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Sample records for synthesis modeling iii

  1. Yunnan-III models for evolutionary population synthesis

    Science.gov (United States)

    Zhang, F.; Li, L.; Han, Z.; Zhuang, Y.; Kang, X.

    2013-02-01

    We build the Yunnan-III evolutionary population synthesis (EPS) models by using the mesa stellar evolution code, BaSeL stellar spectra library and the initial mass functions (IMFs) of Kroupa and Salpeter, and present colours and integrated spectral energy distributions (ISEDs) of solar-metallicity stellar populations (SPs) in the range of 1 Myr to 15 Gyr. The main characteristic of the Yunnan-III EPS models is the usage of a set of self-consistent solar-metallicity stellar evolutionary tracks (the masses of stars are from 0.1 to 100 M⊙). This set of tracks is obtained by using the state-of-the-art mesa code. mesa code can evolve stellar models through thermally pulsing asymptotic giant branch (TP-AGB) phase for low- and intermediate-mass stars. By comparisons, we confirm that the inclusion of TP-AGB stars makes the V - K, V - J and V - R colours of SPs redder and the infrared flux larger at ages log(t/yr) ≳ 7.6 [the differences reach the maximum at log(t/yr) ˜ 8.6, ˜0.5-0.2 mag for colours, approximately two times for K-band flux]. We also find that the colour-evolution trends of Model with-TPAGB at intermediate and large ages are similar to those from the starburst99 code, which employs the Padova-AGB stellar library, BaSeL spectral library and the Kroupa IMF. At last, we compare the colours with the other EPS models comprising TP-AGB stars (such as CB07, M05, V10 and POPSTAR), and find that the B - V colour agrees with each other but the V-K colour shows a larger discrepancy among these EPS models [˜1 mag when 8 ≲ log(t/yr) ≲ 9]. The stellar evolutionary tracks, isochrones, colours and ISEDs can be obtained on request from the first author or from our website (http://www1.ynao.ac.cn/~zhangfh/). Using the isochrones, you can build your EPS models. Now the format of stellar evolutionary tracks is the same as that in the starburst99 code; you can put them into the starburst99 code and get the SP's results. Moreover, the colours involving other passbands

  2. Synthesis, characterisation and modelling of a ferromagnetically coupled chromium(III) Dimer

    DEFF Research Database (Denmark)

    Morsing, Thorbjørn Juul; Weihe, Høgni; Bendix, Jesper

    2014-01-01

    A rare example of a ferromagnetically coupled dinuclear chromium(III) complex, the di-μ-hydroxobis[tetrakis(isothiocyanato)chromate(III)] anion, is reported. This complex has been synthesised from the oxo-bridged acetonitrile complex [(CH3CN)5CrOCr(NCCH3)5](BF4)4 and isolated as the solvated...

  3. A new stellar spectrum interpolation algorithm and its application to Yunnan-III evolutionary population synthesis models

    Science.gov (United States)

    Cheng, Liantao; Zhang, Fenghui; Kang, Xiaoyu; Wang, Lang

    2018-05-01

    In evolutionary population synthesis (EPS) models, we need to convert stellar evolutionary parameters into spectra via interpolation in a stellar spectral library. For theoretical stellar spectral libraries, the spectrum grid is homogeneous on the effective-temperature and gravity plane for a given metallicity. It is relatively easy to derive stellar spectra. For empirical stellar spectral libraries, stellar parameters are irregularly distributed and the interpolation algorithm is relatively complicated. In those EPS models that use empirical stellar spectral libraries, different algorithms are used and the codes are often not released. Moreover, these algorithms are often complicated. In this work, based on a radial basis function (RBF) network, we present a new spectrum interpolation algorithm and its code. Compared with the other interpolation algorithms that are used in EPS models, it can be easily understood and is highly efficient in terms of computation. The code is written in MATLAB scripts and can be used on any computer system. Using it, we can obtain the interpolated spectra from a library or a combination of libraries. We apply this algorithm to several stellar spectral libraries (such as MILES, ELODIE-3.1 and STELIB-3.2) and give the integrated spectral energy distributions (ISEDs) of stellar populations (with ages from 1 Myr to 14 Gyr) by combining them with Yunnan-III isochrones. Our results show that the differences caused by the adoption of different EPS model components are less than 0.2 dex. All data about the stellar population ISEDs in this work and the RBF spectrum interpolation code can be obtained by request from the first author or downloaded from http://www1.ynao.ac.cn/˜zhangfh.

  4. A stochastic model for the synthesis and degradation of natural organic matter. Part III: Modeling Cu(II) complexation

    Energy Technology Data Exchange (ETDEWEB)

    Cabaniss, Stephen E. [Department of Chemistry, University of New Mexico, Albuquerque, NM 87131 (United States)], E-mail: cabaniss@unm.edu; Maurice, Patricia A. [Department of Geology and Civil Engineering, University of Notre Dame (United States); Madey, Greg [Department of Computer Science, University of Notre Dame (United States)

    2007-08-15

    An agent-based biogeochemical model has been developed which begins with biochemical precursor molecules and simulates the transformation and degradation of natural organic matter (NOM). This manuscript presents an empirical quantitative structure activity relationship (QSAR) which uses the numbers of ligand groups, charge density and heteroatom density of a molecule to estimate Cu-binding affinity (K{sub Cu}{sup '}) at pH 7.0 and ionic strength 0.10 for the molecules in this model. Calibration of this QSAR on a set of 41 model compounds gives a root mean square error of 0.88 log units and r{sup 2} 0.93. Two simulated NOM assemblages, one beginning with small molecules (tannins, terpenoids, flavonoids) and one with biopolymers (protein, lignin), give markedly different distributions of logK{sub Cu}{sup '}. However, calculations based on these logK{sub Cu}{sup '} distributions agree qualitatively with published experimental Cu(II) titration data from river and lake NOM samples.

  5. Synthesis and infrared spectra of Vanadium (III) prussian blue complexes

    International Nuclear Information System (INIS)

    Toma, H.E.; Lellis, F.T.P.

    1987-01-01

    The synthesis and characterization of a series of polymeric pigments containing vanadium (III) and hexacryano or substituted pentacyanoferrate (II) complexes are studied. The role of the intervalence transfer interactions in the complexes is discussed. (M.J.C.) [pt

  6. Mammogram synthesis using a three-dimensional simulation. III. Modeling and evaluation of the breast ductal network

    International Nuclear Information System (INIS)

    Bakic, Predrag R.; Albert, Michael; Brzakovic, Dragana; Maidment, Andrew D. A.

    2003-01-01

    A method is proposed for realistic simulation of the breast ductal network as part of a computer three-dimensional (3-D) breast phantom. The ductal network is simulated using tree models. Synthetic trees are generated based upon a description of ductal branching by ramification matrices (R matrices), whose elements represent the probabilities of branching at various levels of a tree. We simulated the ductal network of the breast, consisting of multiple lobes, by random binary trees (RBT). Each lobe extends from the ampulla and consists of branching ductal segments of decreasing size, and the associated terminal ductal-lobular units. The lobes follow curved paths that project from the nipple toward the chest wall. We have evaluated the RBT model by comparing manually- traced ductal networks from 25 projections of ductal lobes in clinical galactograms and manually- traced networks from 23 projections of synthetic RBTs. A root-mean-square (rms) fractional error of 41%, between the R-matrix elements corresponding to clinical and synthetic images, was computed. This difference was influenced by projection and segmentation artifacts and by the limited number of available images. In addition, we analyzed 23 synthetic trees generated using R matrices computed from clinical images. A comparison of these synthetic and clinical images yielded a rms fractional error of 11%, suggesting the possibility that a more appropriate model of the ductal branching morphology may be developed. Rejection of the RBT model also suggests the existence of a relationship between ductal branching morphology and the state of mammary development and pathology

  7. Synthesis and characterization of a porphyrazine-Gd(III) MRI contrast agent and in vivo imaging of a breast cancer xenograft model.

    Science.gov (United States)

    Trivedi, Evan R; Ma, Zhidong; Waters, Emily A; Macrenaris, Keith W; Subramanian, Rohit; Barrett, Anthony G M; Meade, Thomas J; Hoffman, Brian M

    2014-01-01

    Porphyrazines (Pz), or tetraazaporphyrins, are being studied for their potential use in detection and treatment of cancer. Here, an amphiphilic Cu-Pz-Gd(III) conjugate has been prepared via azide-alkyne Huisgen cycloaddition or 'click' chemistry between an azide functionalized Pz and alkyne functionalized DOTA-Gd(III) analog for use as an MRI contrast agent. This agent, Cu-Pz-Gd(III), is synthesized in good yield and exhibits solution-phase ionic relaxivity (r1  = 11.5 mM(-1) s(-1)) that is approximately four times higher than that of a clinically used monomeric Gd(III) contrast agent, DOTA-Gd(III). Breast tumor cells (MDA-MB-231) associate with Cu-Pz-Gd(III) in vitro, where significant contrast enhancement (9.336 ± 0.335 contrast-to-noise ratio) is observed in phantom cell pellet MR images. This novel contrast agent was administered in vivo to an orthotopic breast tumor model in athymic nude mice and MR images were collected. The average T1 of tumor regions in mice treated with 50 mg kg(-1) Cu-Pz-Gd(III) decreased relative to saline-treated controls. Furthermore, the decrease in T1 was persistent relative to mice treated with the monomeric Gd(III) contrast agent. An ex vivo biodistribution study confirmed that Cu-Pz-Gd(III) accumulates in the tumors and is rapidly cleared, primarily through the kidneys. Differential accumulation and T1 enhancement by Cu-Pz-Gd(III) in the tumor's core relative to the periphery offer preliminary evidence that this agent would find application in the imaging of necrotic tissue. Copyright © 2014 John Wiley & Sons, Ltd.

  8. Synthesis and reactivity of triscyclopentadienyl uranium (III) and (IV) complexes

    International Nuclear Information System (INIS)

    Berthet, J.C.

    1992-01-01

    The reactions of (RC 5 H 4 ) 3 U with R=trimethylsilylcyclopentadienyl or tertiobutylcyclopentadienyl are studied for the synthesis of new uranium organometallic compounds. Reactions with sodium hydride are first described uranium (III) anionic hydrides obtained are oxidized for synthesis of stable uranium (IV) organometallic hydrides. Stability of these compounds is discussed. Reactivity of these uranium (III) and (IV) hydrides are studied. Formation of new binuclear compounds with strong U-O and U-N bonds is examined and crystal structure are presented. Monocyclooctatetraenylic uranium complexes are also investigated

  9. Thallium (III) salts utilization in organic synthesis. Part II

    International Nuclear Information System (INIS)

    Ferraz, H.M.C.

    1989-01-01

    The utilizations of thallium (III) salts in organic synthesis with carbonylic and acitylenic substrates are presented. The reactions of carbonylic substra3ts with kitones and the oxidation reactions of acetylenic substrates are shown. Others reactions including thallium (III) salts and non aromatic unsatured substracts, as cleasage of ethers and epoxide using thallium trinitrate, hydrazones treatments with thallium triacetates, etc, are also mentioned. (C.G.C.) [pt

  10. Fe (III) complex of mefloquine hydrochloride: Synthesis ...

    African Journals Online (AJOL)

    As part of the ongoing research for more effective antimalarial drug, Fe (III) complex of mefloquine hydrochloride (antimalarial drug) was synthesized using template method. Mefloquine was tentatively found to have coordinated through the hydroxyl and the two nitrogen atoms in the quinoline and piperidine in the structure, ...

  11. Synthesis, characterization and stability of Cr(III) and Fe(III) hydroxides

    International Nuclear Information System (INIS)

    Papassiopi, N.; Vaxevanidou, K.; Christou, C.; Karagianni, E.; Antipas, G.S.E.

    2014-01-01

    Highlights: • Fe(III)–Cr(III) hydroxides enhance groundwater quality better than pure Cr(III) compounds. • Crystalline Cr(OH) 3 ·3H 2 O was unstable, with a solubility higher than 50 μg/l. • Amorphous Cr(OH) 3 (am) was stable with a solubility lower than 50 μg/l in the range 5.7 0.75 Cr 0.25 (OH) 3 , the stability region was extended to 4.8 3 ·xH 2 O whereas in the presence of iron the precipitate is a mixed Fe (1−x) Cr x (OH) 3 phase. In this study, we report on the synthesis, characterisation and stability of mixed (Fe x ,Cr 1−x )(OH) 3 hydroxides as compared to the stability of Cr(OH) 3 . We established that the plain Cr(III) hydroxide, abiding to the approximate molecular formula Cr(OH) 3 ·3H 2 O, was crystalline, highly soluble, i.e. unstable, with a tendency to transform into the stable amorphous hydroxide Cr(OH) 3 (am) phase. Mixed Fe 0.75 Cr 0.25 (OH) 3 hydroxides were found to be of the ferrihydrite structure, Fe(OH) 3 , and we correlated their solubility to that of a solid solution formed by plain ferrihydrite and the amorphous Cr(III) hydroxide. Both our experimental results and thermodynamic calculations indicated that mixed Fe(III)–Cr(III) hydroxides are more effective enhancers of groundwater quality, in comparison to the plain amorphous or crystalline Cr(III) hydroxides, the latter found to have a solubility typically higher than 50 μg/l (maximum EU permitted Cr level in drinking water), while the amorphous Cr(OH) 3 (am) phase was within the drinking water threshold in the range 5.7 0.75 Cr 0.25 (OH) 3 hydroxides studied were of extended stability in the 4.8 < pH < 13.5 range

  12. Synthesis, characterization and stability of Cr(III) and Fe(III) hydroxides

    Energy Technology Data Exchange (ETDEWEB)

    Papassiopi, N.; Vaxevanidou, K.; Christou, C.; Karagianni, E.; Antipas, G.S.E., E-mail: gantipas@metal.ntua.gr

    2014-01-15

    Highlights: • Fe(III)–Cr(III) hydroxides enhance groundwater quality better than pure Cr(III) compounds. • Crystalline Cr(OH){sub 3}·3H{sub 2}O was unstable, with a solubility higher than 50 μg/l. • Amorphous Cr(OH){sub 3}(am) was stable with a solubility lower than 50 μg/l in the range 5.7 < pH < 11. • For mixed Fe{sub 0.75}Cr{sub 0.25}(OH){sub 3}, the stability region was extended to 4.8 < pH < 13.5. -- Abstract: Chromium is a common contaminant of soils and aquifers and constitutes a major environmental problem. In nature, chromium usually exists in the form of two oxidation states, trivalent, Cr(III), which is relatively innocuous for biota and for the aquatic environment, and hexavalent, Cr(VI) which is toxic, carcinogenic and very soluble. Accordingly, the majority of wastewater and groundwater treatment technologies, include a stage where Cr(VI) is reduced to Cr(III), in order to remove chromium from the aqueous phase and bind the element in the form of environmentally stable solid compounds. In the absence of iron the final product is typically of the form Cr(OH){sub 3}·xH{sub 2}O whereas in the presence of iron the precipitate is a mixed Fe{sub (1−x)}Cr{sub x}(OH){sub 3} phase. In this study, we report on the synthesis, characterisation and stability of mixed (Fe{sub x},Cr{sub 1−x})(OH){sub 3} hydroxides as compared to the stability of Cr(OH){sub 3}. We established that the plain Cr(III) hydroxide, abiding to the approximate molecular formula Cr(OH){sub 3}·3H{sub 2}O, was crystalline, highly soluble, i.e. unstable, with a tendency to transform into the stable amorphous hydroxide Cr(OH){sub 3}(am) phase. Mixed Fe{sub 0.75}Cr{sub 0.25}(OH){sub 3} hydroxides were found to be of the ferrihydrite structure, Fe(OH){sub 3}, and we correlated their solubility to that of a solid solution formed by plain ferrihydrite and the amorphous Cr(III) hydroxide. Both our experimental results and thermodynamic calculations indicated that mixed Fe(III)–Cr(III

  13. SIMMER-III analytic thermophysical property model

    International Nuclear Information System (INIS)

    Morita, K; Tobita, Y.; Kondo, Sa.; Fischer, E.A.

    1999-05-01

    An analytic thermophysical property model using general function forms is developed for a reactor safety analysis code, SIMMER-III. The function forms are designed to represent correct behavior of properties of reactor-core materials over wide temperature ranges, especially for the thermal conductivity and the viscosity near the critical point. The most up-to-date and reliable sources for uranium dioxide, mixed-oxide fuel, stainless steel, and sodium available at present are used to determine parameters in the proposed functions. This model is also designed to be consistent with a SIMMER-III model on thermodynamic properties and equations of state for reactor-core materials. (author)

  14. Synthesis of Diazonium Tetrachloroaurate(III Precursors for Surface Grafting

    Directory of Open Access Journals (Sweden)

    Sabine N. Neal

    2013-12-01

    Full Text Available The synthesis of diazonium tetrachloroaurate(III complexes [R-4-C6H4N≡N]AuCl4 involves protonation of anilines CN-4-C6H4NH2, C8F17-4-C6H4NH2, and C6H13-4-C6H4NH2 with tetrachloroauric acid H[AuCl4] 3H2O in acetonitrile followed by one-electron oxidation using [NO]PF6. FT-IR shows the diazonium stretching frequency at 2277 cm−1 (CN, 2305 cm−1 (C8F17, and 2253 cm−1 (C6H13. Thermogravimetric Analysis (TGA shows the high stabilities of the electron-withdrawing substituents C8F17 and CN compared with the electron-donating substituent C6H13. Residual Gas Analysis (RGA shows the release of molecular nitrogen as the main gas residue among other small molecular weight chlorinated hydrocarbons and chlorobenzene. Temperature-Dependent X-Ray Powder Diffraction (TD-XRD shows the thermal decomposition in C6H13 diffraction patterns at low temperature of 80 °C which supports the TGA and RGA (TGA-MS conclusions. X-ray structure shows N≡N bond distance of approximately 1.10 Å and N≡N-C bond angle of 178°.

  15. Synthesis of Er(III)/Yb(III)-doped BiF3 upconversion nanoparticles for use in optical thermometry.

    Science.gov (United States)

    Du, Peng; Yu, Jae Su

    2018-03-23

    The authors describe an ethylene glycol assisted precipitation method for synthesis of Er(III)/Yb(III)-doped BiF 3 nanoparticles (NPs) at room temperature. Under 980-nm light irradiation, the NPs emit upconversion (UC) emission of Er(III) ions as a result of a two-photon absorption process. The temperature-dependent green emissions (peaking at 525 and 545 nm) are used to establish an unambiguous relationship between the ratio of fluorescence intensities and temperature. The NPs have a maximum sensitivity of 6.5 × 10 -3  K -1 at 619 K and can be applied over the 291-691 K temperature range. The results indicate that these NPs are a promising candidate for optical thermometry. Graphical abstract Schematic of the room-temperature preparation of Er(III)/Yb(III)-doped BiF 3 nanoparticles with strongly temperature-dependent upconversion emission.

  16. Intrathecal synthesis of antibodies to HTLV-III in patients without AIDS or AIDS related complex

    NARCIS (Netherlands)

    Goudsmit, J.; Wolters, E. C.; Bakker, M.; Smit, L.; van der Noordaa, J.; Hische, E. A.; Tutuarima, J. A.; van der Helm, H. J.

    1986-01-01

    De novo synthesis in the central nervous system of IgG antibodies to human T cell lymphotropic virus type III (HTLV-III) (lymphadenopathy associated virus) was shown in seven of 10 seropositive men who had syphilis but not the acquired immune deficiency syndrome (AIDS) or AIDS related complex. None

  17. Instrument Modeling and Synthesis

    Science.gov (United States)

    Horner, Andrew B.; Beauchamp, James W.

    During the 1970s and 1980s, before synthesizers based on direct sampling of musical sounds became popular, replicating musical instruments using frequency modulation (FM) or wavetable synthesis was one of the “holy grails” of music synthesis. Synthesizers such as the Yamaha DX7 allowed users great flexibility in mixing and matching sounds, but were notoriously difficult to coerce into producing sounds like those of a given instrument. Instrument design wizards practiced the mysteries of FM instrument design.

  18. Synthesis and characterization of La(III), Pr(III), Nd(III), Sm(III), Eu(III), Gd(III), Tb(III) and Dy(III) complexes of 2-acetylfuran-2-thenoylhydrazone

    International Nuclear Information System (INIS)

    Singh, B.; Singh, Praveen K.

    1998-01-01

    The reaction of 2-acetylfuran-2-thenoylhydrazone(afth) with Ln(III) trichlorides yields complexes of the type [Ln(afth)Cl 2 (H 2 O)(EtOH)]Cl, [Ln(III) = La, Pr, Nd, Sm, Eu, Gd, Tb and Dy]. The complexes have been characterized by molar conductance, magnetic susceptibility and TGA and DTA measurements, magnetic susceptibility and TGA and DTA measurements, FAB mass, infrared, proton NMR, electronic absorption and emission spectra. The terbium complex is found to be monomer from the FAB mass spectrum. The IR and NMR spectra suggest neutral tridentate behaviour of the Schiff base. A coordination number seven is proposed around the metal ions. Emission spectra suggest C 3v , symmetry around the metal ion with capped octahedron geometry for the europium complex. (author)

  19. Sparkle/PM3 for the modeling of europium(III), gadolinium(III), and terbium(III) complexes

    International Nuclear Information System (INIS)

    Freire, Ricardo O.; Rocha, Gerd B.; Simas, Alfredo M.

