; Shigemasa, Eiji [Ultraviolet Synchrotron Orbital Radiation Facility, Institute for Molecular Science, Okazaki 444-8585 (Japan); Piancastelli, Maria Novella [Université Pierre et Marie Curie, Laboratoire de Chimie Physique-Matière et Rayonnement, UMR 7614, 11 rue Pierre et Marie Curie, 75231 Paris Cedex 05 (France); Wassaf, Joseph; Khoury, Antonio [Université Libanaise, Faculté des Sciences II Fanar, Laboratoire de Physique Appliquée, 90656 Jdeidet el Metn (Lebanon); Simon, Marc [Université Pierre et Marie Curie, Laboratoire de Chimie Physique-Matière et Rayonnement, UMR 7614, 11 rue Pierre et Marie Curie, 75231 Paris Cedex 05 (France)

    2013-02-15

    Highlights: ► We measured the X-ray absorption spectrum of C{sub 2}H{sub 3}Cl around the chlorine L edge. ► Ab-initio calculations of the spectrum shed light on eventual electronic resonances. ► Vibrational substructures for particular core excited states are considered. ► The potential energy surfaces of the core excited electronic states are evaluated. ► Sharp or narrow spectral bands are associated to bound or dissociative surfaces. -- Abstract: We present a combined experimental and theoretical study of the high-resolution chlorine L edge X-ray absorption spectrum in gas-phase vinyl chloride (C{sub 2}H{sub 3}Cl). With the help of ab-initio calculations, we interpret the experimental spectrum and attribute each band to its corresponding electronic transitions terminating at states characterized by an either binding or dissociative potential energy surface (PES). Vibrational substructures in some specific core-excited electronic states are taken into account.

  12. Rate Constants for the Reactions of OH with CH(sub 3)Cl, CH(sub 2) C1(sub 2), CHC1(sub 3)and CH(sub 3)Br

    Science.gov (United States)

    Hsu, H-J.; DeMore, W.

    1994-01-01

    Rate constants for the reactions of OH with CH3C1, CH2Cl2, CHCl3 and CH3Br have been measured by a relative rate technique in which the reaction rate of each compound was compared to that of HFC-152a (CH3CHF2)and for CH2Cl2, HFC-161 (CH3CH2F).

  13. Die kunjugative Verbrückung metallorganischer Reaktionszentren Heterozweikernkomplexen [(OC)3ClRe(.mu.-L)MCl(C5Me5)]+, M=Rh oder Ir Spektroskopische Konsequenzen reduktiver Aktivierung

    Czech Academy of Sciences Publication Activity Database

    Kaim, W.; Scheiring, T.; Weber, M.; Fiedler, Jan

    2004-01-01

    Roč. 630, - (2004), s. 1883-1893 ISSN 0044-2313 R&D Projects: GA MŠk OC D15.10; GA MŠk OC D14.20 Institutional research plan: CEZ:AV0Z4040901 Keywords : electrochemistry * iridium * rhenium Subject RIV: CF - Physical ; Theoretical Chemistry Impact factor: 1.086, year: 2004

  14. Determination of water quality of ground water in selected Payatas residential areas using ion-selective electrodes (ISE) and atomic absorption spectroscopy (AAS) (determination of NO3, Cl, Pb, Cd, Zn)

    International Nuclear Information System (INIS)

    Tahir, Samsudin A.; Roque, Willie P.; Arididon, Bonifacio D. Jr.; Gardon, Ruel W.

    2003-01-01

    This study aims to determine the water-soluble ions using ion-selective electrodes (ISE) and trace metals using atomic absorption spectroscopy (AAS). Seven water samples were chosen from the thirteen sites, which were gathered from the selected Payatas residential areas in Quezon City. For the trace metals the lowest detection of AAS in lead was obtained in La Brea site and was found to be -0.5 ppm. Lead content has a value of -0.04 ppm and was found to be below the detection limit of 0.1 ppm. The remaining sites obtained high value of lead concentrations in AAS reading. The range of concentration for lead was from 0.5 ppm for La Brea site to 1.4 ppm for Velasco site. The cadmium as trace metal in groundwater samples from Payatas residential area was found to be below the lowest limit of detection ( 3 which is 15.6 ppm and it was obtained by the used of ion selective electrodes (ISE) Horiba model type. Second to it was the La Brea site, which is 10.04 ppm All the other samples do not exceeds to the maximum allowable concentration of nitrate (50.0 ppm), and it ranged from 4.10 ppm for open-well site to 15.6 ppm for Lopez site. In chloride determination, Lagro High School obtained a reading of 57.6 ppm using ISE and it was the highest concentration amount present in seven samples. Next to it was the Ungrin site (36.8 ppm), samples ranged from 6.7 ppm for La Brea site to 57.6 ppm for Lagro high school site. All the samples do not exceeds to the maximum allowable concentration for chloride, which is 250 ppm. (Authors)

  15. Pd(II) catalyzed transformation of Schiff bases in complexes of the type trans-[PdCl2(NH2Ar-X)(2)] (X = H, CH3, Cl): Reactivity with aldehydes and Heck coupling reaction

    Czech Academy of Sciences Publication Activity Database

    Kumari, N.; Yadav, V. K.; Záliš, Stanislav; Mishra, L.