    2009-01-01

    The Sparkle/PM3 model is extended to europium(III), gadolinium(III), and terbium(III) complexes. The validation procedure was carried out using only high quality crystallographic structures, for a total of ninety-six Eu(III) complexes, seventy Gd(III) complexes, and forty-two Tb(III) complexes. The Sparkle/PM3 unsigned mean error, for all interatomic distances between the trivalent lanthanide ion and the ligand atoms of the first sphere of coordination, is: 0.080 A for Eu(III); 0.063 A for Gd(III); and 0.070 A for Tb(III). These figures are similar to the Sparkle/AM1 ones of 0.082 A, 0.061 A, and 0.068 A respectively, indicating they are all comparable parameterizations. Moreover, their accuracy is similar to what can be obtained by present-day ab initio effective core potential full geometry optimization calculations on such lanthanide complexes. Finally, we report a preliminary attempt to show that Sparkle/PM3 geometry predictions are reliable. For one of the Eu(III) complexes, BAFZEO, we created hundreds of different input geometries by randomly varying the distances and angles of the ligands to the central Eu(III) ion, which were all subsequently fully optimized. A significant trend was unveiled, indicating that more accurate local minima geometries cluster at lower total energies, thus reinforcing the validity of sparkle model calculations. (author)

  20. Synthesis and spectral properties of Chromium(III) complex of ...

    African Journals Online (AJOL)

    ISSCH) with chromium(III) chloride. The complex was characterized by molar conductance, magnetic moment, infrared, far-infrared and electronic spectra and elemental analysis. The ligand exists in keto tantomeric form and it coordinates through ...

  1. Synthesis of oxindole from acetanilide via Ir(iii)-catalyzed C-H carbenoid functionalization.

    Science.gov (United States)

    Patel, Pitambar; Borah, Gongutri

    2016-12-22

    Herein we disclose the first report on the synthesis of oxindole derivatives from acetanilide via Ir(iii)-catalyzed intermolecular C-H functionalization with diazotized Meldrum's acid. A broad range of substituted anilides were found to react smoothly under the Ir(iii)-catalytic system to afford the corresponding N-protected oxindoles. The N-protecting groups, such as Ac, Bz or Piv, can be easily removed to furnish the oxindole. Various synthetic applications of the synthesized oxindole were also demonstrated.

  2. Titanium(III) chloride mediated synthesis of furan derivatives ...

    Indian Academy of Sciences (India)

    Administrator

    a radical-induced synthesis of substituted furans from α-bromo-β-keto enoleth- ers using tributyl tinhydride (TBTH) as the radical initiator with 35–69% yield. But the use of tin com- pounds has certain limitations due to their toxicity and difficulties in isolation of pure products free of tin residues. To overcome these difficulties ...

  3. Synthesis and characterization of a Schiff base Cobalt (III) complex ...

    African Journals Online (AJOL)

    Schiff base molecule acts as tridentate ligand to form two five-membered chelate rings with the Co(III) ion. In the crystal structure three meridionally arranged nitrogen atoms from three azide ligands complete a distorted octahedral geometry around the metal center. The distortion from an ideal octahedron is evident from the ...

  4. Synthesis and photophysical properties of indium(III) phthalocyanine derivatives

    Energy Technology Data Exchange (ETDEWEB)

    Özceşmeci, İbrahim, E-mail: ozcesmecii@itu.edu.tr [Department of Chemistry, Technical University of Istanbul, Maslak 34469, Istanbul (Turkey); Gelir, Ali [Department of Physics, Technical University of Istanbul, Maslak 34469, Istanbul (Turkey); Gül, Ahmet [Department of Chemistry, Technical University of Istanbul, Maslak 34469, Istanbul (Turkey)

    2014-03-15

    Three chloroindium(III) phthalocyanine derivatives bearing four aromatic (naphthalene or pyrene) or aliphatic (hexylthio) groups were prepared from corresponding phthalonitrile compounds. The indium(III) phthalocyanine derivatives were characterized with elemental analyses, mass, proton nuclear magnetic resonance ({sup 1}H NMR), Fourier transform infrared spectroscopy (FT-IR) and ultraviolet–visible spectroscopy (UV–vis) techniques. Quantum yields and the energy transfer from the substituents to phthalocyanine core were examined. No energy transfer was observed for 5. The energy transfer efficiency from pyrene units to indium phthalocyanine core was calculated as 0.27 for 6. Quantum yields of all samples were very small due to heavy atom effect of indium atom in the core. It was also observed that upon binding of pyrene and naphthalene units to indium phthalocyanine as substituents, the quantum yields of indium phthalocyanine parts of 5 and 6 decreased. -- Highlights: • Three chloroindium(III) phthalocyanines were prepared and characterized. • Aggregation properties of these compounds were investigated. • The energy transfer efficiency was examined. • Quantum yield of these systems were calculated.

  5. Synthesis and X-ray structure of the dysprosium(III) complex derived ...

    African Journals Online (AJOL)

    Synthesis and X-ray structure of the dysprosium(III) complex derived from the ligand 5-chloro-1 ... Bulletin of the Chemical Society of Ethiopia ... synthesized and its crystal structure determined by single X-ray diffraction at room temperature.

  6. Rh(III)-catalyzed olefination of N-sulfonyl imines: synthesis of ortho-olefinated benzaldehydes.

    Science.gov (United States)

    Zhang, Tao; Wu, Lamei; Li, Xingwei

    2013-12-20

    Rh(III)-catalyzed olefination of N-sulfonyl imines using acrylates and styrenes has been achieved for the synthesis of ortho-olefinated benaldehydes. This reaction proceeds via a chelation assisted C-H olefination/in situ hydrolysis process.

  7. Synthesis and reactivity of uranium (III) cyclopentadienyl complexes

    International Nuclear Information System (INIS)

    Foyentin, M.

    1987-01-01

    New uranium organometallic complexes are synthetized from the addition compound Cp U (THF). Reactions with lithium compounds, chlorides, alkynes and borohydrides. Oxidizing addition reactions are evidenced with alkyl halogenides. With a strong reducing agent, the complex Cp-UCH-Li allows the fixation and the reduction of nitrogen into ammonia. Lability of ligands bound to U (III) is evidenced, giving very reactive species and hence catalytic properties for these compounds. Catalytic hydrogenation of olefins is studied. Substitution reactions of alkyl groups of these complexes with olefins in presence or not of hydrogen or with alkyllithium are original [fr

  8. Stellar model chromospheres. III - Arcturus /K2 III/

    Science.gov (United States)

    Ayres, T. R.; Linsky, J. L.

    1975-01-01

    Models are constructed for the upper photosphere and chromosphere of Arcturus based on the H, K, and IR triplet lines of Ca II and the h and k lines of Mg II. The chromosphere model is derived from complete redistribution solutions for a five-level Ca II ion and a two-level Mg II ion. A photospheric model is derived from the Ca II wings using first the 'traditional' complete-redistribution limit and then the more realistic partial-redistribution approximation. The temperature and mass column densities for the temperature-minimum region and the chromosphere-transition region boundary are computed, and the pressure in the transition region and corona are estimated. It is found that the ratio of minimum temperature to effective temperature is approximately 0.77 for Arcturus, Procyon, and the sun, and that mass tends to increase at the temperature minimum with decreasing gravity. The pressure is found to be about 1 percent of the solar value, and the surface brightness of the Arcturus transition region and coronal spectrum is estimated to be much less than for the sun. The partial-redistribution calculation for the Ca II K line indicates that the emission width is at least partially determined by damping rather than Doppler broadening, suggesting a reexamination of previous explanations for the Wilson-Bappu effect.

  9. Synthesis and characterization of metal soaps of lanthanides (III)

    International Nuclear Information System (INIS)

    Payolla, Filipe Boccato; Ribeiro, Sidney Jose Lima; Massbni, Antonio Carlos

    2015-01-01

    The present study describes synthesis and partial characterization of Eu"3"+, Nd"3"+, Dy"3"+, Tb"3"+ and Yb"3"+ behenate complexes. The compounds were analyzed using IR-Spectroscopy, TG-DTG, DSC, elemental analysis, XRD, luminescence and SEM. The results show the purity of the compounds. The XRD analysis and the SEM images show the high crystallinity of the complexes. TG-DTG and DSC analyses do not show a liquid crystal behavior, as occurs with other lanthanide metallic soaps. The mass loses until 1000° C show that the compounds lose ligand fragments at specific temperatures. XRD of the residues are compatible with the respective lanthanide oxides. The luminescence analysis shows that the Eu"3"+, Nd"3"+ and Tb"3"+ complexes presents appreciable emission. The Judd-Ofelt parameters obtained are compatible with the values found in the literature. It was not possible to obtain the complexes in a glass-form because it is difficult to prevent the crystallization of the complexes even using liquid nitrogen. The XDR data indicate that one of the complexes axis has 52 Å of length, agreeing with a structure containing behenate-lanthanide ion-behenate. The structures of the complexes were not fully elucidated and more analyses are necessary. The complexes presented a molar ratio of 3:1 (L:M) and were formulated as Bh_3Eu, Bh_3Nd, Bh_3Dy, Bh_3Tb e Bh_3Yb (Bh = behenate anion). (author)

  10. Modeling the Syn-Disposition of Nitrogen Donors in Non-Heme Diiron Enzymes. Synthesis, Characterization, and Hydrogen Peroxide Reactivity of Diiron(III) Complexes with the Syn N-Donor Ligand H2BPG2DEV

    Science.gov (United States)

    Friedle, Simone; Kodanko, Jeremy J.; Morys, Anna J.; Hayashi, Takahiro; Moënne-Loccoz, Pierre; Lippard, Stephen J.

    2009-01-01

    In order to model the syn disposition of histidine residues in carboxylate-bridged non-heme diiron enzymes, we prepared a new dinucleating ligand, H2BPG2DEV, that provides this geometric feature. The ligand incorporates biologically relevant carboxylate functionalities, which have not been explored as extensively as nitrogen-only analogs. Three novel oxo-bridged diiron(III) complexes [Fe2(μ-O)(H2O)2-(BPG2DEV)](ClO4)2 (6), [Fe2(μ-O)(μ-O CAriPrO)(BPG2DEV)](ClO4) (7), and [Fe2(μ-O)(μ-CO3)(BPG2DEV)] (8) were prepared. Single crystal X-ray structural characterization confirms that two pyridines are bound syn with respect to the Fe–Fe vector in these compounds. The carbonato-bridged complex 8 forms quantitatively from 6 in a rapid reaction with gaseous CO2 in organic solvents. A common maroon-colored intermediate (λmax = 490 nm; ε = 1500 M−1 cm−1) forms in reactions of 6, 7, or 8 with H2O2 and NEt3 in CH3CN/H2O solutions. Mass spectrometric analyses of this species, formed using 18O-labeled H2O2, indicate the presence of a peroxide ligand bound to the oxo-bridged diiron(III) center. The Mössbauer spectrum at 90 K of the EPR-silent intermediate exhibits a quadrupole doublet with δ. = 0.58 mm/s and ΔEQ = 0.58 mm/s. The isomer shift is typical for a peroxodiiron(III) species, but the quadrupole splitting parameter is unusually small compared to related complexes. These Mössbauer parameters are comparable to those observed for a peroxo intermediate formed in the reaction of reduced toluene/o-xylene monooxygenase hydroxylase (ToMOH) with dioxygen. Resonance Raman studies reveal an unusually low-energy O–O stretching mode in the peroxo intermediate that is consistent with a short diiron distance. Although peroxodiiron(III) intermediates generated from 6, 7, and 8 are poor O-atom transfer catalysts, they display highly efficient catalase activity, with turnover numbers up to 10,000. In contrast to hydrogen peroxide reactions of diiron(III) complexes that lack

  11. Synthesis, Structural and Antibacterial Studies of New Dithiocarbamate Complexes of Sb (III) And Bi (III)

    International Nuclear Information System (INIS)

    Nur Amirah Jamaluddin; Ibrahim Baba; Nazlina Ibrahim

    2014-01-01

    Six new dithiocarbamate complexes from three different amines, for example N-ethyl ethanol-, N-butylethyl- and N-benzylmethylamine were successfully prepared using in situ method. All complexes were characterized by elemental analysis, IR, UV-Vis, 13 C and 1 H NMR. Elemental analysis data (C, H, N and S) showed an agreement with the general formula of MCl(S 2 CNR ' R '' ) 2 , (M = Sb (III), Bi (III); R ' = ethyl, butyl and benzyl; R '' = ethanol, ethyl and methyl). The complexes had been characterized by infrared spectroscopy that showed a thioureido bands, v(C-N) in the region of 1427 - 1490 cm -1 followed by v(C-S) bands that can be seen in the region of 935 - 1060 cm -1 and v(M-S) bands existed in the region of 350 - 392 cm -1 . Maximum wavelength absorption for ultraviolet-visible spectroscopy for N-C-S group was at 254 nm which indicates π → π * transition. Data from 13 C NMR showed a signal in the region of 198.39 - 199.44 ppm that corresponded to the NCS 2 group. The crystal structure of bis(N,N ' utylethyldithiocarbamato)chloride antimony (III), SbCl (S 2 CN(C 4 H 9 )(C 2 H 5 )) 2 demonstrated a five-coordination geometry, triclinic system, space group P1 with a = 10.0141(8) Armstrong, b = 10.1394(7) Am strong, c = 11.8665(9) Armstrong, α = 67.960(2) degree, β = 87.616(2) degree and γ = 80.172(2) degree. Minimum inhibitory concentration (MIC) and minimum bactericidal concentration (MBC) tests were done using five dithiocarbamate complexes which are Bi Cl[S 2 CN(C 2 H 5 )(C 2 H 4 OH)) 2 , SbCl[S 2 CN(C 2 H 5 )(C 2 H 4 OH)) 2 , Bi Cl(S 2 CN(C 4 H 9 )(C 2 H 5 )) 2 , SbCl(S 2 CN(C 4 H 9 )(C 2 H 5 )) 2 , Bi Cl(S 2 CN(C 7 H 7 )(CH 3 )) 2 towards S. aureus, S. epidermidis, E. aerogenes and E. coli. It was found that all four complexes were active against S. aureus except SbCl(S 2 CN(C 2 H 5 )(C 2 H 4 OH)) 2 while Bi Cl(S 2 CN(C 7 H 7 )(CH 3 )) 2 and Bi Cl(S 2 CN(CH 3 )(C 6 H 11 )) 2 complexes were active against S. epidermidis with MIC value of 5.0 mg/ m

  12. Synthesis, structural modelling and luminescence of a novel erbium(III) complex with 2,4-nonanedione and 2,2‧-bipyridine ligands for chitosan matrices doping

    Science.gov (United States)

    Martín-Ramos, P.; Chamorro-Posada, P.; Ramos Silva, M.; Pereira da Silva, P. S.; Martín, I. R.; Lahoz, F.; Lavín, V.; Martín-Gil, J.

    2015-03-01

    We report the synthesis, the Sparkle/PM7 semi-empirical quantum model for the ground state geometry and the absorption/luminescent properties of the Er3+ ternary complex [Er(nd)3(bipy)] (where Hnd is 2,4-nonanedione and bipy is 2,2‧-bipyridine). The solid-state electronic absorption spectra and the photoluminescent spectra show long-wavelength 4f-4f transitions which provide a potential use of the compound as a NIR-emitting material for the doping of polymer-based matrices for waveguides or for bio-analytical applications. The dispersion of the novel complex in a biocompatible chitosan film has been assessed.

  13. One-pot synthesis of 2H-pyrans by indium(III) chloride-catalyzed reactions. efficient synthesis of pyranocoumarins, pyranophenalenones, and pyranoquinolinones

    International Nuclear Information System (INIS)

    Lee, Yong Rok; Kim, Do Hoon; Shim, Jae Jin; Kim, Seog K.; Park, Jung Hag; Cha, Jin Soon; Lee, Chong Soon

    2002-01-01

    An efficient synthesis of 2H-pyrans is achieved by indium (III) chloride-catalyzed reactions of 1,3-dicarbonyl compounds with a variety of α.β-unsaturated aldehydes in moderates yields. This method has been applied to the synthesis of pyranocoumarins, pyranophenaleneones, and pyranoquinolinone alkaloids

  14. One-pot synthesis of 2H-pyrans by indium(III) chloride-catalyzed reactions. efficient synthesis of pyranocoumarins, pyranophenalenones, and pyranoquinolinones

    Energy Technology Data Exchange (ETDEWEB)

    Lee, Yong Rok; Kim, Do Hoon; Shim, Jae Jin; Kim, Seog K.; Park, Jung Hag; Cha, Jin Soon; Lee, Chong Soon [Yeungnam Univ., Kyongsan (Korea, Republic of)

    2002-08-01

    An efficient synthesis of 2H-pyrans is achieved by indium (III) chloride-catalyzed reactions of 1,3-dicarbonyl compounds with a variety of {alpha}.{beta}-unsaturated aldehydes in moderates yields. This method has been applied to the synthesis of pyranocoumarins, pyranophenaleneones, and pyranoquinolinone alkaloids.

  15. Antithrombin III in animal models of sepsis and organ failure.

    Science.gov (United States)

    Dickneite, G

    1998-01-01

    Antithrombin III (AT III) is the physiological inhibitor of thrombin and other serine proteases of the clotting cascade. In the development of sepsis, septic shock and organ failure, the plasma levels of AT III decrease considerably, suggesting the concept of a substitution therapy with the inhibitor. A decrease of AT III plasma levels might also be associated with other pathological disorders like trauma, burns, pancreatitis or preclampsia. Activation of coagulation and consumption of AT III is the consequence of a generalized inflammation called SIRS (systemic inflammatory response syndrome). The clotting cascade is also frequently activated after organ transplantation, especially if organs are grafted between different species (xenotransplantation). During the past years AT III has been investigated in numerous corresponding disease models in different animal species which will be reviewed here. The bulk of evidence suggests, that AT III substitution reduces morbidity and mortality in the diseased animals. While gaining more experience with AT III, the concept of substitution therapy to maximal baseline plasma levels (100%) appears to become insufficient. Evidence from clinical and preclinical studies now suggests to adjust the AT III plasma levels to about 200%, i.e., doubling the normal value. During the last few years several authors proposed that AT III might not only be an anti-thrombotic agent, but to have in addition an anti-inflammatory effect.

  16. Bio-assisted synthesis and characterization of nanostructured bismuth (III) sulphide using Clostridium acetobutylicum

    International Nuclear Information System (INIS)

    Kamaraj, Sathish Kumar; Venkatachalam, Ganesh; Arumugam, Palaniappan; Berchmans, Sheela

    2014-01-01

    Nanostructured bismuth (III) sulphide is synthesized at room temperature using a hydrogen sulphide producing microorganism namely Clostridium acetobutylicum. On contrary to chemical routes involving both the high and room temperature methods, the present experimental procedure involves a bio-assisted approach. This method is free from the usage of toxic and hazardous chemicals making it an environment friendly route. The synthesized bismuth sulphide is characterized using transmission electron microscope (TEM), powder X-ray diffraction (XRD), X-ray photoelectron spectroscopy (XPS) and cyclic voltammetry (CV). From our experiments we find that bismuth sulphide produced using this bio-assisted approach exhibits a hexagonal shaped plate-like structures and is stabilized by the extracellular proteins present in the culture medium. - Graphical abstract: A green chemistry approach towards the synthesis of bismuth (III) sulphide nanostructures at room temperature using a hydrogen sulphide producing microorganism namely, Clostridium acetobutylicum is demonstrated. - Highlights: • Environmentally benign (greener) route towards synthesis of Bi 2 S 3 nanostructures. • Bio-assisted synthesis of Bi 2 S 3 at room temperature using Clostridium acetobutylicum. • Extracellular proteins in H 2 S producing microorganism as stabilizer for Bi 2 S 3 NPs. • Hexagonal platelets of Bi 2 S 3 possessing an orthorhombic crystalline structure

  17. Synthesis and characterization of dihexyldithiocarbamate as a chelating agent in extraction of gold(III)

    Energy Technology Data Exchange (ETDEWEB)

    Fatimah, Soja Siti, E-mail: soja-sf@upi.edu [Departemen Pendidikan Kimia, Universitas Pendidikan Indonesia, Jl. Dr. Setiabudhi No. 229, Bandung 40154 (Indonesia); Department of Chemistry, Faculty of Mathematics and Natural Sciences, Padjadjaran University, Jl. Raya Bandung-Sumedang, Km. 21, Jatinangor (Indonesia); Bahti, Husein H.; Hastiawan, Iwan [Department of Chemistry, Faculty of Mathematics and Natural Sciences, Padjadjaran University, Jl. Raya Bandung-Sumedang, Km. 21, Jatinangor (Indonesia); Permanasari, Anna [Departemen Pendidikan Kimia, Universitas Pendidikan Indonesia, Jl. Dr. Setiabudhi No. 229, Bandung 40154 (Indonesia)

    2016-02-08

    The use of dialkyldithiocarbamates as chelating agents of transition metals have been developing for decades. Many chelating agents have been synthesized and used in the extraction of the metals. Studies on particular aspects of extraction of the metals, such as the effect of increasing hydrophobicity of chelating agents on the effectiveness of the extraction, have been done. However, despite the many studies on the synthesis and applications of this type of chelating agents, interests in the aspect of molecular structure of the synthesized ligands and of their complexes, have been limited. This study aimed at synthesizing and characterizing dihexylthiocarbamate, and using the ligand for the extraction of gold III). Characterization of the ligand and of its metal complex were done by using elemental analysis, DTG, and spectroscopic methods to include NMR, ({sup 1}H, and {sup 13}C), FTIR, and MS-ESI. Data on the synthesis, characterization, and the application of the ligand as a chelating agent are presented.

  18. Synthesis and characterization of dihexyldithiocarbamate as a chelating agent in extraction of gold(III)

    Science.gov (United States)

    Fatimah, Soja Siti; Bahti, Husein H.; Hastiawan, Iwan; Permanasari, Anna

    2016-02-01

    The use of dialkyldithiocarbamates as chelating agents of transition metals have been developing for decades. Many chelating agents have been synthesized and used in the extraction of the metals. Studies on particular aspects of extraction of the metals, such as the effect of increasing hydrophobicity of chelating agents on the effectiveness of the extraction, have been done. However, despite the many studies on the synthesis and applications of this type of chelating agents, interests in the aspect of molecular structure of the synthesized ligands and of their complexes, have been limited. This study aimed at synthesizing and characterizing dihexylthiocarbamate, and using the ligand for the extraction of gold III). Characterization of the ligand and of its metal complex were done by using elemental analysis, DTG, and spectroscopic methods to include NMR, (1H, and 13C), FTIR, and MS-ESI. Data on the synthesis, characterization, and the application of the ligand as a chelating agent are presented.

  19. COMPBRN III: a computer code for modeling compartment fires

    International Nuclear Information System (INIS)

    Ho, V.; Siu, N.; Apostolakis, G.; Flanagan, G.F.

    1986-07-01

    The computer code COMPBRN III deterministically models the behavior of compartment fires. This code is an improvement of the original COMPBRN codes. It employs a different air entrainment model and numerical scheme to estimate properties of the ceiling hot gas layer model. Moreover, COMPBRN III incorporates a number of improvements in shape factor calculations and error checking, which distinguish it from the COMPBRN II code. This report presents the ceiling hot gas layer model employed by COMPBRN III as well as several other modifications. Information necessary to run COMPBRN III, including descriptions of required input and resulting output, are also presented. Simulation of experiments and a sample problem are included to demonstrate the usage of the code. 37 figs., 46 refs

  20. Sonochemical Synthesis of Photoluminescent Nanoscale Eu(III-Containing Metal-Organic Frameworks

    Directory of Open Access Journals (Sweden)

    Cheng-an TAO

    2015-11-01

    Full Text Available Nanoscale lanthanide-containing metal-organic frameworks (MOFs have more and more interest due to their great properties and potential applications, but how to construct them easily is still challenging. Here, we present a facile and rapid synthesis of Eu(III-containing Nanoscale MOF (denoted as NMOF under ultrasonic irradiation. The effect of the ratio and the addition order of metal ions and linkers on the morphology and size of MOFs was investigated. It is found that both of the ratio and the addition order can affect the morphology and size of 1.4-benzenedicarboxylic acid(H2BDC -based MOFs, but they show no evident influence on that of H2aBDC-based MOFs. The former exhibit typical emission bands of Eu(III ions, while the latter only show the photoluminescent properties of ligands.DOI: http://dx.doi.org/10.5755/j01.ms.21.4.9695

  1. Gadolinium (III) 2-benzoyl-1,1,3,3-tetracyanopropenide diacetate. Synthesis and crystal structure

    Energy Technology Data Exchange (ETDEWEB)

    Karpov, Sergey V.; Kayukov, Yakov S.; Grigor' ev, Arthur A. [Department of Chemistry and Pharmaceutics, I.N. Ul' yanov Chuvash State University, Cheboksary (Russian Federation); Tafeenko, Victor A. [Department of Chemistry, Lomonosov Moscow State University (Russian Federation)

    2018-02-15

    2-Acyl-1,1,3,3-tetracyanopropenides (ATCN) is a stable organic salts, containing the carbonyl group in addition to the tetracyanoallyl (TCA) fragment in the anion. TCA anions are known as bridging ligands with variable denticity with potential application in organic electronics and as a ionic liquids components. In this communication we reporting the synthesis and crystal structure of gadolinium(III) 2-benzoyl-1,1,3,3-tetracyanopropenide diacetate - the first lanthanide ATCN. (copyright 2018 WILEY-VCH Verlag GmbH and Co. KGaA, Weinheim)

  2. DnaB gene product-independence of DNA polymerase III-directed repair synthesis in Escherichia coli K-12

    International Nuclear Information System (INIS)

    Billen, D.; Hellermann, G.R.

    1977-01-01

    An investigation has been carried out into the role of dnaB gene product in X-ray-induced repair synthesis carried out by DNA polymerase III in toluene-treated Escherichia coli K-12. A polAl polBlOO dnaB mutant deficient in both DNA polymerase I and II activities was used, and it was shown that the level of X-ray-induced, ATP-dependent, non-conservative DNA synthesis was, unlike semi-conservative DNA synthesis, unaffected by a temperature shift from 30 0 to 42 0 C. The dnaB gene product was not therefore necessary for DNA polymerase III-directed repair synthesis, which occurred in the absence of replicative synthesis. (U.K.)

  3. Synthesis and Luminescence Properties of Iridium(III Azide- and Triazole-Bisterpyridine Complexes

    Directory of Open Access Journals (Sweden)

    Timothy W. Schmidt

    2013-07-01

    Full Text Available We describe here the synthesis of azide-functionalised iridium(III bisterpyridines using the “chemistry on the complex” strategy. The resulting azide-complexes are then used in the copper(I-catalysed azide-alkyne Huisgen 1,3-dipolar cycloaddition “click chemistry” reaction to from the corresponding triazole-functionalised iridium(III bisterpyridines. The photophysical characteristics, including lifetimes, of these compounds were also investigated. Interestingly, oxygen appears to have very little effect on the lifetime of these complexes in aqueous solutions. Unexpectedly, sodium ascorbate acid appears to quench the luminescence of triazole-functionalised iridium(III bisterpyridines, but this effect can be reversed by the addition of copper(II sulfate, which is known to oxidize ascorbate under aerobic conditions. The results demonstrate that iridium(III bisterpyridines can be functionalized for use in “click chemistry” facilitating the use of these photophysically interesting complexes in the modification of polymers or surfaces, to highlight just two possible applications.

  4. Synthesis, QSAR, and Molecular Dynamics Simulation of Amidino-substituted Benzimidazoles as Dipeptidyl Peptidase III Inhibitors.

    Science.gov (United States)

    Rastija, Vesna; Agić, Dejan; Tomiš, Sanja; Nikolič, Sonja; Hranjec, Marijana; Grace, Karminski-Zamola; Abramić, Marija

    2015-01-01

    A molecular modeling study is performed on series of benzimidazol-based inhibitors of human dipeptidyl peptidase III (DPP III). An eight novel compounds were synthesized in excellent yields using green chemistry approach. This study is aimed to elucidate the structural features of benzimidazole derivatives required for antagonism of human DPP III activity using Quantitative Structure-Activity Relationship (QSAR) analysis, and to understand the mechanism of one of the most potent inhibitor binding into the active site of this enzyme, by molecular dynamics (MD) simulations. The best model obtained includes S3K and RDF045m descriptors which have explained 89.4 % of inhibitory activity. Depicted moiety for strong inhibition activity matches to the structure of most potent compound. MD simulation has revealed importance of imidazolinyl and phenyl groups in the mechanism of binding into the active site of human DPP III.

  5. Iron(III) Fluorinated Porphyrins: Greener Chemistry from Synthesis to Oxidative Catalysis Reactions.

    Science.gov (United States)

    Rebelo, Susana L H; Silva, André M N; Medforth, Craig J; Freire, Cristina

    2016-04-12

    Iron(III) fluorinated porphyrins play a central role in the biomimetics of heme enzymes and enable cleaner routes to the oxidation of organic compounds. The present work reports significant improvements in the eco-compatibility of the synthesis of 5,10,15,20-tetrakis-pentafluorophenylporphyrin (H₂TPFPP) and the corresponding iron complex [Fe(TPFPP)Cl], and the use of [Fe(TPFPP)Cl] as an oxidation catalyst in green conditions. The preparations of H₂TPFPP and [Fe(TPFPP)Cl] typically use toxic solvents and can be made significantly greener and simpler using microwave heating and optimization of the reaction conditions. In the optimized procedure it was possible to eliminate nitrobenzene from the porphyrin synthesis and replace DMF by acetonitrile in the metalation reaction, concomitant with a significant reduction of reaction time and simplification of the purification procedure. The Fe(III)porphyrin is then tested as catalyst in the selective oxidation of aromatics at room temperature using a green oxidant (hydrogen peroxide) and green solvent (ethanol). Efficient epoxidation of indene and selective oxidation of 3,5-dimethylphenol and naphthalene to the corresponding quinones is observed.

  6. Recovery boiler model; Soodakattilan kehitystyoe III

    Energy Technology Data Exchange (ETDEWEB)

    Janka, K.; Ylitalo, M.; Sundstroem, K.; Helke, R.; Heinola, M. [Kvaerner Pulping Oy, Tampere (Finland)

    1997-10-01

    The recovery boiler model was further tested and developed. At this moment the model includes submodels for: droplet drying, pyrolysis, char burning, gas burning and for droplet trajectory. During 1996 the formation of CH{sub 4} during pyrolysis and release of sulfur was included to the model. Further the formation of NO from fuel nitrogen and formation of thermal- NO were included to the model using Arrhenius type reaction rate equations. The calculated results are realistic and the model is used as a tool to find out methods to increase the efficiency and availability and decrease the emissions. Analysing the results of the earlier field study of 8 boilers showed that the furnace heat load, fuming rate, find the black liquor composition have influence on the enrichment of the potassium to the fly ash. (orig.)

  7. Differential population synthesis of early-type galaxies. III. Synthesis results

    International Nuclear Information System (INIS)

    Pickles, A.J.

    1985-01-01

    Synthesis results are presented for 12 elliptical and five lenticular galaxies which cover nearly a 6 mag range of absolute magnitude in the Fornax cluster (V = 1430 km s -1 ). The results of age, metallicity, and mass-to-light ratio (M/L) determinations are presented differentially as functions of galactic luminosity and morphology. Bright elliptical galaxies are well represented by main-sequence turnoff colors of (V-R)/sub c/roughly-equal0.37 and B-Vroughly-equal0.70, in good agreement with O'Connell's results for bright Virgo ellipticals. The relatively young main-sequence turnoff ages, of 6-10 Gyr for ellipticals of all luminosities, indicate that substantial star formation activity occurred in these galaxies for a period of 6dagger10 Gyr after the epoch of globular cluster formation. There is strong evidence for small amounts of current star formation in at least the brightest ellipticals of all luminosities, indicate that substantial star formation in at least the brightest ellipticals, variation in the amount of which may account for significant dispersion in the cluster U-V versus V color-magnitude relation. A metallicity gradient in [Fe/H] of at least 0.16 dex per absolute magnitude is derived, with the brightest ellipticals being 2 to 3 times more metal-rich than solar. The mean metallicities and turnoff ages of the faintest ellipticals are probably dependent on environment. Distance-independent upper limits to galaxy M/L ratios derived from the syntheses conform well with M/L ratios derived from velocity dispersion measurements and give no evidence for unseen mass in the nuclei of early type galaxies of any luminosity

  8. Parametric Sensitivity Analysis of the WAVEWATCH III Model

    Directory of Open Access Journals (Sweden)

    Beng-Chun Lee

    2009-01-01

    Full Text Available The parameters in numerical wave models need to be calibrated be fore a model can be applied to a specific region. In this study, we selected the 8 most important parameters from the source term of the WAVEWATCH III model and subjected them to sensitivity analysis to evaluate the sensitivity of the WAVEWATCH III model to the selected parameters to determine how many of these parameters should be considered for further discussion, and to justify the significance priority of each parameter. After ranking each parameter by sensitivity and assessing their cumulative impact, we adopted the ARS method to search for the optimal values of those parameters to which the WAVEWATCH III model is most sensitive by comparing modeling results with ob served data at two data buoys off the coast of north eastern Taiwan; the goal being to find optimal parameter values for improved modeling of wave development. The procedure adopting optimal parameters in wave simulations did improve the accuracy of the WAVEWATCH III model in comparison to default runs based on field observations at two buoys.

  9. Argonne Bubble Experiment Thermal Model Development III

    Energy Technology Data Exchange (ETDEWEB)

    Buechler, Cynthia Eileen [Los Alamos National Lab. (LANL), Los Alamos, NM (United States)

    2018-01-11

    This report describes the continuation of the work reported in “Argonne Bubble Experiment Thermal Model Development” and “Argonne Bubble Experiment Thermal Model Development II”. The experiment was performed at Argonne National Laboratory (ANL) in 2014. A rastered 35 MeV electron beam deposited power in a solution of uranyl sulfate, generating heat and radiolytic gas bubbles. Irradiations were performed at beam power levels between 6 and 15 kW. Solution temperatures were measured by thermocouples, and gas bubble behavior was recorded. The previous report2 described the Monte-Carlo N-Particle (MCNP) calculations and Computational Fluid Dynamics (CFD) analysis performed on the as-built solution vessel geometry. The CFD simulations in the current analysis were performed using Ansys Fluent, Ver. 17.2. The same power profiles determined from MCNP calculations in earlier work were used for the 12 and 15 kW simulations. The primary goal of the current work is to calculate the temperature profiles for the 12 and 15 kW cases using reasonable estimates for the gas generation rate, based on images of the bubbles recorded during the irradiations. Temperature profiles resulting from the CFD calculations are compared to experimental measurements.

  10. Synthesis and biological activity of acetates of copper (II and iron (III for the control of Aedes aegypti (Diptera: Culicidae

    Directory of Open Access Journals (Sweden)

    Jéssica V. Nardeli

    2012-06-01

    Full Text Available This work aimed to the synthesis of basic acetates of Cu (II and Fe(III against larvae of Aedes aegypti and Gram negative and Gram positive. The transition metal ions Cu (II and Fe (III have bactericidal activity and are toxic to Aedes aegypti larvae in the eggs and larval stages of initial, precludes the eggs hatch and slow reproductive cycle of the insect. The theme investigates the importance of carboxyl groups in complex formation, transport and cellular internalization of the toxic ions. It is known that the bactericide or insecticide activity is due to metal ions and Cu (IIor Fe (III.

  11. Synthesis, structure, theoretical studies and luminescent properties of a ternary erbium(III) complex with acetylacetone and bathophenanthroline ligands

    Energy Technology Data Exchange (ETDEWEB)

    Martín-Ramos, Pablo [CEMDRX, Department of Physics, Universidade de Coimbra, Rua Larga, P-3004-516 Coimbra (Portugal); Advanced Materials Laboratory, ETSIIAA, Universidad de Valladolid, Avenida de Madrid 44, 34004 Palencia (Spain); Silva, Pedro S. Pereira, E-mail: psidonio@pollux.fis.uc.pt [CEMDRX, Department of Physics, Universidade de Coimbra, Rua Larga, P-3004-516 Coimbra (Portugal); Chamorro-Posada, Pedro [Higher Technical School of Telecommunications Engineering, Universidad de Valladolid, Campus Miguel Delibes, Paseo Belén 15, 47011 Valladolid (Spain); Silva, Manuela Ramos [CEMDRX, Department of Physics, Universidade de Coimbra, Rua Larga, P-3004-516 Coimbra (Portugal); Milne, Bruce F. [Centre for Computational Physics, Department of Physics, Universidade de Coimbra, P-3004-516 Coimbra (Portugal); Donostia International Physics Centre, Paseo Manuel de Lardizabal 4, 20018 Donostia-San Sebastián (Spain); Nogueira, Fernando [Centre for Computational Physics, Department of Physics, Universidade de Coimbra, P-3004-516 Coimbra (Portugal); Martín-Gil, Jesús [Advanced Materials Laboratory, ETSIIAA, Universidad de Valladolid, Avenida de Madrid 44, 34004 Palencia (Spain)

    2015-06-15

    A novel erbium(III) complex with acetylacetone (Hacac) and bathophenanthroline (4,7-diphenyl-1,10-phenanthroline, bath) ligands, formulated as [Er(acac){sub 3}(bath)], has been characterized by elemental analysis, X-ray diffraction, thermogravimetric analysis, Fourier transform infrared spectroscopy, Raman spectroscopy, absorption and emission spectroscopies. In the theoretical part of this study, semi-empirical quantum chemistry methods using AM1, PM3, PM6 and PM7 models have been employed to predict the structure of the complex, calculate the geometric and crystallographic parameters, and make comparisons with spectroscopic data using INDO/S-CI calculations. Real-time time-dependent density-functional theory (TDDFT) has also been used to calculate the optical absorption spectrum of the complex in the gas phase. - Highlights: • Synthesis and structure of a new erbium(III) β-diketonate complex. • TDDFT used for the first time to calculate the optical absorption spectrum. • Complex show strong near-infrared luminescence at 1.53 µm due to antenna effect.

  12. Synthesis, structure, theoretical studies and luminescent properties of a ternary erbium(III) complex with acetylacetone and bathophenanthroline ligands

    International Nuclear Information System (INIS)

    Martín-Ramos, Pablo; Silva, Pedro S. Pereira; Chamorro-Posada, Pedro; Silva, Manuela Ramos; Milne, Bruce F.; Nogueira, Fernando; Martín-Gil, Jesús

    2015-01-01

    A novel erbium(III) complex with acetylacetone (Hacac) and bathophenanthroline (4,7-diphenyl-1,10-phenanthroline, bath) ligands, formulated as [Er(acac) 3 (bath)], has been characterized by elemental analysis, X-ray diffraction, thermogravimetric analysis, Fourier transform infrared spectroscopy, Raman spectroscopy, absorption and emission spectroscopies. In the theoretical part of this study, semi-empirical quantum chemistry methods using AM1, PM3, PM6 and PM7 models have been employed to predict the structure of the complex, calculate the geometric and crystallographic parameters, and make comparisons with spectroscopic data using INDO/S-CI calculations. Real-time time-dependent density-functional theory (TDDFT) has also been used to calculate the optical absorption spectrum of the complex in the gas phase. - Highlights: • Synthesis and structure of a new erbium(III) β-diketonate complex. • TDDFT used for the first time to calculate the optical absorption spectrum. • Complex show strong near-infrared luminescence at 1.53 µm due to antenna effect

  13. Iron(III Fluorinated Porphyrins: Greener Chemistry from Synthesis to Oxidative Catalysis Reactions

    Directory of Open Access Journals (Sweden)

    Susana L. H. Rebelo

    2016-04-01

    Full Text Available Iron(III fluorinated porphyrins play a central role in the biomimetics of heme enzymes and enable cleaner routes to the oxidation of organic compounds. The present work reports significant improvements in the eco-compatibility of the synthesis of 5,10,15,20-tetrakis-pentafluorophenylporphyrin (H2TPFPP and the corresponding iron complex [Fe(TPFPPCl], and the use of [Fe(TPFPPCl] as an oxidation catalyst in green conditions. The preparations of H2TPFPP and [Fe(TPFPPCl] typically use toxic solvents and can be made significantly greener and simpler using microwave heating and optimization of the reaction conditions. In the optimized procedure it was possible to eliminate nitrobenzene from the porphyrin synthesis and replace DMF by acetonitrile in the metalation reaction, concomitant with a significant reduction of reaction time and simplification of the purification procedure. The Fe(IIIporphyrin is then tested as catalyst in the selective oxidation of aromatics at room temperature using a green oxidant (hydrogen peroxide and green solvent (ethanol. Efficient epoxidation of indene and selective oxidation of 3,5-dimethylphenol and naphthalene to the corresponding quinones is observed.

  14. Mechanochemical synthesis and intercalation of Ca(II)Fe(III)-layered double hydroxides

    Energy Technology Data Exchange (ETDEWEB)

    Ferencz, Zs.; Szabados, M.; Varga, G.; Csendes, Z. [Department of Organic Chemistry, University of Szeged, Dóm tér 8, Szeged H-6720 (Hungary); Materials and Solution Structure Research Group, Institute of Chemistry, University of Szeged, Aradi Vértanúk tere 1, Szeged H-6720 (Hungary); Kukovecz, Á. [Department of Applied and Environmental Chemistry, University of Szeged, Rerrich Béla tér 1, Szeged H-6720 (Hungary); MTA-SZTE “Lendület” Porous Nanocomposites Research Group, Rerrich Béla tér 1, Szeged H-6720 (Hungary); Kónya, Z. [Department of Applied and Environmental Chemistry, University of Szeged, Rerrich Béla tér 1, Szeged H-6720 (Hungary); MTA-SZTE Reaction Kinetics and Surface Chemistry Research Group, Rerrich Béla tér 1, Szeged H-6720 (Hungary); Carlson, S. [MAX IV Laboratory, Ole Römers väg 1, Lund SE-223 63 (Sweden); Sipos, P. [Materials and Solution Structure Research Group, Institute of Chemistry, University of Szeged, Aradi Vértanúk tere 1, Szeged H-6720 (Hungary); Department of Inorganic and Analytical Chemistry, University of Szeged, Dóm tér 7, Szeged H-6720 (Hungary); and others

    2016-01-15

    A mechanochemical method (grinding the components without added water – dry grinding, followed by further grinding in the presence of minute amount of water or NaOH solution – wet grinding) was used in this work for the preparation and intercalation of CaFe-layered double hydroxides (LDHs). Both the pristine LDHs and the amino acid anion (cystinate and tyrosinate) intercalated varieties were prepared by the two-step grinding procedure in a mixer mill. By systematically changing the conditions of the preparation method, a set of parameters could be determined, which led to the formation of close to phase-pure LDH. The optimisation procedure was also applied for the intercalation processes of the amino acid anions. The resulting materials were structurally characterised by a range of methods (X-ray diffractometry, scanning electron microscopy, energy dispersive analysis, thermogravimetry, X-ray absorption and infra-red spectroscopies). It was proven that this simple mechanochemical procedure was able to produce complex organic–inorganic nanocomposites: LDHs intercalated with amino acid anions. - Graphical abstract: Amino acid anion-Ca(II)Fe(III)-LDHs were successfully prepared by a two-step milling procedure. - Highlights: • Synthesis of pristine and amino acid intercalated CaFe-LDHs by two-step milling. • Identifying the optimum synthesis and intercalation parameters. • Characterisation of the samples with a range of instrumental methods.