    2012-01-01

    Roč. 51, č. 4 (2012), s. 554-563 ISSN 0376-4710 Institutional support: RVO:61388955 Keywords : Schiff base * Palladium * crystal structure Subject RIV: CG - Electrochemistry Impact factor: 0.787, year: 2012

  16. Fissioning of nonlinear ion-acoustic rarefactive pulse in a homogeneous quiescent plasma

    International Nuclear Information System (INIS)

    Saxena, Y.C.; Mattoo, S.K.; Sekar, A.N.

    1982-01-01

    A finite amplitude rarefactive ion-acoustic wave is observed to fission resulting in two minima. After fissioning the two minima travel at different speeds, one at 0.8 Csub(s) and the other at 1.2 Csub(s), where Csub(s) is the ion-acoustic speed. (author)

  17. EPR study of the reactions of tumour and normal tissues under ionizing radiation

    International Nuclear Information System (INIS)

    Rikhireva, G.T.; Pulatova, M.K.; Turganov, M.M.; Pal'mina, N.P.; Burlakova, E.B.

    1978-01-01

    Data on the EPR spectrum characteristics of irradiated tissues of tumour-free animals and animals with tumour are presented. Mice of the Csub(3)Hsub(A) line were used in the experiments. Hepatoma was subcutaneously transplanted with the suspension of tumour tissue reduced to fragments. Animals were killed in 6-8 days after transplantation and in the case of tumour-free animals liver was immediately isolated while in the case of animals with tumour isolated were liver and tumour. Tissues cut with scissors were frozen in liquid nitrogen. Tissue samples were exposed to 60 Co at 1 Mrad dose and -196 deg C. On the base of the data it has been concluded: firstly, there are differences between the EPR spectra of normal and tumour tissue samples irradiated at -196 deg C. Asymmetryc signal with Δ H=Ge and g=2.0005 (''tumour signal'') is typical only for the EPR spectra of tumour and liver tissues of the animal with tumour. Thus, in the -author's opinion, irradiation use turns out to be useful for detecting the difference between the normal and tumour tissues. Secondly, ''tumour signal'' intensity changes after ionol incorporation into animal organism, used as a modificator of tissue sensitivity to the irradiation effect

  18. Photoelectron and photodissociation studies of free atoms and molecules, using synchrotron radiation

    Energy Technology Data Exchange (ETDEWEB)

    Medhurst, L.J.

    1991-11-01

    High resolution synchrotron radiation and Zero-Kinetic-Energy Photoelectron spectroscopy were used to study two-electron transitions in atomic systems at their ionization thresholds. Using this same technique the core-ionized mainline and satellite states of N{sub 2} and CO were studied with vibrational resolution. Vibrationally resolved synchrotron radiation was used to study the dissociation of N{sub 2}, C{sub 2}H{sub 4}, and CH{sub 3}Cl near the N 1s and C 1s thresholds. The photoelectron satellites of the argon 3s, krypton 4s and xenon 4d subshells were studied with zero kinetic energy photoelectron spectroscopy at their ionization thresholds. In all of these cases, satellites with lower binding energies are enhanced at their thresholds while those closer to the double ionization threshold are suppressed relative to their intensities at high incident light energies.

  19. Magnetic studies reveal near-perfect paramagnetism in the molecular semiconductor vanadyl phthalocyanine (C{sub 32}H{sub 16}N{sub 8}VO)

    Energy Technology Data Exchange (ETDEWEB)

    Wang, Zhengjun [Department of Physics and Astronomy, West Virginia University, Morgantown, WV 26506-6315 (United States); Pi, Li [High Magnetic Field Laboratory, Chinese Academy of Sciences and University of Science and Technology of China, Hefei 230031 (China); Seehra, Mohindar S., E-mail: mseehra@wvu.edu [Department of Physics and Astronomy, West Virginia University, Morgantown, WV 26506-6315 (United States); Bindra, Jasleen; Van Tol, Hans; Dalal, Naresh S. [National High Magnetic Field Laboratory, and Department of Chemistry and Biochemistry, Florida State University, Tallahassee, FL 32306 (United States)

    2017-01-15

    Temperature (0.5–300 K) and magnetic field (H up to 90 kOe) dependences of the magnetization (M) of a powder sample of vanadyl phthalocyanine (VOPc) having the Phase II-triclinic structure are measured and analyzed. The data of χ = M/H vs. T measured in H = 1 kOe fit the modified Curie-Weiss (CW) law, χ = χ{sub o}+C/(T−θ), with C = 6.266×10{sup −4} emuK/gOe, θ = −0.1 K and χ{sub o} = −9.3×10{sup −7} emu/gOe. The Curie constant C yields magnetic moment μ = 1.704 μ{sub B}, S = 1/2, and g = 1.967 characteristic of VO{sup 2+}. The magnitude of θ = −0.1 K signifying very weak inter-ion antiferromagnetic exchange coupling is supported by the analysis of the variable frequency (9.8–336 GHz) electron paramagnetic resonance data. The isothermal data of M vs. H at ten temperatures between 0.5 K and 300 K when plotted as M vs. H/(T+0.1) collapses on to a single curve given by M = M{sub o}tanh {gμ_BH/[2k_B(T+0.1)]} with M{sub o} = Ngμ{sub B}S = 9.48 emu/g expected for S = 1/2 system, thus signifying near perfect paramagnetism in VOPc. - Highlights: • Magnetization M vs. temperature T from 0.5 K to 300 K in H = 1 kOe is reported. • M vs. T data fit Curie-Weiss law with θ = −0.1 K, S = 1/2, &g = 1.967 for VO{sup 2+}. • Isothermal M vs. H data (H up to 90 kOe) for ten T from 0.5 K to 300 K is reported. • M vs. H/(T−θ) plot for various T fit a single Brillouin function curve for S = 1/2. • Analysis of magnetic and EPR data in VOPc shows near perfect S = 1/2 paramagnetism.

  20. Investigation of the swelling behavior of cationic exchange resins saturated with Na{sup +} ions in a C{sub 3}S paste

    Energy Technology Data Exchange (ETDEWEB)

    Lafond, E. [CEA, DEN, DTCD, SPDE, F-30207 Bagnols-sur-Cèze cedex (France); Cau Dit Coumes, C., E-mail: celine.cau-dit-coumes@cea.fr [CEA, DEN, DTCD, SPDE, F-30207 Bagnols-sur-Cèze cedex (France); Gauffinet, S. [UMR5209 Institut Carnot de Bourgogne, Université de Bourgogne Dijon, Faculté des Sciences Mirande, 9 Avenue Alain Savary, BP 47870, 21078 Dijon cedex (France); Chartier, D. [CEA, DEN, DTCD, SPDE, F-30207 Bagnols-sur-Cèze cedex (France); Le Bescop, P. [CEA, DEN, DPC, SECR, F-91192 Gif-sur-Yvette (France); Stefan, L. [AREVA, Back End Business Group, Dismantling & Services, 1 place Jean Millier, 92084 Paris La Défense (France); Nonat, A. [UMR5209 Institut Carnot de Bourgogne, Université de Bourgogne Dijon, Faculté des Sciences Mirande, 9 Avenue Alain Savary, BP 47870, 21078 Dijon cedex (France)

    2015-03-15

    Ion exchange resins (IERs) are widely used by the nuclear industry to decontaminate radioactive effluents. Spent products are usually encapsulated in cementitious materials. However, the solidified waste form can exhibit strong expansion, possibly leading to cracking, if the appropriate binder is not used. In this work, the interactions between cationic resins in the Na{sup +} form and tricalcium silicate are investigated during the early stages of hydration in order to gain a better understanding of the expansion process. It is shown that the IERs exhibit a transient swelling of small magnitude due to the decrease in the osmotic pressure of the external solution. This expansion, which occurs just after setting, is sufficient to damage the material which is poorly consolidated for several reasons: low degree of hydration, precipitation of poorly cohesive sodium-bearing C–S–H, and very heterogeneous microstructure with zones of high porosity.

  1. Co-generation of synthesis gas and C{sub 2+} hydrocarbons from methane and carbon dioxide in a hybrid catalytic-plasma reactor: A review

    Energy Technology Data Exchange (ETDEWEB)

    Istadi; Nor Aishah Saidina Amin [Universiti Teknologi Malaysia, Johor Bahru (Malaysia). Chemical Reaction Engineering Group (CREG), Faculty of Chemical and Natural Resources Engineering

    2006-03-15

    The topics on conversion and utilization of methane and carbon dioxide are important issues in tackling the global warming effects from the two greenhouse gases. Several technologies including catalytic and plasma have been proposed to improve the process involving conversion and utilization of methane and carbon dioxide. In this paper, an overview of the basic principles, and the effects of CH{sub 4}/CO{sub 2} feed ratio, total feed flow rate, discharge power, catalyst, applied voltage, wall temperature, and system pressure in dielectric-barrier discharge (DBD) plasma reactor are addressed. The discharge power, discharge gap, applied voltage and CH{sub 4}/CO{sub 2} ratio in the feed showed the most significant effects on the reactor performance. Co-feeding carbon dioxide with the methane feed stream reduced coking and increased methane conversion. The H{sub 2}/CO ratio in the products was significantly affected by CH{sub 4}/CO{sub 2} ratio. The synergism of the catalyst placed in the discharge gap and the plasma affected the products distribution significantly. Methane and carbon dioxide conversions were influenced significantly by discharge power and applied voltage. The drawbacks of DBD plasma application in the CH{sub 4}-CO{sub 2} conversion should be taken into consideration before a new plausible reactor system can be implemented. 76 refs., 4 figs., 2 tabs.

  2. New methodology for simultaneous volumetric and calorimetric measurements: Direct determination of {alpha}{sub p} and C{sub p} for liquids under pressure

    Energy Technology Data Exchange (ETDEWEB)

    Casas, L. M. [Departamento de Fisica Aplicada, Facultad de Ciencias Experimentales, Universidad de Vigo, Lagoas Marcosende s/n, 36310 Vigo (Spain); Plantier, F.; Bessieres, D. [Laboratoire de Thermodynamique et Energetique des Fluides Complexes-UMR 5150, Universite de Pau et des Pays de l' Adour, BP 1155, 64013 Pau (France)

    2009-12-15

    A new batch cell has been developed to measure simultaneously both isobaric thermal expansion and isobaric heat capacity from calorimetric measurements. The isobaric thermal expansion is directly proportional to the linear displacement of an inner flexible below and the heat capacity is calculated from the calorimetric signal. The apparatus used was a commercial Setaram C-80 calorimeter and together with this type of vessels can be operated up to 20 MPa and in the temperature range of 303.15-523.15 K, In this work, calibration was carried out using 1-hexanol and subsequently both thermophysical properties were determined for 3-pentanol, 3-ethyl-3-pentanol, and 1-octanol at atmospheric pressure, 5 and 10 MPa, and from 303.15 to 423.15 K in temperature. Finally experimental values were compared with the literature in order to validate this new methodology, which allows a very accurate determination of isobaric thermal expansion and isobaric heat capacity.