  15. Technetium cyanide chemistry: synthesis and characterization of technetium(III) and -(V) cyanide complexes

    International Nuclear Information System (INIS)

    Trop, H.S.; Jones, A.G.; Davison, A.

    1980-01-01

    Several new technetium cyanide complexes have been prepared and characterized. The reaction of ammonium hexaiodotechnetate(IV) with potassium cyanide in refluxing aqueous methanol under nitrogen yields potassium heptacyanotechnetate(III) dihydrate, K 4 Tc(CN) 7 .2H 2 O (1). Infrared and Raman measurements indicate that 1 has a pentagonal bipyramidal structure (D/sub 5h/) in both solid and solution. Aqueous solutions of 1 are air sensitive, decomposing to potassium oxopentacyanotechnetate(V) tetrahydrate, K 2 TcO(CN) 5 .4H 2 O (2). This species can also be prepared from the reaction of TcO 2 .xH 2 O with hot aqueous potassium cyanide solutions. Hydrolysis of 2 in water yields potassium trans-dioxo-tetracyanotechnetate(V), K 3 TcO 2 (CN) 4 (3). Preparation of 3 can also be achieved from the treatment of [TcO 2 (Py) 4 ]ClO 4 .2H 2 O with aqueous potassium cyanide. Infrared and Raman measurements on 3 are consistent with the proposed trans-dioxo (D/sub 4h/) structure. Reaction of the oxotetrachlorotechnetate(V) anion, TcOCl 4 , with potassium cyanide in methanol produces trans-oxomethoxytetracyanotechnetate(V). [TcO(OMe)(CN) 4 ] (4). The full details of the synthesis and characterization of these interesting technetium(III) and -(V) complexes, as well as observations on the infrared and Raman spectra of trans-dioxo metal complexes and the hydrolysis of species 2, are presented

  16. Bioenergetics and ATP Synthesis during Exercise: Role of Group III/IV Muscle Afferents.

    Science.gov (United States)

    Broxterman, Ryan M; Layec, Gwenael; Hureau, Thomas J; Morgan, David E; Bledsoe, Amber D; Jessop, Jacob E; Amann, Markus; Richardson, Russell S

    2017-12-01

    The purpose of this study was to investigate the role of the group III/IV muscle afferents in the bioenergetics of exercising skeletal muscle beyond constraining the magnitude of metabolic perturbation. Eight healthy men performed intermittent isometric knee-extensor exercise to task failure at ~58% maximal voluntary contraction under control conditions (CTRL) and with lumbar intrathecal fentanyl to attenuate group III/IV leg muscle afferents (FENT). Intramuscular concentrations of phosphocreatine (PCr), inorganic phosphate (Pi), diprotonated phosphate (H2PO4), adenosine triphosphate (ATP), and pH were determined using phosphorous magnetic resonance spectroscopy (P-MRS). The magnitude of metabolic perturbation was significantly greater in FENT compared with CTRL for [Pi] (37.8 ± 16.8 vs 28.6 ± 8.6 mM), [H2PO4] (24.3 ± 12.2 vs 17.9 ± 7.1 mM), and [ATP] (75.8% ± 17.5% vs 81.9% ± 15.8% of baseline), whereas there was no significant difference in [PCr] (4.5 ± 2.4 vs 4.4 ± 2.3 mM) or pH (6.51 ± 0.10 vs 6.54 ± 0.14). The rate of perturbation in [PCr], [Pi], [H2PO4], and pH was significantly faster in FENT compared with CTRL. Oxidative ATP synthesis was not significantly different between conditions. However, anaerobic ATP synthesis, through augmented creatine kinase and glycolysis reactions, was significantly greater in FENT than in CTRL, resulting in a significantly greater ATP cost of contraction (0.049 ± 0.016 vs 0.038 ± 0.010 mM·min·N). Group III/IV muscle afferents not only constrain the magnitude of perturbation in intramuscular Pi, H2PO4, and ATP during small muscle mass exercise but also seem to play a role in maintaining efficient skeletal muscle contractile function in men.

  17. Model or metaphor. More comments on the BEIR III report

    International Nuclear Information System (INIS)

    Herbert, D.E.

    1983-01-01

    Data have been obtained for Hiroshima and Nagasaki from which were prepared the estimates of somatic risk coefficients for ionizing radiation presented in the BEIR III Report. Several Poisson regression models of these data by both Bayesian and Sampling Theory methods. The results of the evaluations disclose some interesting idiosyncracies in the statistical methods by which the BEIR III estimates and inferences were obtained. The paper presents these results in the format of a textual criticism of the foundations of the received estimates of risk that are presented in the Somatic Effects Sections of the BEIR III Report. Whatever the resolution of the current difficulties with the validity of the T65 estimates of dose, the utility of any estimates of risk coefficients depends upon the suitability of the statistical methods by which any estimates of dose are mapped into estimates of risk. The statistical methods of the BEIR III Report seem idiosyncratic. Use of standard methods discloses that its rival models (LQ-L, L-L AND Q-L) may be more effective as metaphors of expression than as models of radiation response

  18. Synthesis, structural characterization, luminescent properties and theoretical study of three novel lanthanide metal-organic frameworks of Ho(III), Gd(III) and Eu(III) with 2,5-thiophenedicarboxylate anion

    Energy Technology Data Exchange (ETDEWEB)

    Marques, Lippy F. [Instituto de Química, Universidade do Estado do Rio de Janeiro, Rio de Janeiro 20550-013 (Brazil); Correa, Charlane C. [Departamento de Química-ICE, Universidade Federal de Juiz de Fora, Juiz de Fora-MG, 36036-330 (Brazil); Ribeiro, Sidney J.L.; Santos, Molíria V. dos [Institute of Chemistry, São Paulo State University − UNESP, CP 355 Araraquara-SP 14801-970 Brazil (Brazil); Dutra, José Diogo L.; Freire, Ricardo O. [Pople Computational Chemistry Laboratory, Departamento de Química, Universidade Federal de Sergipe, São Cristóvão-SE 49100-000 (Brazil); Machado, Flávia C., E-mail: flavia.machado@ufjf.edu.br [Departamento de Química-ICE, Universidade Federal de Juiz de Fora, Juiz de Fora-MG, 36036-330 (Brazil)

    2015-07-15

    In this paper, the synthesis of three new metal-organic frameworks of lanthanides (LnMOFs) ([Ln{sub 2}(2,5-tdc){sub 3}(dmso){sub 2}]·H{sub 2}O){sub n} (Ln=Ho (1); Gd (2); Eu (3); 2,5-tdc=2,5-thiophenedicarboxylate anion; dmso=dimethylsulfoxide), and their complete characterization, including single crystal X-ray diffraction, FTIR spectroscopy and thermogravimetric analysis are reported. In especial, photophysical properties of Eu(III) complex have been studied in detail via both theoretical and experimental approaches. Crystal structure of (1) reveals that each lanthanide ion is seven-coordinated by oxygen atoms in an overall distorted capped trigonal – prismatic geometry. The 2,5-tdc{sup 2−} ligands connect four Ln(III) centers, adopting (κ{sup 1}–κ{sup 1})–(κ{sup 1}–κ{sup 1})–μ{sub 4} coordination mode, generating an 8-connected uninodal 3D network. In addition, theoretical studies for Eu(III) complex were performed using the Sparkle model for lanthanide complexes. - Graphical abstract: Three new metal-organic frameworks of lanthanides (LnMOFs) ([Ln{sub 2}(2,5-tdc){sub 3}(dmso){sub 2}]·H{sub 2}O){sub n} (Ln=Ho (1); Gd (2); Eu (3); 2,5-tdc=2,5-thiophenedicarboxylate anion; dmso=dimethylsulfoxide), were synthesized and their complete characterization, including single crystal X-ray diffraction, FTIR spectroscopy and thermogravimetric analysis are reported. In especial, photophysical properties of Eu(III) complex have been studied in detail via both theoretical and experimental approaches. - Highlights: • Three new LnMOFs were synthesized and fully characterized. • Ho{sup 3+}, Gd{sup 3+} and Eu{sup 3+} complexes photoluminescence properties were investigated. • Theoretical approaches for Eu{sup 3+} complex luminescence has been performed. • An energy level diagram is used to establish the ligand-to-metal energy transfer. • These metal−organic frameworks can act as light conversion molecular devices.

  19. Thermal Modeling Method Improvements for SAGE III on ISS

    Science.gov (United States)

    Liles, Kaitlin; Amundsen, Ruth; Davis, Warren; McLeod, Shawn

    2015-01-01

    The Stratospheric Aerosol and Gas Experiment III (SAGE III) instrument is the fifth in a series of instruments developed for monitoring aerosols and gaseous constituents in the stratosphere and troposphere. SAGE III will be delivered to the International Space Station (ISS) via the SpaceX Dragon vehicle. A detailed thermal model of the SAGE III payload, which consists of multiple subsystems, has been developed in Thermal Desktop (TD). Many innovative analysis methods have been used in developing this model; these will be described in the paper. This paper builds on a paper presented at TFAWS 2013, which described some of the initial developments of efficient methods for SAGE III. The current paper describes additional improvements that have been made since that time. To expedite the correlation of the model to thermal vacuum (TVAC) testing, the chambers and GSE for both TVAC chambers at Langley used to test the payload were incorporated within the thermal model. This allowed the runs of TVAC predictions and correlations to be run within the flight model, thus eliminating the need for separate models for TVAC. In one TVAC test, radiant lamps were used which necessitated shooting rays from the lamps, and running in both solar and IR wavebands. A new Dragon model was incorporated which entailed a change in orientation; that change was made using an assembly, so that any potential additional new Dragon orbits could be added in the future without modification of the model. The Earth orbit parameters such as albedo and Earth infrared flux were incorporated as time-varying values that change over the course of the orbit; despite being required in one of the ISS documents, this had not been done before by any previous payload. All parameters such as initial temperature, heater voltage, and location of the payload are defined based on the case definition. For one component, testing was performed in both air and vacuum; incorporating the air convection in a submodel that was

  20. Mitochondrial complex III defects contribute to inefficient respiration and ATP synthesis in the myocardium of Trypanosoma cruzi-infected mice.

    Science.gov (United States)

    Wen, Jian-Jun; Garg, Nisha Jain

    2010-01-01

    In this study, we conducted a thorough analysis of mitochondrial bioenergetic function as well as the biochemical and molecular factors that are deregulated and contribute to compromised adenosine triphosphate (ATP) production in the myocardium during Trypanosoma cruzi infection. We show that ADP-stimulated state 3 respiration and ATP synthesis supported by pyruvate/malate (provides electrons to complex I) and succinate (provides electrons to complex II) substrates were significantly decreased in left ventricular tissue and isolated cardiac mitochondria of infected mice. The decreased mitochondrial ATP synthesis in infected murine hearts was not a result of uncoupling between the electron-transport chain and oxidative phosphorylation and decreased availability of the intermediary metabolites (e.g., NADH). The observed decline in the activities of complex-I, -IV, and -V was not physiologically relevant and did not contribute to compromised respiration and ATP synthesis in infected myocardium. Instead, complex III activity was decreased above the threshold level and contributed to respiratory-chain inefficiency and the resulting decline in mitochondrial ATP synthesis in infected myocardium. The loss in complex III activity occurred as a consequence of cytochrome b depletion. Treatment of infected mice with phenyl-alpha-tert-butyl nitrone (PBN, antioxidant) was beneficial in preserving the mtDNA-encoded cytochrome b expression, and subsequently resulted in improved complex III activity, mitochondrial respiration, and ATP production in infected myocardium. Overall, we provide novel data on the mechanism(s) involved in cardiac bioenergetic inefficiency during T. cruzi infection.

  1. Bianchi VI0 and III models: self-similar approach

    International Nuclear Information System (INIS)

    Belinchon, Jose Antonio

    2009-01-01

    We study several cosmological models with Bianchi VI 0 and III symmetries under the self-similar approach. We find new solutions for the 'classical' perfect fluid model as well as for the vacuum model although they are really restrictive for the equation of state. We also study a perfect fluid model with time-varying constants, G and Λ. As in other studied models we find that the behaviour of G and Λ are related. If G behaves as a growing time function then Λ is a positive decreasing time function but if G is decreasing then Λ 0 is negative. We end by studying a massive cosmic string model, putting special emphasis in calculating the numerical values of the equations of state. We show that there is no SS solution for a string model with time-varying constants.

  2. Synthesis of Ruthenium(III Phthalocyanine with Di-axial Bromo Ligands - A Promising Molecular Conductor with Giant Negative Magnetoresistance

    Directory of Open Access Journals (Sweden)

    Mario A.V. Gamboa

    2015-01-01

    Full Text Available The electron transport of Phthalocyanines (Pc with central metal and di-axial ligands (such as FeIII(PcL2; where L = CN, Cl, Br originates from its intermolecular Pc π-π orbital overlap while its giant negative magnetoresistance (GNMR arises from its intramolecular Pc-π(HOMO and Fe-d (s=1/2 interaction. However, the π-d interaction tends to localize itinerant electrons resulting in the decrease in the conductivity of the FeIII(PcL2 series compared to the non-magnetic CoIII(PcL2 where π-d interaction is absent. More so, the axial ligand field energy of the FeIII(PcL2 system is found to have the ability to proportionally modulate the π-d interaction. In reference thereof, theoretical calculations point that isostructural RuIII(PcBr2 would provide the best balance of π-d orbital energy interplay. That is, RuIII(PcBr2 is expected to be a molecule with high electrical conductivity and GNMR which would make it an ideal magnetic molecular conductor. This paper reports on the synthesis of RuIII(PcBr2.

  3. Porphyrin Co(III-Nitrene Radical Mediated Pathway for Synthesis of o-Aminoazobenzenes

    Directory of Open Access Journals (Sweden)

    Monalisa Goswami

    2018-05-01

    Full Text Available Azobenzenes are versatile compounds with a range of applications, including dyes and pigments, food additives, indicators, radical reaction initiators, molecular switches, etc. In this context, we report a general method for synthesizing o-aminoazobenzenes using the commercially available cobalt(II tetraphenyl porphyrin [CoII(TPP]. The net reaction is a formal dimerization of two phenyl azides with concomitant loss of two molecules of dinitrogen. The most commonly used methodology to synthesize azobenzenes is based on the initial diazotization of an aromatic primary amine at low temperatures, which then reacts with an electron rich aromatic nucleophile. As such, this limits the synthesis of azobenzenes with an amine functionality. In contrast, the method we report here relies heavily on the o-amine moiety and retains it in the product. The reaction is metal catalyzed and proceeds through a porphyrin Co(III-nitrene radical intermediate, which is known to form on activation of organic azides at the cobalt center. The synthesized o-aminoazobenzenes are bathochromatically shifted, as compared to azobenzenes without amine substituents. Based on the crystal structure of one of the products, strong H-bonding between the N-atom of the azo functionality and the H of the NH2 substituent is shown to stabilize the trans isomeric form of the product. The NH2 substituents offers possibilities for further functionalization of the synthesized azo compounds.

  4. Neutral, seven-coordinate dioxime complexes of technetium(III): Synthesis and characterization

    International Nuclear Information System (INIS)

    Linder, K.E.; Malley, M.F.; Gougoutas, J.Z.; Unger, S.E.; Nunn, A.D.

    1990-01-01

    The tin-capped complexes 99 Tc(oxime) 3 (μ-OH)SnCl 3 [oxime = dimethylglyoxime (DMG) or cyclohexanedione dioxime (CDO)] can be prepared by the reduction of NH 4 TcO 4 with 2 equiv of SnCl 2 in the presence of dioxime and HCl. These tin-capped complexes can be readily converted into a new class of uncapped Tc-dioxime compounds, TcCl(oxime) 3 , by treatment with HCl. This reaction is reversible. Both the tin-capped and uncapped tris(dioxime) complexes can be converted to the previously reported boron-capped Tc-dioxime complexes TcCl(oxime) 3 BR (R = alkyl, OH) by reaction with boronic acids or with boric acid at low pH. All of these complexes [Tc(oxime) 3 (μ-OH)SnCl 3 , TcCl(oxime) 3 , and TcCl(oxime) 3 BR] appear to be neutral, seven-coordinate compounds of technetium(III). They have been characterized by elemental analysis, 1 H NMR and UV/visible spectroscopy, conductivity, and fast atom bombardment mass spectrometry. The synthesis, characterization, and reactivity of these compounds is discussed. The x-ray crystal structure analysis of TcCl(DMG) 3 and an abbreviated structure report on TcCl(DMG) 3 MeB are described. Crystal data for TcCl(DMG) 3 are reported. 23 refs., 6 figs., 5 tabs

  5. Rhombus-shaped tetranuclear [Ln4] complexes [Ln = Dy(III) and Ho(III)]: synthesis, structure, and SMM behavior.

    Science.gov (United States)

    Chandrasekhar, Vadapalli; Hossain, Sakiat; Das, Sourav; Biswas, Sourav; Sutter, Jean-Pascal

    2013-06-03

    The reaction of a new hexadentate Schiff base hydrazide ligand (LH3) with rare earth(III) chloride salts in the presence of triethylamine as the base afforded two planar tetranuclear neutral complexes: [{(LH)2Dy4}(μ2-O)4](H2O)8·2CH3OH·8H2O (1) and [{(LH)2Ho4}(μ2-O)4](H2O)8·6CH3OH·4H2O (2). These neutral complexes possess a structure in which all of the lanthanide ions and the donor atoms of the ligand remain in a perfect plane. Each doubly deprotonated ligand holds two Ln(III) ions in its two distinct chelating coordination pockets to form [LH(Ln)2](4+) units. Two such units are connected by four [μ2-O](2-) ligands to form a planar tetranuclear assembly with an Ln(III)4 core that possesses a rhombus-shaped structure. Detailed static and dynamic magnetic analysis of 1 and 2 revealed single-molecule magnet (SMM) behavior for complex 1. A peculiar feature of the χM" versus temperature curve is that two peaks that are frequency-dependent are revealed, indicating the occurrence of two relaxation processes that lead to two energy barriers (16.8 and 54.2 K) and time constants (τ0 = 1.4 × 10(-6) s, τ0 = 7.2 × 10(-7) s). This was related to the presence of two distinct geometrical sites for Dy(III) in complex 1.

  6. Manganese associated nanoparticles agglomerate of iron(III) oxide: synthesis, characterization and arsenic(III) sorption behavior with mechanism.

    Science.gov (United States)

    Gupta, Kaushik; Maity, Arjun; Ghosh, Uday Chand

    2010-12-15

    Three samples of manganese associated hydrous iron(III) oxide (MNHFO), prepared by incinerating metal hydroxide precipitate at T (± 5)=90, 300 and 600°C, showed increase of crystalline nature in XRD patterns with decreasing As(III) removal percentages. TEM images showed the increase of crystallinity from sample-1 (MNHFO-1) to sample-3 (MNHFO-3). Dimensions (nm) of particles estimated were 5.0, 7.0 and 97.5. Optimization of pH indicated that MNHFO-1 could remove aqueous As(III) efficiently at pH between 3.0 and 7.0. Kinetic and equilibrium data of reactions under the experimental conditions described the pseudo-second order and the Langmuir isotherm equations very well, respectively. The Langmuir capacity (q(m)) estimated was 691.04 mmol kg(-1). The values of enthalpy, Gibb's free energy and entropy changes (ΔH(0)=+23.23 kJ mol(-1), ΔG(0)=-3.43 to -7.20 kJ mol(-1) at T=283-323K, ΔS(0)=+0.094 kJ mol(-1)K(-1)) suggested that the reaction was endothermic, spontaneous and took place with increasing entropy. The As(III) sorbed by MNHFO-1 underwent surface oxidation to As(V), and evidences appeared from the XPS and FTIR investigations. MNHFO-1 packed column (internal diameter: 1.0 cm, height: 3.7 cm) filtered 11.5 dm(3) groundwater (105 μg As dm(-3)) with reducing arsenic concentration to ≤ 10 μg dm(-3). Copyright © 2010 Elsevier B.V. All rights reserved.

  7. Sensitivity analysis of the terrestrial food chain model FOOD III

    International Nuclear Information System (INIS)

    Zach, Reto.

    1980-10-01

    As a first step in constructing a terrestrial food chain model suitable for long-term waste management situations, a numerical sensitivity analysis of FOOD III was carried out to identify important model parameters. The analysis involved 42 radionuclides, four pathways, 14 food types, 93 parameters and three percentages of parameter variation. We also investigated the importance of radionuclides, pathways and food types. The analysis involved a simple contamination model to render results from individual pathways comparable. The analysis showed that radionuclides vary greatly in their dose contribution to each of the four pathways, but relative contributions to each pathway are very similar. Man's and animals' drinking water pathways are much more important than the leaf and root pathways. However, this result depends on the contamination model used. All the pathways contain unimportant food types. Considering the number of parameters involved, FOOD III has too many different food types. Many of the parameters of the leaf and root pathway are important. However, this is true for only a few of the parameters of animals' drinking water pathway, and for neither of the two parameters of mans' drinking water pathway. The radiological decay constant increases the variability of these results. The dose factor is consistently the most important variable, and it explains most of the variability of radionuclide doses within pathways. Consideration of the variability of dose factors is important in contemporary as well as long-term waste management assessment models, if realistic estimates are to be made. (auth)

  8. SYNTHESIS AND STRUCTURE OF BIS(PHENYLTETRAMETHYLCYCLOPENTADIENYL)TITANIUM(III) HYDRIDE - THE FIRST MONOMERIC BIS(CYCLOPENTADIENYL)TITANIUM(III) HYDRIDE : The First Monomeric Bis(cyclopentadienyl)titanium(III) Hydride

    NARCIS (Netherlands)

    de Wolf, J.M.; Meetsma, A.; Teuben, J.H

    1995-01-01

    The first structurally characterized monomeric bis(cyclopentadienyl)titanium(III) hydride, (C(5)PhMe(4))(2)TiH (4), was synthesized by hydrogenolysis of (C(5)PhMe(4))(2)TiMe (5). Hydride 4 was found to be a monomeric bent sandwich by X-ray diffraction methods, and the pentamethylcyclopentadienyl

  9. Synthesis Characterization and Decomposition Studies of tris[N-N-dibenzyidithocarbaso)Indium (III) Chemical Spray Deposition of Polycrystalline CuInS2 on Copper Films

    Science.gov (United States)

    Hehemann, David G.; Lau, J. Eva; Harris, Jerry D.; Hoops, Michael D.; Duffy, Norman V.