  3. Reductive coupling of carbon monoxide to C{sub 2} products. Progress report for the period, May 1, 1990--November 15, 1993

    Energy Technology Data Exchange (ETDEWEB)

    Templeton, J.L.

    1993-10-01

    This progress report covers the two broad areas of research addressed during the period since May 1, 1990. As proposed in 1989, studies of carbyne transformations have been pursued with a variety of carbyne substituents. Perhaps the most noteworthy carbyne results are also the simplest: preparation and properties of the parent M{triple_bond}CH unit. The other topic addressed with DOE support has metal nitrene chemistry as the cornerstone. Publications with iron, tungsten and copper complexes reflect our efforts to access intermediate oxidation state metal nitrene monomers. This new thrust was a central theme of the proposal submitted in 1989, and progress to date is sufficiently encouraging that detailed plans for expanding our nitrene project are an integral part of the accompanying proposal. References in this progress report are kept to a minimum; extensive references in the papers cited here place the work in perspective relative to the literature landscape.

  4. In folio study of carbonic anhydrase and Rubisco activities in higher C{sub 3} plants using {sup 18}O and mass spectrometry

    Energy Technology Data Exchange (ETDEWEB)

    Peltier, G.; Despax, V.; Dimon, B.; Rumeau, D.; Tourneux, C.

    1994-12-31

    This document studies the effects of a mild water stress and carbonic anhydrase activity by ethoxyzolamide (EZA) on the diffusion of CO{sub 2} in leaves, by {sup 18}O labelling of O{sub 2} and of CO{sub 2} associated to mass spectrometry. (A.B.). 5 refs., 2 figs.

  5. Bioelectric action potentials of Procambarus acutus acutus (Girrard) in serially diluted solutions of selected C/sub 6/ hydrocarbons in water

    Energy Technology Data Exchange (ETDEWEB)

    Idoniboye-Obu, B.

    1977-09-01

    The principle of recording the complex action potentials from both neurogenic and myogenic sources by remote electrodes in water is explored in a bioassay assessing the external concentrations of selected water-soluble petroleum hydrocarbons. These petroleum hydrocarbons could bring about the ultimate cessation of impulse generation and propagation in short term exposures. Long before the harsh threshold of the ''death response'' itself is reached, a progressive diminution or irregularity of the biopotentials can indicate proximity to the ''point of no return''. This is particularly so in the locomotor system, which begins to function less and less effectively in decapod Crustacea, commonly known as very active animals. It is suggested that lethal thresholds of water pollution can be established in a systematic manner using selected test organisms, especially those of commercial importance, by such electrophysiological methods.

  6. Isomeric C>12-alkamides isolated from purple coneflower (Echinacea purpurea (L.) Moench) exhibit characteristics of a PPARγ partial agonist

    DEFF Research Database (Denmark)

    El-Houri, Rime Bahij; Kotowska, Dorota; Wolber, Gerhard

    Nuclear hormone receptor PPARγ is predominantly found in adipose tissue and plays a role in regulating adipogenesis and glucose homeostasis. PPARγ belongs to the superfamily of transcription factors that bind DNA and regulate transcription in a ligand-dependent manner. A dichloromethane extract o...

  7. Studies of ethylene hydrogenation and of adsorbed C/sub 2/H/sub 4/ and H/sub 2/ on chromia and lanthana catalysts

    Energy Technology Data Exchange (ETDEWEB)

    Khodakov, Y.S.; Makarov, P.A.; Delzer, G.; Minachev, K.M.

    1980-01-01

    Temperature-programed desorption of ethylene or hydrogen adsorbed at -78/sup 0/, -68/sup 0/, and +20/sup 0/C on chromic oxide, a 1:7 chromic oxide/alumina catalyst prepared by impregnation, alumina, and lanthanum oxide pretreated at 400/sup 0/-900/sup 0/C in vacuo showed that ethylene adsorbed on these oxides on three different sites from which it desorbed at -40/sup 0/ to +10/sup 0/C, at 50/sup 0/-100/sup 0/C, and at 350/sup 0/-400/sup 0/C; and that hydrogen adsorbed only on the latter two sites. One preadsorbed ethylene molecule was displaced at room temperature by 16 molecules of carbon monoxide, 79 molecules of carbon dioxide, or 135 molecules of water. Hydrogen was displaced at lower temperature. The nature of the surface sites and of the adsorbed species, and their reactivities are discussed.