    2005-01-01

    This paper presents the results of the synthesis characterization and decomposition studies of tris[N-N-dibenzyidithocarbaso)Indium (III) with chemical spray deposition of polycrystalline CuInS2 on Copper Films.

  10. Synthesis, characterization and sup 23 Na NMR shift studies of a novel dysprosium(III) crown ether texaphyrin

    Energy Technology Data Exchange (ETDEWEB)

    Sessler, J.L.; Mody, T.D. (Texas Univ., Austin, TX (United States). Dept. of Chemistry); Ramasamy, R.; Sherry, A.D. (Texas Univ., Dallas, TX (United States))

    1992-05-01

    The synthesis and characterization of a novel dysprosium(III) crown-ether texaphyrin (Dy(BCTxp)){sup 2+} is reported. This complex was designed to serve as a ditopic chelate for both dysprosium(III) and sodium cations. {sup 23}Sodium NMR spectroscopic studies indicates that titration of Na{sup +} with increasing concentrations of (Dy(BCTxp)){sup 2+} results in a shift toward higher frequency and gives a net hyperfine shift of 0.86 ppm. Sodium complexation is taking place into the crown subunit in (Dy(BCTxp)){sup 2+} and the degree of complexation is not reduced substantially by the positive charge on the dysprosium(III) portion of this binucleating system.

  11. Cr(III), Fe(III) and Co(III) complexes of tetradentate (ONNO) Schiff base ligands: Synthesis, characterization, properties and biological activity

    Science.gov (United States)

    Keskioğlu, Eren; Gündüzalp, Ayla Balaban; Çete, Servet; Hamurcu, Fatma; Erk, Birgül

    2008-08-01

    A series of metal complexes were synthesized from equimolar amounts of Schiff bases: 1,4-bis[3-(2-hydroxy-1-naphthaldimine)propyl]piperazine (bappnaf) and 1,8-bis[3-(2-hydroxy-1-naphthaldimine)- p-menthane (damnaf) with metal chlorides. All of synthesized compounds were characterized by elemental analyses, spectral (UV-vis, IR, 1H- 13C NMR, LC-MS) and thermal (TGA-DTA) methods, magnetic and conductance measurements. Schiff base complexes supposed in tetragonal geometry have the general formula [M(bappnaf or damnaf)]Cl· nH 2O, where M = Cr(III), Co(III) and n = 2, 3. But also Fe(III) complexes have octahedral geometry by the coordination of two water molecules and the formula is [Fe(bappnaf or damnaf)(H 2O) 2]Cl. The changes in the selected vibration bands in FT-IR indicate that Schiff bases behave as (ONNO) tetradentate ligands and coordinate to metal ions from two phenolic oxygen atoms and two azomethine nitrogen atoms. Conductance measurements suggest 1:1 electrolytic nature of the metal complexes. The synthesized compounds except bappnaf ligand have the antimicrobial activity against the bacteria: Escherichia coli (ATCC 11230), Yersinia enterocolitica (ATCC 1501), Bacillus magaterium (RSKK 5117), Bacillus subtilis (RSKK 244), Bacillus cereus (RSKK 863) and the fungi: Candida albicans (ATCC 10239). These results have been considerably interest in piperazine derivatives due to their significant applications in antimicrobial studies.

  12. Synthesis, characterisation and biological properties of gold(III) compounds with modified bipyridine and bipyridylamine ligands.

    Science.gov (United States)

    Casini, Angela; Diawara, Mariam Celine; Scopelliti, Rosario; Zakeeruddin, Shaik Mohammed; Grätzel, Michael; Dyson, Paul J

    2010-03-07

    Square planar gold(III) complexes that contain functionalised bipyridine ligands of general formula [Au(N--N)Cl(2)][PF(6)] [where N--N = 2,2'-bipyridine, 4,4'-dimethyl-2,2'-bipyridine, 4,4'-dimethoxy-2,2'-bipyridine and 4,4'-diamino-2,2'-bipyridine] have been prepared and characterised by NMR spectroscopy and mass spectrometry. Two of the complexes have also been characterised in the solid state by X-ray crystallography. In addition, a gold(iii) compound bearing a dipyridin-2-ylamine ligand was also prepared and characterised. The complexes were found to undergo hydrolysis under pseudo-physiological conditions. Moreover, the complexes showed moderate to good cytotoxicity in vitro towards the A2780 human ovarian carcinoma cell line and the cisplatin resistant variant A2780cisR. Reactivity studies with biomolecules, such as reducing agents, plasmid DNA and a model protein (ubiquitin) were also performed to provide tentative insights into the mode of action of the complexes.

  13. Nebular Continuum and Line Emission in Stellar Population Synthesis Models

    Energy Technology Data Exchange (ETDEWEB)

    Byler, Nell; Dalcanton, Julianne J. [Department of Astronomy, University of Washington, Box 351580, Seattle, WA 98195 (United States); Conroy, Charlie; Johnson, Benjamin D., E-mail: ebyler@astro.washington.edu [Department of Astronomy, Harvard University, Cambridge, MA 02138 (United States)

    2017-05-01

    Accounting for nebular emission when modeling galaxy spectral energy distributions (SEDs) is important, as both line and continuum emissions can contribute significantly to the total observed flux. In this work, we present a new nebular emission model integrated within the Flexible Stellar Population Synthesis code that computes the line and continuum emission for complex stellar populations using the photoionization code Cloudy. The self-consistent coupling of the nebular emission to the matched ionizing spectrum produces emission line intensities that correctly scale with the stellar population as a function of age and metallicity. This more complete model of galaxy SEDs will improve estimates of global gas properties derived with diagnostic diagrams, star formation rates based on H α , and physical properties derived from broadband photometry. Our models agree well with results from other photoionization models and are able to reproduce observed emission from H ii regions and star-forming galaxies. Our models show improved agreement with the observed H ii regions in the Ne iii/O ii plane and show satisfactory agreement with He ii emission from z = 2 galaxies, when including rotating stellar models. Models including post-asymptotic giant branch stars are able to reproduce line ratios consistent with low-ionization emission regions. The models are integrated into current versions of FSPS and include self-consistent nebular emission predictions for MIST and Padova+Geneva evolutionary tracks.

  14. Cellular ATP synthesis mediated by type III sodium-dependent phosphate transporter Pit-1 is critical to chondrogenesis.

    Science.gov (United States)

    Sugita, Atsushi; Kawai, Shinji; Hayashibara, Tetsuyuki; Amano, Atsuo; Ooshima, Takashi; Michigami, Toshimi; Yoshikawa, Hideki; Yoneda, Toshiyuki

    2011-01-28

    Disturbed endochondral ossification in X-linked hypophosphatemia indicates an involvement of P(i) in chondrogenesis. We studied the role of the sodium-dependent P(i) cotransporters (NPT), which are a widely recognized regulator of cellular P(i) homeostasis, and the downstream events in chondrogenesis using Hyp mice, the murine homolog of human X-linked hypophosphatemia. Hyp mice showed reduced apoptosis and mineralization in hypertrophic cartilage. Hyp chondrocytes in culture displayed decreased apoptosis and mineralization compared with WT chondrocytes, whereas glycosaminoglycan synthesis, an early event in chondrogenesis, was not altered. Expression of the type III NPT Pit-1 and P(i) uptake were diminished, and intracellular ATP levels were also reduced in parallel with decreased caspase-9 and caspase-3 activity in Hyp chondrocytes. The competitive NPT inhibitor phosphonoformic acid and ATP synthesis inhibitor 3-bromopyruvate disturbed endochondral ossification with reduced apoptosis in vivo and suppressed apoptosis and mineralization in conjunction with reduced P(i) uptake and ATP synthesis in WT chondrocytes. Overexpression of Pit-1 in Hyp chondrocytes reversed P(i) uptake and ATP synthesis and restored apoptosis and mineralization. Our results suggest that cellular ATP synthesis consequent to P(i) uptake via Pit-1 plays an important role in chondrocyte apoptosis and mineralization, and that chondrogenesis is ATP-dependent.

  15. Controller Synthesis using Qualitative Models and Constraints

    OpenAIRE

    Ramamoorthy, Subramanian; Kuipers, Benjamin J

    2004-01-01

    Many engineering systems require the synthesis of global behaviors in nonlinear dynamical systems. Multiple model approaches to control design make it possible to synthesize robust and optimal versions of such global behaviors. We propose a methodology called Qualitative Heterogeneous Control that enables this type of control design. This methodology is based on a separation of concerns between qualitative correctness and quantitative optimization. Qualitative sufficient conditions are derive...

  16. Synthesis of novel '4+1' Tc(III)/Re(III) mixed-ligand complexes with dendritically modified ligands

    International Nuclear Information System (INIS)

    Gniazdowska, E.; Kuenstler, J.U.; Stephan, H.; Pietzsch, H.J.

    2006-01-01

    Coordination chemistry of technetium and rhenium attracts a considerable interest due to the nuclear medicine applications of their radionuclides. Inert, so-called '3+1' or '4+1' technetium/rhenium mixed-ligand complexes open a new way to application of 99 mTc/ 188 Re labeled compounds in tumor diagnosis and therapy. In the presented paper, authors describe the synthesis and study of novel 99 mTc/ 188 Re complexes with dendritically functionalized tetradentate (tripodal chelator 2,2',2''-nitrilotris(ethanethiol), NS 3 and carboxyl group-bearing ligand, NS 3 (COOH) 3 ) and monodentate (dendritically modified isocyanide, CN-R(COOMe) 3 and isocyanide-modified peptide, CN-GGY) ligands. To verify the identity of the prepared n.c.a. complexes, non-radioactive analogous '4+1' Re compounds were synthesized. The experimental data show that a dendritic modification of the tetradentate/monodentate ligands changes the complex lipophilicity and does not influence its stability

  17. Synthesis and characterization of metal soaps of lanthanides (III); Sintese e caracterizacao de saboes metalicos de lantanidios (III)

    Energy Technology Data Exchange (ETDEWEB)

    Payolla, Filipe Boccato; Ribeiro, Sidney Jose Lima; Massbni, Antonio Carlos [Universidade Estadual Paulista Julio de Mesquita Filho (UNESP), Araraquara, SP (Brazil). Instituto de Quimica; Centro Universitario de Araraquara (UNIARA), Araraquara, SP (Brazil)

    2015-07-01

    The present study describes synthesis and partial characterization of Eu{sup 3+}, Nd{sup 3+}, Dy{sup 3+}, Tb{sup 3+} and Yb{sup 3+} behenate complexes. The compounds were analyzed using IR-Spectroscopy, TG-DTG, DSC, elemental analysis, XRD, luminescence and SEM. The results show the purity of the compounds. The XRD analysis and the SEM images show the high crystallinity of the complexes. TG-DTG and DSC analyses do not show a liquid crystal behavior, as occurs with other lanthanide metallic soaps. The mass loses until 1000° C show that the compounds lose ligand fragments at specific temperatures. XRD of the residues are compatible with the respective lanthanide oxides. The luminescence analysis shows that the Eu{sup 3+}, Nd{sup 3+} and Tb{sup 3+} complexes presents appreciable emission. The Judd-Ofelt parameters obtained are compatible with the values found in the literature. It was not possible to obtain the complexes in a glass-form because it is difficult to prevent the crystallization of the complexes even using liquid nitrogen. The XDR data indicate that one of the complexes axis has 52 Å of length, agreeing with a structure containing behenate-lanthanide ion-behenate. The structures of the complexes were not fully elucidated and more analyses are necessary. The complexes presented a molar ratio of 3:1 (L:M) and were formulated as Bh{sub 3}Eu, Bh{sub 3}Nd, Bh{sub 3}Dy, Bh{sub 3}Tb e Bh{sub 3}Yb (Bh = behenate anion). (author)

  18. Statistical optimization of synthesis procedure and characterization of europium (III) molybdate nano-plates

    Energy Technology Data Exchange (ETDEWEB)

    Pourmortazavi, Seied Mahdi [Malek Ashtar University of Technology, Faculty of Material and Manufacturing Technologies, P. O. Box 16765-3454, Tehran (Iran, Islamic Republic of); Rahimi-Nasrabadi, Mehdi [Imam Hossein University, Nano Science Center, Tehran (Iran, Islamic Republic of); Fazli, Yousef [Islamic Azad University, Department of Chemistry, Faculty of Science, Arak Branch, Arak (Iran, Islamic Republic of); Mohammad-Zadeh, Mohammad [Sabzevar University of Medical Sciences, Department of Physiology and Pharmacology, School of Medicine, Sabzevar (Iran, Islamic Republic of)

    2015-06-15

    Europium (III) molybdate nano-plates were synthesized in this work via chemical precipitation route involving adding of europium (III) ion solution to the aqueous solution of molybdate reagent. Effects of some reaction variables such as concentrations of europium and molybdate ions, flow rate of europium reagent, and reactor temperature on the diameter of the synthesized europium (III) molybdate nano-plates were experimentally investigated by orthogonal array design. The results showed that the size of europium (III) molybdate nano-plates can be optimized by adjusting the concentrations of europium (III) and molybdate ions, as well as the reactional temperature. Europium (III) molybdate nano-plates prepared under the optimum conditions were characterized by X-ray powder diffraction, scanning electron microscopy, and Fourier transform infrared spectroscopy. (orig.)

  19. Synthesis and DNA interaction of a Sm(III) complex of a Schiff base ...

    African Journals Online (AJOL)

    The interaction between the Sm(III) complex of an ionic Schiff base [HL]-, derived from vanillin and L-tryptophan, and herring sperm DNA at physiological pH (7.40) has been studied by UV-Vis absorption, fluorescence and viscosity methods. The binding ratios nSm(III) : nK[HL] = 1:1 and nSm(III)L: nDNA =5:1 were confirmed ...

  20. A binuclear Fe(III)Dy(III) single molecule magnet. Quantum effects and models.

    Science.gov (United States)

    Ferbinteanu, Marilena; Kajiwara, Takashi; Choi, Kwang-Yong; Nojiri, Hiroyuki; Nakamoto, Akio; Kojima, Norimichi; Cimpoesu, Fanica; Fujimura, Yuichi; Takaishi, Shinya; Yamashita, Masahiro

    2006-07-19

    The binuclear [FeIII(bpca)(mu-bpca)Dy(NO3)4], having Single Molecule Magnet (SMM) properties, belonging to a series of isostructural FeIIILnIII complexes (Ln = Eu, Gd, Tb, Dy, Ho) and closely related FeIILnIII chain structures, was characterized in concise experimental and theoretical respects. The low temperature magnetization data showed hysteresis and tunneling. The anomalous temperature dependence of Mössbauer spectra is related to the onset of magnetic order, consistent with the magnetization relaxation time scale resulting from AC susceptibility measurements. The advanced ab initio calculations (CASSCF and spin-orbit) revealed the interplay of ligand field, spin-orbit, and exchange effects and probed the effective Ising nature of the lowest states, involved in the SMM and tunneling effects.

  1. Iron(iii) bis(pyrazol-1-yl)acetate based decanuclear metallacycles: synthesis, structure, magnetic properties and DFT calculations.

    Science.gov (United States)

    Gajewska, Małgorzata J; Bieńko, Alina; Herchel, Radovan; Haukka, Matti; Jerzykiewicz, Maria; Ożarowski, Andrzej; Drabent, Krzysztof; Hung, Chen-Hsiung

    2016-09-27

    The synthesis, structural aspects, magnetic interpretation and theoretical rationalizations for a new member of the ferric wheel family, a decanuclear iron(iii) complex with the formula [Fe 10 (bdtbpza) 10 (μ 2 -OCH 3 ) 20 ] (1), featuring the N,N,O tridentate bis(3,5-di-tert-butylpyrazol-1-yl)acetate ligand, are reported. The influence of the steric effect on both the core geometry and coordination mode is observed. Temperature dependent (2.0-300 K range) magnetic susceptibility studies carried out on complexes 1 established unequivocally antiferromagnetic (AF) interactions between high-spin iron(iii) centers (S = 5/2), leading to a ground state S = 0. The mechanism of AF intramolecular coupling was proved using a broken-symmetry approach within the density functional method at the B3LYP/def2-TZVP(-f)/def2-SVP level of theory.

  2. Novel Easy Preparations of Some Aromatic Iodine(I, III, and V Reagents, Widely Applied in Modern Organic Synthesis

    Directory of Open Access Journals (Sweden)

    Lech Skulski

    2003-01-01

    Full Text Available We report our novel (or considerably improved methods for the synthesis of aromatic iodides, (dichloroiodoarenes, (diacetoxyiodoarenes, [bis(trifluoroacetoxy-iodo]arenes, iodylarenes and diaryliodonium salts, as well as some facile, oxidative anion metatheses in crude diaryliodonium or tetraalkylammonium halides and, for comparison, potassium halides. All our formerly published papers were discussed and explained in our review “Organic Iodine(I, III, and V Chemistry: 10 Years of Development at the Medical University of Warsaw, Poland” (1990-2000 [1]. Our newest results are discussed below.

  3. Synthesis, characterization, antiplasmodial and antitrypanosomal activity of some metal(III complexes of sulfadiazine

    Directory of Open Access Journals (Sweden)

    P.A. Ajibade

    2008-08-01

    Full Text Available The Fe(III, Ru(III, Rh(III, and Cr(III complexes of 4-amino-N-(2-pyrimidinylbenzene sulfonamide (sulfadiazine have been synthesized and characterized by elemental analysis, electronic and IR spectroscopy, conductance and room temperature magnetic susceptibility measurements. Sulfadiazine acts as a bidentate ligand through the sulfonamido and the pyrimidinic N-atoms. The compounds are non-electrolytes and the electronic spectra are consistent with the proposed octahedral geometry around the metal ions. The complexes were tested for in vitro activity against cultures of the resistant strains of Plasmodium falciparum, tripamastigotes T. b. rhodesiense and amastigotes L. donovani to determine their antiprotozoal activities. The Fe(III complex is more active than the other complexes against the parasitic protozoa.

  4. Synthesis and Characterization of Chromium (III) Complexes with L-Glutamic Acid, Glycine and LCysteine

    OpenAIRE

    Kun Sri Budiasih; Chairil Anwar; Sri Juari Santosa; Hilda Ismail

    2013-01-01

    Some Chromium (III) complexes were synthesized with three amino acids: L Glutamic Acid, Glycine, and L-cysteine as the ligands, in order to provide a new supplement containing Cr(III) for patients with type 2 diabetes mellitus. The complexes have been prepared by refluxing a mixture of Chromium(III) chloride in aqueous solution with L-glutamic acid, Glycine, and L-cysteine after pH adjustment by sodium hydroxide. These complexes were characterized by Infrared and Uv-Vis s...

  5. Steric modulation of coordination number and reactivity in the synthesis of lanthanoid(III) formamidinates.

    Science.gov (United States)

    Cole, Marcus L; Deacon, Glen B; Forsyth, Craig M; Junk, Peter C; Konstas, Kristina; Wang, Jun

    2007-01-01

    Reactions of a range of the readily prepared and sterically tunable N,N'-bis(aryl)formamidines with lanthanoid metals and bis(pentafluorophenyl)mercury (Hg(C6F5)2) in THF have given an extensive series of tris(formamidinato)lanthanoid(III) complexes, [Ln(Form)3(thf)n], namely [La(o-TolForm)3(thf)2], [Er(o-TolForm)3(thf)], [La(XylForm)3(thf)], [Sm(XylForm)3], [Ln(MesForm)3] (Ln=La, Nd, Sm and Yb), [Ln(EtForm)3] (Ln=La, Nd, Sm, Ho and Yb), and [Ln(o-PhPhForm)3] (Ln=La, Nd, Sm and Er). [For an explanation of the N,N'-bis(aryl)formamidinate abbreviations used see Scheme 1.] Analogous attempts to prepare [Yb(o-TolForm)3] by this method invariably yielded [{Yb(o-TolForm)2(mu-OH)(thf)}2], but [Yb(o-TolForm)3] was isolated from a metathesis synthesis. X-ray crystal structures show exclusively N,N'-chelation of the Form ligands and a gradation in coordination number with Ln3+ size and with Form ligand bulk. The largest ligands, MesForm, EtForm and o-PhPhForm give solely homoleptic complexes, the first two being six-coordinate, the last having an eta1-pi-Ar--Ln interaction. Reaction of lanthanoid elements and Hg(C6F5)2 with the still bulkier DippFormH in THF resulted in C--F activation and formation of [Ln(DippForm)2F(thf)] (Ln=La, Ce, Nd, Sm and Tm) complexes, and o-HC6F4O(CH2)4DippForm in which the formamidine is functionalised by a ring-opened THF that has trapped tetrafluorobenzyne. Analogous reactions between Ln metals, Hg(o-HC6F4)2 and DippFormH yielded [Ln(DippForm)2F(thf)] (Ln=La, Sm and Nd) and 3,4,5-F3C6H2O(CH2)4DippForm. X-ray crystal structures of the heteroleptic fluorides show six-coordinate monomers with two chelating DippForm ligands and cisoid fluoride and THF ligands in a trigonal prismatic array. The organometallic species [Ln(DippForm)2(C[triple chemical bond]CPh)(thf)] (Ln=Nd or Sm) are obtained from reaction of Nd metal, bis(phenylethynyl)mercury (Hg(C[triple chemical bond]CPh)2) and DippFormH, and the oxidation of [Sm(DippForm)2(thf)2] with Hg

  6. NEW THIO S2- ADDUCTS WITH ANTIMONY (III AND V HALIDE: SYNTHESIS AND INFRARED STUDY

    Directory of Open Access Journals (Sweden)

    HASSAN ALLOUCH

    2013-12-01

    Full Text Available Five new S2- adducts with SbIII and SbV halides have been synthesized and studied by infrared. Discrete structures have been suggested, the environment around the antimony being tetrahedral, trigonal bipyramidal or octahedral.