  8. Selective Rutherford backscattering techniques in the study of transition-metal implanted YBa{sub 2}C{sub 3}O{sub 7-{delta}}

    Energy Technology Data Exchange (ETDEWEB)

    Martin, J W; Russell, G J [New South Wales Univ., Kensington, NSW (Australia). School of Physics; Cohen, D D; Evans, P J [Australian Nuclear Science and Technology Organisation, Lucas Heights, NSW (Australia)

    1994-12-31

    Using a metal-vapor vacuum arc ion source, several as-grown, large single crystal YBa{sub 2}Cu{sub 3}O{sub 7-{delta}} were implanted with a dose of 1x10{sup 17} zinc, nickel and iron ions. After implantation the crystal was subjected to two anneal cycles that has allowed to examine crystal structure, superconducting transitions and composition, through X-ray diffraction, rutherford backscattering spectroscopy (RBS) and AC susceptibility measurements respectively. Although RBS discriminates strongly against light elements, such as oxygen, the use of resonant reaction {sup 16}O ({alpha}, {alpha}){sup 16}O at 3.4 MeV was beneficial, as its cross section is nearly 23 times that of the rutherford cross section. 4 figs.

  9. Selective hydrogenation of 1,3-butadiene from crude C{sub 4} cracker stream with a solid catalyst with ionic liquid layer (SCILL). DSC and solubility study

    Energy Technology Data Exchange (ETDEWEB)

    Mangartz, T.; Korth, W.; Kern, C.; Jess, A. [Bayreuth Univ. (Germany). Dept. of Chemical Engineering

    2013-11-01

    In petroleum as well as in fine chemical industry, selective catalytic hydrogenation is an important reaction. The selective hydrogenation of 1,3-butadiene (BD) to butene (trans-,1- and cis-butene) from the crude C4 steam cracker fraction represents one example, but under today's technical conditions undesired butane forms inevitably in relevant amounts. To increase the butene yield, the concept of Solid Catalyst with Ionic Liquid Layer (SCILL) was employed. The SCILL catalyst, in contrast to the uncoated catalyst, yielded a remarkably high selectivity to butenes (S{sub butenes} > 99 %) even at high residence times or at high hydrogen partial pressure. Nearly no butane (S{sub butane} {approx} 0 %) was analytically detected. We expected that due to different solubility, the poorer soluble compounds discharged from the ionic liquid and, thus, caused the shift in selectivity to a great extent. Temperature dependent solubility measurements in the used ionic liquid ([DMIM][DMP]) revealed that the order of increasing solubility is 1,3-butadiene > butenes > butane which matches the assumption. However, since differences in solubility cannot explain this SCILL effect satisfyingly, ionic liquids are expected to affect the surface of the catalyst (side-specific ligand-type effect). Investigations using spectroscopic methods (e.g. FTIR) confirmed this suggestion. (orig.)

  10. Selective Rutherford backscattering techniques in the study of transition-metal implanted YBa{sub 2}C{sub 3}O{sub 7-{delta}}

    Energy Technology Data Exchange (ETDEWEB)

    Martin, J.W.; Russell, G.J. [New South Wales Univ., Kensington, NSW (Australia). School of Physics; Cohen, D.D.; Evans, P.J. [Australian Nuclear Science and Technology Organisation, Lucas Heights, NSW (Australia)

    1993-12-31

    Using a metal-vapor vacuum arc ion source, several as-grown, large single crystal YBa{sub 2}Cu{sub 3}O{sub 7-{delta}} were implanted with a dose of 1x10{sup 17} zinc, nickel and iron ions. After implantation the crystal was subjected to two anneal cycles that has allowed to examine crystal structure, superconducting transitions and composition, through X-ray diffraction, rutherford backscattering spectroscopy (RBS) and AC susceptibility measurements respectively. Although RBS discriminates strongly against light elements, such as oxygen, the use of resonant reaction {sup 16}O ({alpha}, {alpha}){sup 16}O at 3.4 MeV was beneficial, as its cross section is nearly 23 times that of the rutherford cross section. 4 figs.

  11. An experimental study on the structural alteration of C{sub 3}H{sub 8}-air premixed flame affected by ultrasonic standing waves of various frequencies

    Energy Technology Data Exchange (ETDEWEB)

    Lee, Sang Shin [SK E and S, Busan (Korea, Republic of); Kim, Jeong Soo [Pukyong National University, Busan (Korea, Republic of); Kim, Heuy Dong [Andong National University, Andong (Korea, Republic of)

    2015-03-15

    This experimental study scrutinizes the structural variation of a premixed propane-air flame according to the frequency change of ultrasonic standing waves (USWs) at various equivalence ratios. Visualization technique via Schlieren photography is employed in the observation of the flame structure and in the analysis of the flame velocities along the propagation. A distorted flame front and horizontal splitting in the burnt zone result from the USW. The vertical locations of the distortion and horizontal stripes are closely dependent on the frequency of the USW. In addition, the propagation velocity of the flame front floored by the standing wave is greater than that in the case without the excitation by the standing wave. As expected, the influence of the USW on the premixed-flame propagation becomes prominent as the frequency increases. The results suggest that a well-defined USW may be applied to combustion devices, such as gas turbines and chemical rocket engines, to achieve an active control of the instability that frequently intervenes in such systems.

  12. Competition between weak OH···π and CH··O hydrogen bonds: THz spectroscopy of the C>2H2—H2O and C>2H4—H2O complexes

    DEFF Research Database (Denmark)

    Andersen, Jonas; Heimdal, Jimmy; Nelander, B.

    2017-01-01

    -bonded configuration with the H2O subunit acting as the hydrogen bond donor to the π-cloud of C2H4. A (semi)-empirical value for the change of vibrational zero-point energy of 4.0–4.1 kJ mol−1 is proposed and the combination with quantum chemical calculations at the CCSD(T)-F12b/aug-cc-pVQZ level provides a reliable....... The present findings demonstrate that the relative stability of the weak hydrogen bond motifs is not entirely rooted in differences of electronic energy but also to a large extent by differences in the vibrational zero-point energy contributions arising from the class of large-amplitude intermolecular modes....... estimate of 7.1 ± 0.3 kJ mol−1 for the dissociation energy D0 of the C2H4—H2O complex. In addition, tentative assignments for the two strongly infrared active OH librational modes of the ternary C2H4—HOH—C2H4 complex having H2O as a doubly OH⋯π hydrogen bond donor are proposed at 213.6 and 222.3 cm−1...

  13. Simultaneous determination of aliphatic hydrocarbons, PCBs and PCTs in pork liver by gas chromatography

    Energy Technology Data Exchange (ETDEWEB)

    Gonzalez-Barros, C [Dept. de Quimica Analitica, Nutricion y Bromatologia, Area Nutricion y Bromatologia, Facultad de Farmacia, Santiago de Compostela (Spain); Alvarez Pineiro, M E [Inst. de Investigacion y Analisis Alimentarios, Lab. de Bromatologia, Facultad de Farmacia, Santiago de Compostela (Spain); Simal Lozano, J [Dept. de Quimica Analitica, Nutricion y Bromatologia, Area Nutricion y Bromatologia, Facultad de Farmacia, Santiago de Compostela (Spain); Lage Yusty, M A [Inst. de Investigacion y Analisis Alimentarios, Lab. de Bromatologia, Facultad de Farmacia, Santiago de Compostela (Spain)

    1996-10-01

    A multicomponent extraction/concentration procedure has been developed for the enrichment of PCBs, PCTs and aliphatic hydrocarbons (pristane, C{sub 18}, C{sub 19}, C{sub 20}, C{sub 22}, C{sub 24}, C{sub 28}, C{sub 32} and C{sub 36}) in pork liver. These components of the enriched extract were then simultaneously determined by gas chromatography. Mean recoveries ranged from 81.5% for pristane to 93% for PCBs; CV % (0.9-6.7) indicated the method to be both precise and reproducible. (orig.)

  14. Discovery, Synthesis, And Structure-Based Optimization of a Series of N-(tert-Butyl)-2-(N-arylamido)-2-(pyridin-3-yl) Acetamides (ML188) as Potent Noncovalent Small Molecule Inhibitors of the Severe Acute Respiratory Syndrome Coronavirus (SARS-CoV) 3CL Protease

    Energy Technology Data Exchange (ETDEWEB)

    Jacobs, Jon [Vanderbilt Univ., Nashville, TN (United States); Vanderbilt Specialized Chemistry Center for Probe Development (MLPCN), Nashville, TN (United States); Grum-Tokars, Valerie [Northwestern Univ., Chicago, IL (United States); Zhou, Ya [Vanderbilt Univ., Nashville, TN (United States); Vanderbilt Specialized Chemistry Center for Probe Development (MLPCN), Nashville, TN (United States); Turlington, Mark [Vanderbilt Univ., Nashville, TN (United States); Vanderbilt Specialized Chemistry Center for Probe Development (MLPCN), Nashville, TN (United States); Saldanha, S. Adrian [Sripps Research Inst. Molecular Screening Center, Jupiter, FL (United States); Chase, Peter [Sripps Research Inst. Molecular Screening Center, Jupiter, FL (United States); Eggler, Aimee [Purdue Univ., West Lafayette, IN (United States); Dawson, Eric S. [Vanderbilt Univ., Nashville, TN (United States); Vanderbilt Specialized Chemistry Center for Probe Development (MLPCN), Nashville, TN (United States); Baez-Santos, Yahira M. [Purdue Univ., West Lafayette, IN (United States); Tomar, Sakshi [Purdue Univ., West Lafayette, IN (United States); Mielech, Anna M. [Loyola Univ. Medical Center, Maywood, IL (United States); Baker, Susan C. [Loyola Univ. Medical Center, Maywood, IL (United States); Lindsley, Craig W. [Vanderbilt Univ., Nashville, TN (United States); Vanderbilt Specialized Chemistry Center for Probe Development (MLPCN), Nashville, TN (United States); Hodder, Peter [Sripps Research Inst. Molecular Screening Center, Jupiter, FL (United States); Mesecar, Andrew [Purdue Univ., West Lafayette, IN (United States); Stauffer, Shaun R. [Vanderbilt Univ., Nashville, TN (United States); Vanderbilt Specialized Chemistry Center for Probe Development (MLPCN), Nashville, TN (United States)

    2012-12-11

    A high-throughput screen of the NIH molecular libraries sample collection and subsequent optimization of a lead dipeptide-like series of severe acute respiratory syndrome (SARS) main protease (3CLpro) inhibitors led to the identification of probe compound ML188 (16-(R), (R)-N-(4-(tert-butyl)phenyl)-N-(2-(tert-butylamino)-2-oxo-1-(pyridin-3-yl)ethyl)furan-2-carboxamide, Pubchem CID: 46897844). But, unlike the majority of reported coronavirus 3CLpro inhibitors that act via covalent modification of the enzyme, 16-(R) is a noncovalent SARS-CoV 3CLpro inhibitor with moderate MW and good enzyme and antiviral inhibitory activity. A multicomponent Ugi reaction was utilized to rapidly explore structure–activity relationships within S1', S1, and S2enzyme binding pockets. Moreover, the X-ray structure of SARS-CoV 3CLpro bound with 16-(R) was instrumental in guiding subsequent rounds of chemistry optimization. 16-(R) provides an excellent starting point for the further design and refinement of 3CLpro inhibitors that act by a noncovalent mechanism of action.