  7. Modelling Eu(III) speciation in a Eu(III)/PAHA/α-Al2O3 ternary system

    International Nuclear Information System (INIS)

    Janot, Noemie; Reiller, Pascal E.; Benedetti, Marc F.

    2013-01-01

    In this work, modelling of Eu(III) speciation in a ternary system, i.e., in presence of purified Aldrich humic acid (PAHA) and α-Al 2 O 3 , is presented. First, the mineral surface charge is measured by potentiometric titrations and then described using the CD-MUSIC model. This model is also used to describe Eu(III) binding to the α-Al 2 O 3 surface at different pH values, ionic strength and mineral concentrations. Time resolved luminescence spectroscopy (TRLS) is then used to study the binding of Eu(III) to PAHA at pH 4 with different humic acid concentrations. The spectra are used to calculate a spectroscopic 'titration curve', used to determine Eu(III)/PAHA binding parameters in the NICA-Donnan model. Following a previous study (Janot et al., Water Res. 46, 731-740), modelling of the ternary system is based upon the definition of two PAHA pools where one fraction remains in solution and the other is adsorbed onto the mineral surface, with each possessing different proton and metal binding parameters. The modification of protonation behaviour for both fractions is examined using spectrophotometric titrations of the non adsorbed PAHA fraction at different organic/mineral ratios. These data are then used to describe Eu(III) interactions in the ternary system: Eu(III) re-partitioning in the ternary system is calculated for different pH, ionic strength and PAHA concentrations, and results are compared to experimental observations. The model is in good agreement with experimental data, except at high PAHA fractionation rates. Results show that organic complexation dominates over a large pH range, with the predominant species existing as the surface-bound fraction. Above pH 8, Eu(III) seems to be mostly complexed to the mineral surface, which is in agreement with previous spectroscopic observations (Janot et al., Environ. Sci. Technol. 45, 3224-3230). (authors)

  8. Synthesis and characterization of Fe(III-piperazine-derived complexes encapsulated in zeolite Y

    Directory of Open Access Journals (Sweden)

    Márcio E. Berezuk

    2012-01-01

    Full Text Available Zeolite-encapsulated complexes have been widely applied in hydrocarbon oxidation catalysis. The "ship-in-a-bottle" encapsulation of iron(III complexes containing piperazine and piperazine-derivative ligands in zeolite-Y is described. The flexible ligand methodology was employed and the efficiency and reproducibility of the procedure was investigated. The catalysts were characterized employing several techniques and the results indicate the presence of coordinated and uncoordinated iron(III ions inside and outside the zeolitic cage.

  9. Nd(III) and Dy(III) coordination compounds based on 1H-tetrazolate-5-acetic acid ligands: Synthesis, crystal structures and catalytic properties

    Energy Technology Data Exchange (ETDEWEB)

    Li Qiaoyun; Chen Dianyu; He Minghua [Jiangsu Laboratory of Advanced Functional Materials, Department of Chemistry and Materials Engineering, Changshu Institute of Technology, Changshu 215500, Jiangsu (China); Yang Gaowen, E-mail: ygwsx@126.com [Jiangsu Laboratory of Advanced Functional Materials, Department of Chemistry and Materials Engineering, Changshu Institute of Technology, Changshu 215500, Jiangsu (China); Shen Lei; Zhai Chun; Shen Wei; Gu Kun; Zhao Jingjing [Jiangsu Laboratory of Advanced Functional Materials, Department of Chemistry and Materials Engineering, Changshu Institute of Technology, Changshu 215500, Jiangsu (China)

    2012-06-15

    Reactions of 1H-tetrazolate-5-acetic acid(H{sub 2}tza) with Nd(NO{sub 3}){sub 3}{center_dot}6H{sub 2}O or Dy(NO{sub 3}){sub 3}{center_dot}6H{sub 2}O with the presence of KOH under solvothermal conditions, produced two new coordination compounds, [M{sub 2}(tza){sub 3}(H{sub 2}O){sub 6}]{center_dot}2H{sub 2}O [M=Nd(1), Dy(2)]. Both compounds were structurally characterized by elemental analysis, IR spectroscopy and single-crystal X-ray diffraction. Compounds 1 and 2 reveal 1D structures via bridging tza as linker. Furthermore, the compounds 1 and 2 showed a specific and good catalytic behavior for the polymerization of styrene, and the polymerization showed controlled characteristics. - Graphical Abstract: Two new coordination compounds, [M{sub 2}(tza){sub 3}(H{sub 2}O){sub 6}]{center_dot}2H{sub 2}O [M=Nd(1), Dy(2)] have been synthesis. 1 and 2 reveal 1D structures via bridging tza as linker, and showed a specific and good catalytic behavior for the polymerization of styrene. Highlights: Black-Right-Pointing-Pointer we have reported two novel compounds formed by H{sub 2}tza and Nd(III) or Dy(III). Black-Right-Pointing-Pointer Compounds 1 and 2 were found to have catalysis property for the photo-polymerization of styrene. Black-Right-Pointing-Pointer The high molecular weight polymers with narrow molecular weight distributions were obtained.

  10. Synthesis and physicochemical analysis of Sm (II, III) acetylacetone chelate complexes

    International Nuclear Information System (INIS)

    Kostyuk, N.N.; Dik, T.A.; Trebnikov, A.G.

    2004-01-01

    Sm (II, III) acetylacetone chelate complexes were synthesized by electrochemical method. It was shown that anode dissolution of the metal samarium over acetylacetone leads to formation of the Sm (II, III) chelate complexes: xSm(acac)2 · ySm(acac)3 · zH(acac). Factors x, y and z depend on quantity of the electricity, which flew through the electrolysis cell. The compositions of the obtained substances were confirmed by the physicochemical analysis (ultimate analysis, IR-, mass spectroscopy and thermal analysis (thermogravimetric, isothermal warming-up and differential scanning colorimetry). (Authors)

  11. Synthesis and oxidation of CpIrIII compounds: functionalization of a Cp methyl group.

    Science.gov (United States)

    Park-Gehrke, Lisa S; Freudenthal, John; Kaminsky, Werner; Dipasquale, Antonio G; Mayer, James M

    2009-03-21

    [CpIrCl(2)](2) () and new CpIr(III)(L-L)X complexes (L-L = N-O or C-N chelating ligands; X = Cl, I, Me) have been prepared and their reactivity with two-electron chemical oxidants explored. Reaction of with PhI(OAc)(2) in wet solvents yields a new chloro-bridged dimer in which each of the Cp ligands has been singly acetoxylated to form [Cp(OAc)Ir(III)Cl(2)](2) () (Cp(OAc) = eta(5)-C(5)Me(4)CH(2)OAc). Complex and related carboxy- and alkoxy-functionalized Cp(OR) complexes can also be prepared from plus (PhIO)(n) and ROH. [Cp(OAc)Ir(III)Cl(2)](2) () and the methoxy analogue [Cp(OMe)Ir(III)Cl(2)](2) () have been structurally characterized. Treatment of [CpIrCl(2)](2) () with 2-phenylpyridine yields CpIr(III)(ppy)Cl () (ppy = cyclometallated 2-phenylpyridyl) which is readily converted to its iodide and methyl analogues CpIr(III)(ppy)I and CpIr(III)(ppy)Me (). CpIr(III) complexes were also prepared with N-O chelating ligands derived from anthranilic acid (2-aminobenzoic acid) and alpha-aminoisobutyric acid (H(2)NCMe(2)COOH), ligands chosen to be relatively oxidation resistant. These complexes and were reacted with potential two-electron oxidants including PhI(OAc)(2), hexachlorocyclohexadienone (C(6)Cl(6)O), N-fluoro-2,4,6-trimethylpyridinium (Me(3)pyF(+)), [Me(3)O]BF(4) and MeOTf (OTf = triflate, CF(3)SO(3)). Iridium(V) complexes were not observed or implicated in these reactions, despite the similarity of the potential products to known CpIr(V) species. The carbon electrophiles [Me(3)O]BF(4) and MeOTf appear to react preferentially at the N-O ligands, to give methyl esters in some cases. Overall, the results indicate that Cp is not inert under oxidizing conditions and is therefore not a good supporting ligand for oxidizing organometallic complexes.

  12. N-oxide as a traceless oxidizing directing group: mild rhodium(III)-catalyzed C-H olefination for the synthesis of ortho-alkenylated tertiary anilines.

    Science.gov (United States)

    Huang, Xiaolei; Huang, Jingsheng; Du, Chenglong; Zhang, Xingyi; Song, Feijie; You, Jingsong

    2013-12-02

    Double role: A traceless directing group also acts as an internal oxidant in a novel Rh(III) -catalyzed protocol developed for the synthesis of ortho-alkenylated tertiary anilines. A five-membered cyclometalated Rh(III) complex is proposed as a plausible intermediate and confirmed by X-ray crystallographic analysis. Copyright © 2013 WILEY-VCH Verlag GmbH & Co. KGaA, Weinheim.

  13. Solid-phase synthesis of polynucleotides. III. Synthesis of polynucleotides with defined sequences by the block coupling phosphotriester method.

    OpenAIRE

    Miyoshi, K; Huang, T; Itakura, K

    1980-01-01

    Preparation of the three hexadecanucleotides, dGpTpApTpCpApCpGpApGpGpCpCpCpTpT, dCpGpApCpGpApGpCpGpTpGpApCpApCpC and cTpGpCpCpGpGpCpCpApCpGpApTpGpCpG, is described by a rapid and simple solid-phase method on polyacrylamide supports. The synthesis were performed by the extension of the method described in the previous paper using di and trinucleotides of defined sequences as an incoming 3'-phosphodiester unit. Although the coupling yields to form phosphotriester bonds are slightly lower than t...

  14. Synthesis of peptide templated copper nanoclusters for fluorometric determination of Fe(III) in human serum

    International Nuclear Information System (INIS)

    Tang, Ting; Ouyang, Jiang; Hu, Lanshuang; Guo, Linyan; Yang, Minghui; Chen, Xiang

    2016-01-01

    Copper nanoclusters (Cu-NCs) were prepared by reducing CuCl 2 with ascorbic acid in the presence of the short peptide template Cys-Cys-Cys-Asp-Leu. They were characterized by UV-vis absorption and fluorescence spectroscopy, transmission electron microscopy and X-ray photoelectron spectroscopy. The Cu-NCs have a size of ∼2 nm, can be well dispersed in water and are photostable. Their fluorescence (peaking at 425 nm under 365-nm excitation) is quenched by Fe(III) ions. Based on this finding, a sensitive and selective fluorescence assay for the detection of Fe(III) was developed. Under optimized conditions and a pH value of 2.0, the assay displays a linear response in the 0.05 to 30 μM Fe(III) concentration range, with a detection limit of 20 nM based on an S/N ratio of 3. The assay was successfully applied to the determination of Fe(III) in spiked human serum where is gave recoveries that ranged from 96.2 % to 98.3 %. (author)

  15. Glycine buffered synthesis of layered iron(II)-iron(III) hydroxides (green rusts)

    DEFF Research Database (Denmark)

    Yin, Weizhao; Huang, Lizhi; Pedersen, Emil Bjerglund

    2017-01-01

    Layered Fe(II)-Fe(III) hydroxides (green rusts, GRs) are efficient reducing agents against oxidizing contaminants such as chromate, nitrate, selenite, and nitroaromatic compounds and chlorinated solvents. In this study, we adopted a buffered precipitation approach where glycine (GLY) was used...

  16. NO2-induced synthesis of nitrato-iron(III) porphyrin with diverse ...

    Indian Academy of Sciences (India)

    found serendipitously in the reaction of [Fe(4-Me-TPP)Cl] with nitrous acid, which ... Nitric oxide and its derivatives nitrite and nitrate ion ... oxide.2 Nitrate is produced in heme proteins from oxi- ... and nitrogen assimilation.4 Iron nitrate(III) porphyrins ... one-pot method.15 ... of the compound was determined based on the lack.

  17. Synthesis of Cr(III-Morin Complex: Characterization and Antioxidant Study

    Directory of Open Access Journals (Sweden)

    Qadeer K. Panhwar

    2014-01-01

    Full Text Available The complex formation between Cr(III and morin was carried out in methanol and confirmed by analytical characterization using UV-Vis, IR, 1H NMR, and TG-DTA. UV-Vis shows significant bathochromic shift in benzoyl upon coordination as well as IR well illustrates the peak shift of C=O group and formation of a O–Cr(III bond. Likewise, 1H NMR studies clarify that Cr(III metal ion replaces the 5OH proton hence; 5-hydroxy-4-keto site is employed by morin in chelation to form six-membered stable ring system out of three available chelating sites. In addition, TG-DTA denotes the presence of coordinated and crystalline water molecules. The melting point of the complex was found to be 389°C by DSC. In addition, Cr(III-morin complex was found to be a more potent antioxidant than morin as evaluated by DPPH• and FRAP methods.

  18. Learning strategies: a synthesis and conceptual model

    Science.gov (United States)

    Hattie, John A. C.; Donoghue, Gregory M.

    2016-08-01

    The purpose of this article is to explore a model of learning that proposes that various learning strategies are powerful at certain stages in the learning cycle. The model describes three inputs and outcomes (skill, will and thrill), success criteria, three phases of learning (surface, deep and transfer) and an acquiring and consolidation phase within each of the surface and deep phases. A synthesis of 228 meta-analyses led to the identification of the most effective strategies. The results indicate that there is a subset of strategies that are effective, but this effectiveness depends on the phase of the model in which they are implemented. Further, it is best not to run separate sessions on learning strategies but to embed the various strategies within the content of the subject, to be clearer about developing both surface and deep learning, and promoting their associated optimal strategies and to teach the skills of transfer of learning. The article concludes with a discussion of questions raised by the model that need further research.

  19. Synthesis and characterization of Mn(III) chloro complexes with salen-type ligands

    International Nuclear Information System (INIS)

    Byun, Jong Chul; Han, Chung Hun; Lee, Nam Ho; Baik, Jong Seok; Park, Yu Chul

    2002-01-01

    A series of novel salen-type complexes ((Mn(III)(L acn )Cl): n=1∼11) containing Cl - ion were obtained by reactions of the Mn(CH 3 COO) 2 ·4H 2 O with the potentially tetradentate compartmental ligand (H 2 L acn ), prepared by condensation the of one mole of diamine (ethylenediamine, 1,3-propanediamine, o-phenylenediamine, and 2,2-dimethyl-1,3-propanediamine) with two moles of aldehyde (salicylaldehyde, 5-chloro- salicylaldehyde, 3,5-dichlorosalicylal-dehyde, and 3,5-di-tert-butyl-2-hydroxy-benzaldehyde) in a methanol solution . The resulting salen-type ligands and their Mn(III) complexes were identified and characterized by elemental analysis, conductivity, thermogravimetry and UV-VIS, IR, and NMR spectroscopy

  20. Novel polymer anchored Cr(III) Schiff base complexes: Synthesis, characterization and antimicrobial properties

    Science.gov (United States)

    Selvi, Canan; Nartop, Dilek

    2012-09-01

    New polymer-bound Schiff bases and Cr(III) complexes have been synthesized by the reaction of 4-benzyloxybenzaldehyde, polymer-bound with 2-aminophenol, 2-amino-4-chlorophenol and 2-amino-4-methylphenol. The structure of polymeric-Schiff bases and their Cr(III) complexes have been characterized by elemental analyses, magnetic measurements, IR, UV-Vis, TG-DTA and 1H-NMR. All these compounds have also been investigated for antibacterial activity by the well-diffusion method against Staphylococcus aureus (RSKK-07035), Shigella dysenteria type 10 (RSKK 1036), Listeria monocytogenes 4b(ATCC 19115, Escherichia coli (ATCC 1230), Salmonella typhi H (NCTC 901.8394), Staphylococcus epidermis (ATCC 12228), Brucella abortus (RSKK-03026), Micrococcs luteus (ATCC 93419, Bacillus cereus sp., Pseudomonas putida sp. and for antifungal activity against Candida albicans (Y-1200-NIH).

  1. Synthesis and Structure of Titanium(III) Bis(decamethyltitanocene) Oxide

    Czech Academy of Sciences Publication Activity Database

    Pinkas, Jiří; Císařová, I.; Gyepes, Robert; Kubišta, Jiří; Horáček, Michal; Mach, Karel

    2013-01-01

    Roč. 32, č. 21 (2013), s. 6306-6314 ISSN 0276-7333 R&D Projects: GA ČR(CZ) GAP207/12/2368; GA ČR GP203/09/P276 Institutional support: RVO:61388955 Keywords : BINUCLEAR DICYCLOPENTADIENYLTITANIUM(III) COMPLEXES * DICARBOXYLIC-ACID DIANIONS * X-RAY STRUCTURE Subject RIV: CF - Physical ; Theoretical Chemistry Impact factor: 4.253, year: 2013

  2. Cerium(III) molybdate nanoparticles: Synthesis, characterization and radionuclides adsorption studies

    Energy Technology Data Exchange (ETDEWEB)

    Yousefi, Taher, E-mail: Taher_yosefy@yahoo.com [NFCRS, Nuclear Science and Technology Institute, Kargher Ave, Tehran (Iran, Islamic Republic of); Tarbiat Moallem University, Mofatteh Ave, Tehran (Iran, Islamic Republic of); Khanchi, Ali Reza; Ahmadi, Seyed Javad [NFCRS, Nuclear Science and Technology Institute, Kargher Ave, Tehran (Iran, Islamic Republic of); Rofouei, Mohamad Kazem [Tarbiat Moallem University, Mofatteh Ave, Tehran (Iran, Islamic Republic of); Yavari, Ramin; Davarkhah, Reza; Myanji, Behzad [NFCRS, Nuclear Science and Technology Institute, Kargher Ave, Tehran (Iran, Islamic Republic of)

    2012-05-15

    Highlights: Black-Right-Pointing-Pointer A new inorganic nanoparticles with average size about 40 nm were synthesized by chemical method. Black-Right-Pointing-Pointer The morphology studies reveal existing nanowires among dense nanoparticles. Black-Right-Pointing-Pointer Investigation shows it has high stability in rough media and high affinity for Cs(I), U(VI), and Th(IV). Black-Right-Pointing-Pointer It was used for adsorption of radionuclides and removal of {sup 134}Cs from real sample. Black-Right-Pointing-Pointer These findings are important for evaluating human and environmental risk assessment. - Abstract: Cerium(III) molybdate nanostructure with average size about 40 nm was prepared by adding cerium(III) chloride and ammonium molybdate solutions under varying conditions. The product was characterized by X-ray diffraction (XRD), scanning electron microscopy (SEM), transmission electron microscopy (TEM), Fourier transform infrared (FT-IR), thermogravimetric analysis (TGA) and Brunauere Emmette Teller (BET) techniques. Ion exchange capacity of the sample for potassium ion and distribution coefficients (K{sub d}) for 23 metal ions were determined, the K{sub d} values for Tl(I), Pb(II), Th(IV), U(VI), and Cs(I) ions were found to be sufficiently high for their removal from various effluents. The adsorption behavior of the sample towards Cs(I){sub 134} species were studied. Finally, the binary separation of Dy(III)-U(VI), Sm(III)-Th(IV) and Cs(I)-Rb(I) and removal of Cs(I){sub 134} from the real sample were successfully achieved.

  3. A halogen-free synthesis of gold nanoparticles using gold(III) oxide

    International Nuclear Information System (INIS)

    Sashuk, Volodymyr; Rogaczewski, Konrad

    2016-01-01

    Gold nanoparticles are one of the most used nanomaterials. They are usually synthesized by the reduction of gold(III) chloride. However, the presence of halide ions in the reaction mixture is not always welcome. In some cases, these ions have detrimental influence on the morphology and structure of resulting nanoparticles. Here, we present a simple and halogen-free procedure to prepare gold nanoparticles by reduction of gold(III) oxide in neat oleylamine. The method provides the particles with an average size below 10 nm and dispersity of tens of percent. The process of nanoparticle formation was monitored using UV–Vis spectroscopy. The structure and chemical composition of the nanoparticles was determined by SEM, XPS and EDX. We also proposed the mechanism of reduction of gold(III) oxide based on MS, IR and NMR data. Importantly, the synthetic protocol is general and applicable for the preparation of other coinage metal nanoparticles from the corresponding metal oxides. For instance, we demonstrated that the absence of halogen enables efficient alloying of metals when preparing gold–silver bimetallic nanoparticles.