  15. Fullerenic structures and such structures tethered to carbon materials

    Science.gov (United States)

    Goel, Anish; Howard, Jack B.; Vander Sande, John B.

    2010-01-05

    The fullerenic structures include fullerenes having molecular weights less than that of C.sub.60 with the exception of C.sub.36 and fullerenes having molecular weights greater than C.sub.60. Examples include fullerenes C.sub.50, C.sub.58, C.sub.130, and C.sub.176. Fullerenic structure chemically bonded to a carbon surface is also disclosed along with a method for tethering fullerenes to a carbon material. The method includes adding functionalized fullerene to a liquid suspension containing carbon material, drying the suspension to produce a powder, and heat treating the powder.

  16. Water network-mediated, electron-induced proton transfer in [C{sub 5}H{sub 5}N ⋅ (H{sub 2}O){sub n}]{sup −} clusters

    Energy Technology Data Exchange (ETDEWEB)

    DeBlase, Andrew F.; Wolke, Conrad T.; Johnson, Mark A., E-mail: jordan@pitt.edu, E-mail: nhammer@olemiss.edu, E-mail: mark.johnson@yale.edu [Department of Chemistry, Yale University, P.O. Box 208107, New Haven, Connecticut 06520 (United States); Weddle, Gary H. [Department of Chemistry, Yale University, P.O. Box 208107, New Haven, Connecticut 06520 (United States); Department of Chemistry, Fairfield University, 1073 North Benson Road, Fairfield, Connecticut 06824 (United States); Archer, Kaye A.; Jordan, Kenneth D., E-mail: jordan@pitt.edu, E-mail: nhammer@olemiss.edu, E-mail: mark.johnson@yale.edu [Department of Chemistry, University of Pittsburgh, 219 Parkman Avenue, Pittsburgh, Pennsylvania 15260 (United States); Kelly, John T.; Tschumper, Gregory S.; Hammer, Nathan I., E-mail: jordan@pitt.edu, E-mail: nhammer@olemiss.edu, E-mail: mark.johnson@yale.edu [Department of Chemistry and Biochemistry, University of Mississippi, University, Mississippi 38677 (United States)

    2015-10-14

    The role of proton-assisted charge accommodation in electron capture by a heterocyclic electron scavenger is investigated through theoretical analysis of the vibrational spectra of cold, gas phase [Py ⋅ (H{sub 2}O){sub n=3−5}]{sup −} clusters. These radical anions are formed when an excess electron is attached to water clusters containing a single pyridine (Py) molecule in a supersonic jet ion source. Under these conditions, the cluster ion distribution starts promptly at n = 3, and the photoelectron spectra, combined with vibrational predissociation spectra of the Ar-tagged anions, establish that for n > 3, these species are best described as hydrated hydroxide ions with the neutral pyridinium radical, PyH{sup (0)}, occupying one of the primary solvation sites of the OH{sup −}. The n = 3 cluster appears to be a special case where charge localization on Py and hydroxide is nearly isoenergetic, and the nature of this species is explored with ab initio molecular dynamics calculations of the trajectories that start from metastable arrangements of the anion based on a diffuse, essentially dipole-bound electron. These calculations indicate that the reaction proceeds via a relatively slow rearrangement of the water network to create a favorable hydration configuration around the water molecule that eventually donates a proton to the Py nitrogen atom to yield the product hydroxide ion. The correlation between the degree of excess charge localization and the evolving shape of the water network revealed by this approach thus provides a microscopic picture of the “solvent coordinate” at the heart of a prototypical proton-coupled electron transfer reaction.

  17. CMPO-functionalized C{sub 3}-symmetric tripodal ligands in liquid/liquid extractions : efficient, selective recognition of Pu(IV) with low affinity for 3+ metal ions.

    Energy Technology Data Exchange (ETDEWEB)

    Matloka, K.; Sah, A. K.; Peters, M. W.; Srinivasan, P.; Gelis, A. V.; Regalbuto, M.; Scott, M. J.; Univ. of Florida

    2007-12-10

    Structural modifications of carbamoylmethylphosphine oxide (CPMO)-functionalized triphenoxymethane platforms are described, and the influence of these changes on the ability of the ligand to extract actinides from simulated acidic nuclear waste streams has been evaluated. The ligand system has been shown to have excellent binding efficiency and a selectivity for An(IV) in comparison to the a simple monomeric CMPO ligand under analogous conditions. Both the extraction efficiency and selectivity are strongly dependent on the flexibility and electronic properties of the ligating units in the triphenoxymethane construct. The Tb(III) and Bi(III) nitrate complexes of tris-CMPO derivatives have been isolated, and their structures were elucidated by NMR, ESI FT-ICR MS, and X-ray analysis, providing information on the interactions between metal ions and the tris-CMPO molecules.

  18. Evaluation of an anti-p185{sup HER2} (scFv-C{sub H}2-C{sub H}3){sub 2} fragment following radioiodination using two different residualizing labels: SGMIB and IB-Mal-D-GEEEK

    Energy Technology Data Exchange (ETDEWEB)

    Vaidyanathan, Ganesan [Duke University Medical Center, Durham, NC 27710 (United States)], E-mail: ganesan.v@duke.edu; Jestin, Emmanuelle [Duke University Medical Center, Durham, NC 27710 (United States); Olafsen, Tove; Wu, Anna M. [Department of Molecular and Medical Pharmacology, Crump Institute for Molecular Imaging, David Geffen School of Medicine at University of California Los Angeles, Los Angeles, CA 90095 (United States); Zalutsky, Michael R. [Duke University Medical Center, Durham, NC 27710 (United States)

    2009-08-15

    Introduction: A 105-kDa double mutant single-chain Fv-Fc fragment (scFv-Fc DM) derived from the anti-p185{sup HER2} hu4D5v8 antibody (trastuzumab; Herceptin) has been described recently. The goal of this study was to investigate whether improved tumor targeting could be achieved with this fragment through the use of residualizing radioiodination methods. Methods: The scFv-Fc DM fragment was radioiodinated using N-succinimidyl 4-guanidinomethyl 3-[{sup 131}I]iodobenzoate ([{sup 131}I]SGMIB) and N{sup {epsilon}}-(3-[{sup 131}I]iodobenzoyl)-Lys{sup 5}-N{sup {alpha}}- maleimido-Gly{sup 1}-GEEEK ([{sup 131}I]IB-Mal-D-GEEEK), two residualizing radioiodination agents that have been used successfully with intact antibodies. Paired-label internalization assays of the labeled fragments were performed in vitro using MCF7 human breast cancer cells transfected to express HER2 (MCF7-HER2); comparisons were made to scFv-Fc DM directly radioiodinated using Iodogen. The tissue distribution of the scFv-Fc DM labeled with [{sup 125}I]IB-Mal-D-GEEEK and [{sup 131}I]SGMIB was compared in athymic mice bearing MCF7-HER2 xenografts. Results: The scFv-Fc DM fragment was labeled with [{sup 131}I]SGMIB and [{sup 131}I]IB-Mal-D-GEEEK in conjugation yields of 53% and 25%, respectively, with preservation of immunoreactivity for HER2. Internalization assays indicated that labeling via SGMIB resulted in a 1.6- to 3.5-fold higher (P<.05) retention of radioactivity, compared to that from the directly labeled fragment, in HER2-expressing cells during a 24-h observation period. Likewise, the amount of radioactivity retained in cells from the IB-Mal-D-GEEEK-labeled fragment was 1.4- to 3.3-fold higher (P<.05). Tumor uptake of radioiodine activity in athymic mice bearing MCF7-HER2 xenografts in vivo was significantly higher for the [{sup 125}I]IB-Mal-D-GEEEK-labeled scFv-Fc DM fragment compared with that of the [{sup 131}I]SGMIB-labeled fragment, particularly at later time points. The uptake of {sup 125}I was threefold (3.6{+-}1.1 %ID/g vs. 1.2{+-}0.4 %ID/g) and fourfold (3.1{+-}1.7 %ID/g vs. 0.8{+-}0.4 %ID/g) higher than that for {sup 131}I at 24 and 48 h, respectively. However, the [{sup 125}I]IB-Mal-D-GEEEK-labeled scFv-Fc DM fragment also exhibited considerably higher levels of radioiodine activity in liver, spleen and kidney. Conclusions: The overall results further demonstrate the potential utility of these two prosthetic groups for the radiohalogenation of internalizing monoclonal antibodies and their fragments. Specifically, the trastuzumab-derived double mutant fragment in combination with these residualizing agents warrants further evaluation for imaging and possibly treatment of HER2 expressing malignancies.

  19. Ar.sup.+./sup. assited carbidization of TiO.sub.2./sub.(110) supported Mo nanparticles by decomposition of C.sub.2./sub.H.sub.4./sub..

    Czech Academy of Sciences Publication Activity Database

    Berko, A.; Kiss, A.M.; Švec, Martin; Šutara, F.; Cháb, Vladimír

    2008-01-01

    Roč. 82, - (2008), s. 125-129 ISSN 0042-207X Institutional research plan: CEZ:AV0Z10100521 Keywords : Mo * TiO 2 (110) * Ar+ assisted process * supported Mo x * STM * XPS Subject RIV: BM - Solid Matter Physics ; Magnetism Impact factor: 1.114, year: 2008

  20. C>60 and Sc3N@C80(TMB-PPO) derivatives as constituents of singlet oxygen generating, thiol-ene polymer nanocomposites

    OpenAIRE

    Ashli R. Toles; Janice Paige Buchanan; Kyle A. Guess; Emily M. Barker

    2016-01-01

    Numerous functionalization methods have been employed to increase the solubility, and therefore, the processability of fullerenes in composite structures, and of these radical addition reactions continue to be an important methodology. C60 and Sc3N@C80 derivatives were prepared via radical addition of the photodecomposition products from the commercial photoinitiator TMB-PPO, yielding C60(TMB-PPO)5 and Sc3N@C80(TMB-PPO)3 as preferred soluble derivatives obtained in high yields. Characterizati...