  4. Hydrothermal synthesis and crystal structure of a new lanthanum(III coordination polymer with fumaric acid

    Directory of Open Access Journals (Sweden)

    Hayet Anana

    2015-05-01

    Full Text Available The title compound, poly[diaquatris(μ4-but-2-enedioato(μ2-but-2-enedioic aciddilanthanum(III], [La2(C4H2O43(C4H4O4(H2O2]n, was synthesized by the reaction of lanthanum chloride pentahydrate with fumaric acid under hydrothermal conditions. The asymmetric unit comprises an LaIII cation, one and a half fumarate dianions (L2−, one a half-molecule of fumaric acid (H2L and one coordinated water molecule. Each LaIII cation has the same nine-coordinate environment and is surrounded by eight O atoms from seven distinct fumarate moieties, including one protonated fumarate unit and one water molecule in a distorted tricapped trigonal–prismatic environment. The LaO8(H2O polyhedra centres are edge-shared through three carboxylate bridges of the fumarate ligand, forming chains in three dimensions to construct the MOF. The crystal structure is stabilized by O—H...O hydrogen-bond interactions between the coordinated water molecule and the carboxylate O atoms, and also between oxygen atoms of fumaric acid

  5. Synthesis and characterisation of the Fe(II-III) hydroxy-formate green rust

    International Nuclear Information System (INIS)

    Refait, P.; Abdelmoula, M.; Genin, J.-M. R.; Jeannin, M.

    2006-01-01

    A new methodology was envisioned in order to prepare green rust compounds build on organic anions that could intervene in microbiologically influenced corrosion processes of iron and steel. The formate ion was chosen as an example. The formation of rust was simulated by the oxidation of aqueous suspensions of Fe(OH) 2 precipitated from Fe(II) lactate and sodium hydroxide, in the presence of sodium formate to promote the formation of the corresponding green rust. The evolution of the precipitate with time was followed by transmission Moessbauer spectroscopy at 15 K. It was observed that the initial hydroxide was transformed into a new GR compound. Its spectrum is composed of three quadrupole doublets, D 1 (δ = 1.28 mm s -1 , Δ = 2.75 mm s -1 ) and D 2 (δ = 1.28 mm s -1 , Δ 2.48 mm s -1 ) that correspond to Fe(II) and D 3 (δ = 0.49 mm s -1 , Δ = 0.37 mm s -1 ) that corresponds to Fe(III). The relative area of D 3 , close to the proportion of Fe(III) in the GR, was found at 28.5 ± 1.5% (∼2/7). Raman spectroscopy confirmed that the intermediate compound was a Fe(II-III) hydroxy-formate, GR(HCOO - ).

  6. Synthesis and structures of a pincer-type rhodium(iii) complex: reactivity toward biomolecules.

    Science.gov (United States)

    Milutinović, Milan M; Bogojeski, Jovana V; Klisurić, Olivera; Scheurer, Andreas; Elmroth, Sofi K C; Bugarčić, Živadin D

    2016-10-04

    A novel rhodium(iii) complex [Rh III (H 2 L tBu )Cl 3 ] (1) (H 2 L tBu = 2,6-bis(5-tert-butyl-1H-pyrazol-3-yl)pyridine) containing a pincer type, tridentate nitrogen-donor chelate system was synthesized. Single crystal X-ray structure analysis revealed that 1 crystallizes in the orthorhombic space group Pbcn with a = 20.7982(6), b = 10.8952(4), c = 10.9832(4) Å, V = 2488.80(15) Å 3 , and eight molecules in the unit cell. The rhodium center in the complex [Rh III (H 2 L tBu )Cl 3 ] (1) is coordinated in a slightly distorted octahedral geometry by the tridentate N,N,N-donor and three chloro ligands, adopting a mer arrangement with an essentially planar ligand skeleton. Due to the tridentate coordination of the N,N,N-donor, the central nitrogen atom N1 is located closer to the Rh III center. The reactivity of the synthesized complex toward small biomolecules (l-methionine (l-Met), guanosine-5'-monophosphate (5'-GMP), l-histidine (l-His) and glutathione (GSH)) and to a series of duplex DNAs and RNA was investigated. The order of reactivity of the studied small biomolecules is: 5'-GMP > GSH > l-Met > l-His. Duplex RNA reacts faster with the [Rh III (H 2 L tBu )Cl 3 ] complex than duplex DNA, while shorter duplex DNA (15mer GG) reacts faster compared with 22mer GG duplex DNA. In addition, a higher reactivity is achieved with a DNA duplex with a centrally located GG-sequence than with a 22GTG duplex DNA, in which the GG-sequence is separated by a T base. Furthermore, the interaction of this metal complex 1 with calf thymus DNA (CT-DNA) and bovine serum albumin (BSA) was examined by absorption (UV-Vis) and emission spectral studies (EthBr displacement studies). Overall, the studied complex exhibited good DNA and BSA interaction ability.

  7. Rich dynamics of a food chain model with ratio-dependent type III ...

    African Journals Online (AJOL)

    Rich dynamics of a food chain model with ratio-dependent type III functional responses. ... Stability analysis of model is carried out by using usual theory of ordinary ... that Hopf bifurcation may also occur when delay passes its critical value.

  8. Pyridine synthesis by reactions of allyl amines and alkynes proceeding through a Cu(OAc)2 oxidation and Rh(III)-catalyzed N-annulation sequence.

    Science.gov (United States)

    Kim, Dong-Su; Park, Jung-Woo; Jun, Chul-Ho

    2012-11-28

    A new methodology has been developed for the synthesis of pyridines from allyl amines and alkynes, which involves sequential Cu(II)-promoted dehydrogenation of the allylamine and Rh(III)-catalyzed N-annulation of the resulting α,β-unsaturated imine and alkyne.

  9. Polypyrrole–titanium(IV) doped iron(III) oxide nanocomposites: Synthesis, characterization with tunable electrical and electrochemical properties

    International Nuclear Information System (INIS)

    Nandi, Debabrata; Ghosh, Arup Kumar; Gupta, Kaushik; De, Amitabha; Sen, Pintu; Duttachowdhury, Ankan; Ghosh, Uday Chand

    2012-01-01

    Highlights: ► Synthesis and characterization of polymer nanocomposite based on titanium doped iron(III) oxide. ► Electrical conductivity increased 100 times in composite with respect to polymer. ► Electrochemical capacitance of polymer composites increased with nanooxide content. ► Thermal stability of the polymer enhanced with nano oxide content. -- Abstract: Titanium(IV)-doped synthetic nanostructured iron(III) oxide (NITO) and polypyrrole (PPy) nanocomposites was fabricated by in situ polymerization using FeCl 3 as initiator. The polymer nanocomposites (PNCs) and pure NITO were characterized by X-ray diffraction, Föurier transform infrared spectroscopy, scanning electron microscopy, electron dispersive X-ray spectroscopy, transmission electron microscopy, etc. Thermo gravimetric and differential thermal analyses showed the enhancement of thermal stability of PNCs than the pure polymer. Electrical conductivity of the PNCs had increased significantly from 0.793 × 10 −2 S/cm to 0.450 S/cm with respect to the PPy, and that had been explained by 3-dimensional variable range hopping (VRH) conduction mechanisms. In addition, the specific capacitance of PNCs had increased from 147 F/g to 176 F/g with increasing NITO content than that of pure NITO (26 F/g), presumably due to the growing of mesoporous structure with increasing NITO content in PNCs which reduced the charge transfer resistance significantly.

  10. 1-ethyl gallate-2-substituted phenoxymethyl benzimidazoles: synthesis, molecular structure, antimicrobial activities and complex with cr(iii)

    International Nuclear Information System (INIS)

    Zhao, L.; Wu, J.; Wu, J.; Wang, Z.; Gu, H.

    2017-01-01

    The design of gallate and benzimidazole containing derivatives is expected to produce new bioactive molecules with multiple applications. Here the synthesis of eight novel benzimidazole compounds containing ethyl gallate and substituted phenoxymethyl units are reported. Firstly, the ring closure reaction between o-phenylendiamine and substituted phenoxyacetic acids resulted in 2-substituted phenoxymethyl benzimidazoles that were then modified by the N-hydroxyethylation with 2-chloroethyl alcohol under a phase transfer catalysis condition. The obtained 1-hydroxyethyl-2-substituted phenoxymethyl benzimidazoles were finally translated into the target title compounds 8a-h by an indirect esterification method in which three O-H groups of gallic acid were first protected by acetyls and deprotected after the esterification reaction by adding hydrazine hydrate. The structures of the title products 8a-h were fully characterized and confirmed by elemental analysis, MS, IR, 1H-NMR, 13C-NMR and single crystal X-ray diffraction techniques. Antimicrobial tests by inhibition zones indicated that these compounds exhibited diverse inhibitory effects against the test bacteria and fungi, and the type and position of the substituent groups in the phenoxymethyl moieties had obvious influence on their antimicrobial activities. Furthermore, the Cr(III) complex of 8h was synthesized, and various spectral, elemental and thermal analysis results confirmed that the central Cr(III) atom coordinated with adjacent hydroxyl groups of two 8h ligands, nitrate and H2O, respectively. (author)

  11. PHOTOIONIZATION MODELS FOR THE SEMI-FORBIDDEN C iii] 1909 EMISSION IN STAR-FORMING GALAXIES

    International Nuclear Information System (INIS)

    Jaskot, A. E.; Ravindranath, S.

    2016-01-01

    The increasing neutrality of the intergalactic medium at z  > 6 suppresses Ly α emission, and spectroscopic confirmation of galaxy redshifts requires the detection of alternative ultraviolet lines. The strong [C iii]  λ 1907+C iii]  λ 1909 doublet frequently observed in low-metallicity, actively star-forming galaxies is a promising emission feature. We present CLOUDY photoionization model predictions for C iii] equivalent widths (EWs) and line ratios as a function of starburst age, metallicity, and ionization parameter. Our models include a range of C/O abundances, dust content, and gas density. We also examine the effects of varying the nebular geometry and optical depth. Only the stellar models that incorporate binary interaction effects reproduce the highest observed C iii] EWs. The spectral energy distributions from the binary stellar population models also generate observable C iii] over a longer timescale relative to single-star models. We show that diagnostics using C iii] and nebular He ii  λ 1640 can separate star-forming regions from shock-ionized gas. We also find that density-bounded systems should exhibit weaker C iii] EWs at a given ionization parameter, and C iii] EWs could, therefore, select candidate Lyman continuum-leaking systems. In almost all models, C iii] is the next strongest line at <2700 Å after Ly α , and C iii] reaches detectable levels for a wide range of conditions at low metallicity. C iii] may therefore serve as an important diagnostic for characterizing galaxies at z  > 6.

  12. PHOTOIONIZATION MODELS FOR THE SEMI-FORBIDDEN C iii] 1909 EMISSION IN STAR-FORMING GALAXIES

    Energy Technology Data Exchange (ETDEWEB)

    Jaskot, A. E. [Department of Astronomy, Smith College, Northampton, MA 01063 (United States); Ravindranath, S. [Space Telescope Science Institute, Baltimore, MD 21218 (United States)

    2016-12-20

    The increasing neutrality of the intergalactic medium at z  > 6 suppresses Ly α emission, and spectroscopic confirmation of galaxy redshifts requires the detection of alternative ultraviolet lines. The strong [C iii]  λ 1907+C iii]  λ 1909 doublet frequently observed in low-metallicity, actively star-forming galaxies is a promising emission feature. We present CLOUDY photoionization model predictions for C iii] equivalent widths (EWs) and line ratios as a function of starburst age, metallicity, and ionization parameter. Our models include a range of C/O abundances, dust content, and gas density. We also examine the effects of varying the nebular geometry and optical depth. Only the stellar models that incorporate binary interaction effects reproduce the highest observed C iii] EWs. The spectral energy distributions from the binary stellar population models also generate observable C iii] over a longer timescale relative to single-star models. We show that diagnostics using C iii] and nebular He ii  λ 1640 can separate star-forming regions from shock-ionized gas. We also find that density-bounded systems should exhibit weaker C iii] EWs at a given ionization parameter, and C iii] EWs could, therefore, select candidate Lyman continuum-leaking systems. In almost all models, C iii] is the next strongest line at <2700 Å after Ly α , and C iii] reaches detectable levels for a wide range of conditions at low metallicity. C iii] may therefore serve as an important diagnostic for characterizing galaxies at z  > 6.

  13. SYNTHESIS OF N- ACETONITRIL AND N- ETHYLAMINE- 3- HYDROXYPYRIDINONES AS IRON (III CHELATORS

    Directory of Open Access Journals (Sweden)

    L.A. SAGHAEI

    2000-12-01

    Full Text Available Background. The need of iron-chelating agents as orally active alternatives to desferal for the treatment of iron overload in thalassaemic patients, has stimulated considerable research efforts in the synthesis of new metal chelators. One of the member of hydroxypyridinones (2,3- dimethyl-3- hydroxypyridinones has so far received the most attention. This compound is rapidly glucuronidated into a non-chelating metabolite, which partly explains why high doses of the compound has to be used in order to achieve negative balance. This metabolic behavior has led the medicinal chemists to design compounds such as N-hydroxyalkyl derivatives which do not undergo extensive metabolism. The objective of the present work was to further synthesis and design new derivatives of hydroxypyridinones (N- acetonitril and N-ethylamine derivatives Methods. The synthesis route involves the benzylation of hydroxyl group of maltol (ethyl maltol using benzyl chloride conversion of the benazylated maltol (ethyl maltol to the N-acetonitril bezylated pyridinone derivatives by introducing the aminoacetonitril in pyridine solvent and cleavage of benzyl group by hydrogenation method or using the bromodimethyl borane to form the N-acetonitril or N- ethylamine- 3- hydroxypyridinones respectively.
    Results. In this work three final compounds such as 1- (2- aminoethyl- 2- methyl- 3-hydroxypyridin- 4- one, 1- (2- aminoethyl- 2- ethyl- 3- hydroxypyridin-4- one and 1- cyanomethyl -2- methyl- 3- hydroxypyridin- 4- one were synthesized.
    Discussion. Identification and structural elucidation of compounds were achieved by IH NMR and Mass spectra, elemental analysis and through physical constants. The biological effects of compounds will be studied in the near future.

  14. Security giving in surrogacy motherhood process as a caring model for commissioning mothers: A theory synthesis.

    Science.gov (United States)

    Zandi, Mitra; Vanaki, Zohreh; Shiva, Marziyeh; Mohammadi, Eesa; Bagheri-Lankarani, Narges

    2016-07-01

    Despite the increasing use of surrogacy, there are no caring theories/models that serve as the basis for nursing care to surrogacy commissioning mothers. This study has designed a model for caring of surrogacy commissioning mothers in 2013. The theory synthesis of Walker and Avant's strategies of theory construction (2011) was used to design a caring model/theory. The theory synthesis includes three stages: (i) selection of focal concept (the concept of "security giving in motherhood" was selected); (ii) review of studies in order to identify factors related to focal concept relevant studies (42 articles and 13 books) were reviewed, statements and concepts related to focal concept were then extracted and classified, and their relations were specified; and (iii) organization of concepts and statements within a relevant general and effective manifestation of the phenomenon under study which led to developing of a model. In this caring model/theory, entitled "security giving in surrogacy motherhood", nurses roles were conceptualized within the conceptual framework that includes three main roles: (i) coordination; (ii) participation; and (iii) security giving (physical, emotional, and legal support; empowerment; presence; relationship management between both parties and advocacy). Training surrogacy specialist nurses and establishment of surrogacy care centers are important factors for implementation of the model. This model could help to provided better caring for surrogacy clients, especially for commissioning mothers. © 2016 Japan Academy of Nursing Science.

  15. Synthesis of hydrosoluble cryptophanes, designed to encapsulate xenon, and of hemi-cryptophanes functionalized to complex lanthanide (III) ions, with the intention to apply them in medical imaging

    International Nuclear Information System (INIS)

    Godart, Estelle

    2017-01-01

    This book details all the research work that has been done during three years of Ph-D. After a chapter dedicated to the general principles of supramolecular chemistry, and some of its applications, we focalize on the use of cage-shapes molecules (cryptophanes and hemi-cryptophanes) in order to build probes for biological imaging. We successively mention the way toward the synthesis of a hemi-cryptophane able to complex Gadolinium(III), to use it it as a proton-MRI contrast agent, then toward the elaboration of hydrosoluble cryptophanes adapted to 129 Xe NMR and MRI. This PhD manuscript ends with the synthesis of a new hemi-cryptophane functionalized to form complexes with Terbium(III) and Europium(III), whose fluorescence properties are promising. (author)

  16. Bicarbonate catalysis of exchange synthesis of [51Cr]Cr(III)-EDTA and other chromium complexes

    International Nuclear Information System (INIS)

    Aronson, F.L.; Strashun, A.M.; Lopez, C.; Steigman, J.

    1993-01-01

    Exchange syntheses of trivalent chromium complexes often require heating, thus limiting tagging of heat-sensitive biological compounds with 51 Cr. Bicarbonate at pH 6, accelerates the formation of mM Cr-EDTA. Accordingly, room temperature catalysis with [ 51 Cr]Cr(III) at 10 -7 -10 -8 M was investigated. Complexes were successfully formed with EDTA and iminodiacetic acid (electrophoretic analysis) and acetylacetone and tropolone (analyzed by chloroform extraction). The formation of these complexes normally requires extensive heating. (author)

  17. Synthesis, analysis and radiolysis of the cobalt III 8 hydroxyquinolinate complex

    International Nuclear Information System (INIS)

    Mestnik, S.A.C.; Silva, C.P.G. da.

    1981-11-01

    The cobalt III 8-hidroxyquinolinate complex was syntetized from a solution of cobalt II. The compound was analysed by IR absorption spectroscopy, elemental analysis and by the determination of number of ligands. The radiolytic degradation was verified by spectrophotometry after submitting samples of 10 - 3 M complex in ethanolic solution to different doses of gamma radiation from a 60 Co source. The change of maximum absorbance of the complex with different doses of gamma radiation and its UV-VIS absorption spectra are presented. The complex in the solid state was also irradiated with 6,9 Mrad of gamma radiation but it didn't present degradation. (Author) [pt

  18. A physically-based constitutive model for SA508-III steel: Modeling and experimental verification

    Energy Technology Data Exchange (ETDEWEB)

    Dong, Dingqian [National Die & Mold CAD Engineering Research Center, Shanghai Jiao Tong University, 1954 Huashan Rd., Shanghai 200030 (China); Chen, Fei, E-mail: feechn@gmail.com [National Die & Mold CAD Engineering Research Center, Shanghai Jiao Tong University, 1954 Huashan Rd., Shanghai 200030 (China); Department of Mechanical, Materials and Manufacturing Engineering, University of Nottingham, Nottingham NG7 2RD (United Kingdom); Cui, Zhenshan, E-mail: cuizs@sjtu.edu.cn [National Die & Mold CAD Engineering Research Center, Shanghai Jiao Tong University, 1954 Huashan Rd., Shanghai 200030 (China)

    2015-05-14

    Due to its good toughness and high weldability, SA508-III steel has been widely used in the components manufacturing of reactor pressure vessels (RPV) and steam generators (SG). In this study, the hot deformation behaviors of SA508-III steel are investigated by isothermal hot compression tests with forming temperature of (950–1250)°C and strain rate of (0.001–0.1)s{sup −1}, and the corresponding flow stress curves are obtained. According to the experimental results, quantitative analysis of work hardening and dynamic softening behaviors is presented. The critical stress and critical strain for initiation of dynamic recrystallization are calculated by setting the second derivative of the third order polynomial. Based on the classical stress–dislocation relation and the kinetics of dynamic recrystallization, a two-stage constitutive model is developed to predict the flow stress of SA508-III steel. Comparisons between the predicted and measured flow stress indicate that the established physically-based constitutive model can accurately characterize the hot deformations for the steel. Furthermore, a successful numerical simulation of the industrial upsetting process is carried out by implementing the developed constitutive model into a commercial software, which evidences that the physically-based constitutive model is practical and promising to promote industrial forging process for nuclear components.

  19. A physically-based constitutive model for SA508-III steel: Modeling and experimental verification

    International Nuclear Information System (INIS)

    Dong, Dingqian; Chen, Fei; Cui, Zhenshan

    2015-01-01

    Due to its good toughness and high weldability, SA508-III steel has been widely used in the components manufacturing of reactor pressure vessels (RPV) and steam generators (SG). In this study, the hot deformation behaviors of SA508-III steel are investigated by isothermal hot compression tests with forming temperature of (950–1250)°C and strain rate of (0.001–0.1)s −1 , and the corresponding flow stress curves are obtained. According to the experimental results, quantitative analysis of work hardening and dynamic softening behaviors is presented. The critical stress and critical strain for initiation of dynamic recrystallization are calculated by setting the second derivative of the third order polynomial. Based on the classical stress–dislocation relation and the kinetics of dynamic recrystallization, a two-stage constitutive model is developed to predict the flow stress of SA508-III steel. Comparisons between the predicted and measured flow stress indicate that the established physically-based constitutive model can accurately characterize the hot deformations for the steel. Furthermore, a successful numerical simulation of the industrial upsetting process is carried out by implementing the developed constitutive model into a commercial software, which evidences that the physically-based constitutive model is practical and promising to promote industrial forging process for nuclear components

  20. Wind waves modelling on the water body with coupled WRF and WAVEWATCH III models

    Science.gov (United States)

    Kuznetsova, Alexandra; Troitskaya, Yuliya; Kandaurov, Alexander; Baydakov, Georgy; Vdovin, Maxim; Papko, Vladislav; Sergeev, Daniil

    2015-04-01

    Simulation of ocean and sea waves is an accepted instrument for the improvement of the weather forecasts. Wave modelling, coupled models modelling is applied to open seas [1] and is less developed for moderate and small inland water reservoirs and lakes, though being of considerable interest for inland navigation. Our goal is to tune the WAVEWATCH III model to the conditions of the inland reservoir and to carry out the simulations of surface wind waves with coupled WRF (Weather Research and Forecasting) and WAVEWATCH III models. Gorky Reservoir, an artificial lake in the central part of the Volga River formed by a hydroelectric dam, was considered as an example of inland reservoir. Comparing to [2] where moderate constant winds (u10 is up to 9 m/s) of different directions blowing steadily all over the surface of the reservoir were considered, here we apply atmospheric model WRF to get wind input to WAVEWATCH III. WRF computations were held on the Yellowstone supercomputer for 4 nested domains with minimum scale of 1 km. WAVEWATCH III model was tuned for the conditions of the Gorky Reservoir. Satellite topographic data on altitudes ranged from 56,6° N to 57,5° N and from 42.9° E to 43.5° E with increments 0,00833 ° in both directions was used. 31 frequencies ranged from 0,2 Hz to 4 Hz and 30 directions were considered. The minimal significant wave height was changed to the lower one. The waves in the model were developing from some initial seeding spectral distribution (Gaussian in frequency and space, cosine in direction). The range of the observed significant wave height in the numerical experiment was from less than 1 cm up to 30 cm. The field experiments were carried out in the south part of the Gorky reservoir from the boat [2, 3]. 1-D spectra of the field experiment were compared with those obtained in the numerical experiments with different parameterizations of flux provided in WAVEWATCH III both with constant wind input and WRF wind input. For all the

  1. Synthesis and structural characterization of an unusual heterometallic europium(III) amidinate complex

    International Nuclear Information System (INIS)

    Sroor, Farid M.; Hrib, Cristian G.; Hilfert, Liane; Edelmann, Frank T.

    2015-01-01

    The reaction of EuI_2(THF)_2 with 3 equiv. of the recently discovered lithium-cyclopropylethinylamidinate Li[c-C_3H_5-C≡C-C(NCy)_2] (1) (Cy = cyclohexyl) unexpectedly afforded the heterometallic europium(III) amidinate complex [{c-C_3H_5-C≡C-C(NCy)_2}Li{c-C_3H_5-C≡C-C(NCy)_2}_2Eu(μ-I)_2Li(THF)_2] (2) in the form of bright yellow, air- and moisture-sensitive crystals. An X-ray diffraction study of 2 revealed several unusual structural features. It comprises a double ''ate'' complex of the tentative trivalent europium(III) bis(cyclopropylethinylamidinate) derivative [c-C_3H_5-C≡C-C(NCy)_2]_2Eu"I"I"II. ''Ate'' complex formation occurred not only through retention of one equiv. of lithium iodide but also through addition of one equiv. of Li[c-C_3H_5-C≡C-C(NCy)_2]. The Li atom in the iodo-bridged Eu(μ-I)_2Li(THF)_2 part of the molecule is tetrahedrally coordinated, whereas the second lithium atom is only tricoordinate through the presence of a rare monodentate (dangling) amidinate ligand. (Copyright copyright 2015 WILEY-VCH Verlag GmbH and Co. KGaA, Weinheim)

  2. Luminescent chiral ionic Ir(III) complexes: Synthesis and photophysical properties

    Energy Technology Data Exchange (ETDEWEB)

    Ricciardi, Loredana, E-mail: loredana.ricciardi@unical.it [CNR NANOTEC-Istituto di Nanotecnologia U.O.S. Cosenza, 87036 Arcavacata di Rende (CS) (Italy); La Deda, Massimo; Ionescu, Andreea; Godbert, Nicolas; Aiello, Iolinda; Ghedini, Mauro [MAT-INLAB (Laboratorio di Materiali Molecolari Inorganici), LASCAMM and CR INSTM, Unità INSTM della Calabria, Dipartimento di Chimica e Tecnologie Chimiche, Università della Calabria, 87036 Arcavacata di Rende (CS) (Italy); Fusè, Marco, E-mail: marco.fuse@unimi.it [Dipartimento di Scienze Farmaceutiche, Università di Milano, Via Golgi 19, 20133 Milano (Italy); Rimoldi, Isabella; Cesarotti, Edoardo [Dipartimento di Scienze Farmaceutiche, Università di Milano, Via Golgi 19, 20133 Milano (Italy)

    2016-02-15

    Three homologous series of luminescent octahedral ionic Ir(III) complexes (1–12) with a dual stereogenic center of general formula {sup Δ,Λ} {sup (R,S)}[(ppy){sub 2}Ir(R-campy)]X, where ppy=2-phenylpyridine, R-campy=2-methyl-5,6,7,8-tetrahydroquinolin-8-amine (Me-campy) or 8-amino-5,6,7,8-tetrahydroquinolines (H-campy) and as counterions X{sup −}=Cl{sup −} or CH{sub 3}COO{sup −} have been synthesized and characterized. The NMR characterization of each complex highlighted the diastereoisomeric purity and the absolute configuration has been confirmed by Electronic Circular Dichroism spectroscopy. The absorption and the luminescence properties of the compounds in solution and in solid state have been investigated by UV–vis, steady-state emission and time-correlated single-photon counting spectroscopy. The obtained results from the 12 compounds highlight the difficult to correlate photophysical properties in solution to the stereochemistry, while excited states decay studies of the solid state samples indicate a correlation between photophysics and packing mode which is affected by the different stereochemistry. - Highlights: • Luminescent chiral ionic Ir(III) complexes have been synthesized and characterized. • Presence in the same structure of two stereogenic centers. • Use of camphorsulfonate as resolving anion to obtain enantiomerically pure samples. • Stereoisomers produce aggregates with different emitting properties. • Lifetimes from solid samples show the presence of AIPE.

  3. Synthesis, characterization, DNA binding and catalytic applications of Ru(III) complexes.

    Science.gov (United States)

    Shoair, A F; El-Shobaky, A R; Azab, E A

    2015-01-01

    A new series of azodye ligands 5-chloro-3-hydroxy-4-(aryldiazenyl)pyridin-2(1H)-one (HLn) were synthesized by coupling of 5-chloro-3-hydroxypyridin-2(1H)-one with aniline and its p-derivatives. These ligands and their Ru(III) complexes of the type trans-[Ru(Ln)2(AsPh3)2]Cl were characterized by elemental analyses, IR, (1)H NMR and UV-Visible spectra as well as magnetic and thermal measurements. The molar conductance measurements proved that all the complexes are electrolytes. IR spectra show that the ligands (HLn) acts as a monobasic bidentate ligand by coordinating via the nitrogen atom of the azo group (NN) and oxygen atom of the deprotonated phenolic OH group, thereby forming a six-membered chelating ring and concomitant formation of an intramolecular hydrogen bond. The molecular and electronic structures of the investigated compounds (HLn) were also studied using quantum chemical calculations. The calf thymus DNA binding activity of the ligands (HLn) and their Ru(III) complexes were studied by absorption spectra and viscosity measurements. The mechanism and the catalytic oxidation of benzyl alcohol by trans-[Ru(Ln)2(AsPh3)2]Cl with hydrogen peroxide as co-oxidant were described. Copyright © 2015 Elsevier B.V. All rights reserved.

  4. Functionalized cyclopentadienyl rhodium(III) bipyridine complexes: synthesis, characterization, and catalytic application in hydrogenation of ketones.

    Science.gov (United States)

    Wang, Wan-Hui; Suna, Yuki; Himeda, Yuichiro; Muckerman, James T; Fujita, Etsuko

    2013-07-14

    A series of highly functionalized cyclopentadienyl rhodium(III) complexes, [Cp'Rh(bpy)Br](ClO4) (Cp' = substituted cyclopentadienyl), was synthesized from various multi-substituted cyclopentadienes (Cp'H). [Rh(cod)Cl]2 and Cp'H were firstly converted to [Cp'Rh(cod)] complexes, which were then treated with Br2 to give the rhodium(III) dibromides [Cp'RhBr2]2. The novel complexes [Cp'Rh(bpy)Br](ClO4) were obtained readily by the reaction of 2,2'-bipyridine with [Cp'RhBr2]2. These rhodium complexes [Cp'Rh(bpy)Br](ClO4) were fully characterized and utilized in the hydrogenation of cyclohexanone and acetophenone with generally high yields, but they did not exhibit the same reactivity trends for the two substrate ketones. The different activity of these complexes for the different substrates may be due to the influence of the substituents on the Cp' rings.

  5. Interaction effects on galaxy pairs with Gemini/GMOS- III: stellar population synthesis

    Science.gov (United States)

    Krabbe, A. C.; Rosa, D. A.; Pastoriza, M. G.; Hägele, G. F.; Cardaci, M. V.; Dors, O. L., Jr.; Winge, C.

    2017-05-01

    We present an observational study of the impacts of interactions on the stellar population in a sample of galaxy pairs. Long-slit spectra in the wavelength range 3440-7300 Å obtained with the Gemini Multi-Object Spectrograph (GMOS) at Gemini South for 15 galaxies in nine close pairs were used. The spatial distributions of the stellar population contributions were obtained using the stellar population synthesis code starlight. Taking into account the different contributions to the emitted light, we found that most of the galaxies in our sample are dominated by young/intermediate stellar populations. This result differs from the one derived for isolated galaxies, where the old stellar population dominates the disc surface brightness. We interpreted such different behaviour as being due to the effect of gas inflows along the discs of interacting galaxies on the star formation over a time-scale of the order of about 2 Gyr. We also found that, in general, the secondary galaxy of a pair has a higher contribution from the young stellar population than the primary one. We compared the estimated values of stellar and nebular extinction derived from the synthesis method and the Hα/Hβ emission-line ratio, finding that nebular extinctions are systematically higher than stellar ones by about a factor of 2. We did not find any correlation between nebular and stellar metallicities. Neither did we find a correlation between stellar metallicities and ages, while a positive correlation between nebular metallicities and stellar ages was obtained, with older regions being the most metal-rich.

  6. Synthesis, Physicochemical Properties, and Antimicrobial Studies of Iron (III Complexes of Ciprofloxacin, Cloxacillin, and Amoxicillin

    Directory of Open Access Journals (Sweden)

    Fabian I. Eze

    2014-01-01

    Full Text Available Iron (III complexes of ciprofloxacin, amoxicillin, and cloxacillin were synthesized and their aqueous solubility profiles, relative stabilities, and antimicrobial properties were evaluated. The complexes showed improved aqueous solubility when compared to the corresponding ligands. Relative thermal and acid stabilities were determined spectrophotometrically and the results showed that the complexes have enhanced thermal and acid stabilities when compared to the pure ligands. Antimicrobial studies showed that the complexes have decreased activities against most of the tested microorganisms. Ciprofloxacin complex, however, showed almost the same activity as the corresponding ligand. Job’s method of continuous variation suggested 1 : 2 metals to ligand stoichiometry for ciprofloxacin complex but 1 : 1 for cloxacillin complex.

  7. Controllable synthesis, crystal structure and magnetic properties of Monomer-Dimer Cocrystallized MnIII Salen-type composite material

    Science.gov (United States)

    Wu, Qiong; Wu, Wei; Wu, Yongmei; Li, Weili; Qiao, Yongfeng; Wang, Ying; Wang, Baoling

    2018-04-01

    By the reaction of manganese-Schiff-base complexes with penta-anionic Anderson heteropolyanion, a new supramolecular architecture [Mn2(Salen)2(H2O)2][Mn(Salen)(H2O)2]2Na[IMo6O24]·8H2O (1) (salen = N,N‧-ethylene-bis (salicylideneiminate) has been isolated. Compound 1 was characterized by the single-crystal X-ray diffraction, elemental, IR and thermal gravimetric analyses. Structural analysis reveals that the unit cell simultaneously contains MnIII-Salen dimer and monomer cation fragments, for which the Anderson-type polyanions serve as counter anions. In the packing arrangement, all the MnIII dimers are well separated by polyoxometalate units and form tertiary structure together with MnIII monomers. Interestingly, different from the previous work, in the exact same reaction conditions, we are able to template MnIII-Salen complexes into different configurations by varying the charge state of polyanions. Besides, the magnetic properties of 1 were also examined by using both dc and ac magnetic field of the superconducting quantum interference devices. Most importantly, our fitting of the experimental data to a Heisenberg-type spin model shows that there exists a ferromagnetic exchange interaction ∼5 K between the spins (S = 2) on MnIII in the dimer, while antiferromagnetic ones exist among monomers and dimer (∼2 K). This meta-magnetic state could induce a slight spin frustration at low temperature, which would in turn affect the magnetic behavior. In addition, our ac field measurement of the susceptibilities suggests a typical signature for a single-molecule magnet.

  8. A Monte Carlo-based model for simulation of digital chest tomo-synthesis

    International Nuclear Information System (INIS)

    Ullman, G.; Dance, D. R.; Sandborg, M.; Carlsson, G. A.; Svalkvist, A.; Baath, M.

    2010-01-01

    The aim of this work was to calculate synthetic digital chest tomo-synthesis projections using a computer simulation model based on the Monte Carlo method. An anthropomorphic chest phantom was scanned in a computed tomography scanner, segmented and included in the computer model to allow for simulation of realistic high-resolution X-ray images. The input parameters to the model were adapted to correspond to the VolumeRAD chest tomo-synthesis system from GE Healthcare. Sixty tomo-synthesis projections were calculated with projection angles ranging from + 15 to -15 deg. The images from primary photons were calculated using an analytical model of the anti-scatter grid and a pre-calculated detector response function. The contributions from scattered photons were calculated using an in-house Monte Carlo-based model employing a number of variance reduction techniques such as the collision density estimator. Tomographic section images were reconstructed by transferring the simulated projections into the VolumeRAD system. The reconstruction was performed for three types of images using: (i) noise-free primary projections, (ii) primary projections including contributions from scattered photons and (iii) projections as in (ii) with added correlated noise. The simulated section images were compared with corresponding section images from projections taken with the real, anthropomorphic phantom from which the digital voxel phantom was originally created. The present article describes a work in progress aiming towards developing a model intended for optimisation of chest tomo-synthesis, allowing for simulation of both existing and future chest tomo-synthesis systems. (authors)

  9. Inert and stable erbium(III)-cored complexes based on metalloporphyrins bearing aryl-ether dendron for optical amplification: synthesis and emission enhancement

    International Nuclear Information System (INIS)

    Oh, Jae Buem; Kim, Yong Hee; Nah, Min Kook; Kim, Hwan Kyu

    2005-01-01

    We have developed novel inert and stable erbium (Er)(III)-cored complexes based on metalloporphyrins for optical amplification. The functionalized metalloporphyrin ligands have been designed and synthesized to provide enough coordination sites for the formation of inert and stable 9-coordinated Er(III)-cored complexes. Er 3+ ions were encapsulated by the metalloporphyrin ligands, such as Zn(II)- and Pt(II)-porphyrins. The near-infrared (IR) emission intensity of Er 3+ ion is much stronger in the Er(III)-cored complex based on Pt(II)-porphyrin than Er(III)-cored complex based on Zn(II)-porphyrin. Furthermore, we have incorporated a G2-aryl-ether functionalized dendron into the Er(III)-cored complex, yielding an Er(III)-cored dendrimer complex bearing the Pt(II)-porphyrin. The Er(III)-cored dendrimer complex shows the stronger near-IR emission intensity than the corresponding complex based on Pt(II)-porphyrin by seven times in solid state. The lifetimes of the emission band of Pt(II)-porphyrin ligands in the visible region were found to be 30 and 40 μs for the Er(III)-cored complex and the Er(III)-cored dendrimer complex based on Pt(II)-porphyrin in deoxygenated THF solution samples, respectively. Also, in both cases, the sensitized luminescence intensity is increased in deoxygenated solution. Therefore, it indicates that the energy transfer from the metalloporphyrins to Er 3+ ions takes places through the triplet state. In this paper, the synthesis and photophysical properties of novel Er(III)-cored complexes based on metalloporphyrins and Er(III)-cored dendrimer complex based on metalloporphyrin will be discussed

  10. Synthesis and Crystal Structures of Ni(II)/(III) and Zn(II) Complexes with Schiff Base Ligands

    International Nuclear Information System (INIS)

    Koo, Bon Kweon

    2013-01-01

    Coordination polymers are of great interest due to their intriguing structural motifs and potential applications in optical, electronic, magnetic, and porous materials. The most commonly used strategy for designing such materials relies on the utilization of multidentate N- or Odonor ligands which have the capacity to bridge between metal centers to form polymeric structures. The Schiff bases with N,O,S donor atoms are an useful source as they are readily available and easily form stable complexes with most transition metal ions. Schiff bases are also important intermediates in synthesis of some bioactive compounds and are potent anti-bacterial, anti-fungal, anticancer and antiviral compounds. In this work, the Schiff bases, Hapb and Hbpb, derived from 2-acetylpyridene or 2-benzoylpyridine and benzhydrazide were taken as trifunctional (N,N,O) monobasic ligand (Scheme 1). This ligand is of important because the π-delocalization of charge and the configurational flexibility of their molecular chain can give rise to a great variety of coordination modes. Although many metal.Schiff base complexes have been reported, the 1D, 2D, and 3D networks of coordination polymers linked through the bridging of ligands such as dicyanamide, N(CN) 2 - as coligand have been little published. In the process of working to extend the dimensionality of the metal-Schiff base complexes using benzilic acid as a bridging ligand, we obtained three simple metal (II)/(III) complexes of acetylpyridine/2-benzoyl pyridine based benzhydrazide ligand. Therefore, we report here the synthesis and crystal structures of the complexes

  11. Uranium(iii) complexes supported by hydrobis(mercaptoimidazolyl)borates: synthesis and oxidation chemistry.

    Science.gov (United States)

    Maria, Leonor; Santos, Isabel C; Santos, Isabel

    2018-05-23

    The reaction of [UI3(thf)4] with the sodium or lithium salts of hydrobis(2-mercapto-1-methylimidazolyl)borate ligands ([H(R)B(timMe)2]-) in a 1 : 2 ratio, in tetrahydrofuran, gave the U(iii) complexes [UI{κ3-H,S,S'-H(R)B(timMe)2}2(thf)2] (R = H (1), Ph (2)) in good yields. Crystals of [UI{κ3-H,S,S'-H(Ph)B(timMe)2}2(thf)2] (2) were obtained by recrystallization from a tetrahydrofuran/acetonitrile solution, and the ion-separated uranium complex [U{κ3-H,S,S'-H(Ph)B(timMe)2}2(CH3CN)3][I] (3-I) was obtained by dissolution of 2 in acetonitrile followed by recrystallization. One-electron oxidation of 2 with AgBPh4 or I2 resulted in the formation of the cationic U(iv) complexes [U{κ3-H,S,S'-H(Ph)B(timMe)2}3][X] (X = BPh4 (6-BPh4), I (6-I)), due to a ligand redistribution process. These complexes are the first examples of homoleptic poly(azolyl)borate U(iv) complexes. Treatment of complex 2 with azobenzene led to the isolation of crystals of the U(iv) compound [UI{κ3-H(Ph)B(timMe)2}2(κ2-timMe)] (7). Treatment of 2 with pyridine-N oxide (pyNO) led to the formation of the uranyl complex [UO2{κ2-S,S'-H(Ph)B(timMe)2}2] (8) and of complex 6-I, while from the reaction of [U{κ3-H(Ph)B(timMe)2}2(thf)3][BPh4] (5) with pyNO, the oxo-bridged U(iv) complex [{U{κ3-H(Ph)B(timMe)2}2(pyNO)}2(μ-O)][BPh4]2 (9) was also obtained. In the U(iii) and U(iv) complexes, the bis(azolyl)borate ligands bind to the uranium center in a κ3-H,S,S' coordination mode, while in the U(vi) complex the ligands bind to the metal in a κ2-S,S' mode. The presence of UH-B interactions in the solid-state, for the nine-coordinate complexes 1, 2, 3, 6 and 7 and for the eight-coordinate complex 9, was supported by IR spectroscopy and/or X-ray diffraction analysis.

  12. PLN's experience with the WASP-III model in generation expansion planning for the Java system

    International Nuclear Information System (INIS)

    Sudja, N.; Afiff, A.; Simarmata, B.

    1988-01-01

    The State Electric Power Corporation of Indonesia (PLN) was one of the first recipients of the WASP computer model, and since 1976 has been using the model (first the version WASP-II, and later the WASP-III version) for carrying out generation expansion planning studies for the country, and particularly, for the Java power system. This paper discusses PLN's experience with WASP-III and comments on some problems and constraints encountered, particularly: the time-fixed forced outage rate (FOR) assumed for generating units, simulation of the hydro system and computation time. The paper concludes with some suggestions about future enhancements to WASP-III. (author). 3 figs, 11 tabs

  13. Synthesis and application of Amberlite xad-4 functionalized with alizarin red-s for preconcentration and adsorption of rhodium (III

    Directory of Open Access Journals (Sweden)

    Sid Kalal Hossein

    2012-09-01

    Full Text Available Abstract A new chelating resin was prepared by coupling Amberlite XAD-4 with alizarin red-s through an azo spacer, characterized by infra-red spectroscopy and thermal analysis and studied for Rh(III preconcentration using inductively coupled plasma atomic emission spectroscopy (ICP-AES for rhodium monitoring in the environment. The optimum pH for sorption of the metal ion was 6.5. The sorption capacity was found 2.1 mg/g of resin for Rh(III. A recovery of 88% was obtained for the metal ion with 1.5 M HCl as eluting agent. Kinetic adsorption data were analyzed by adsorption and desorption times of Rh(III on modified resin. Scat chard analysis revealed that the homogeneous binding sites were formed in the polymers. The linear regression equation was Q/C = –1.3169Q + 27.222 (R2 = 0.9239, for Rh were formed in the SPE sorbent,Kd and Qmax for the affinity binding sites were calculated to be 0.76 μmol/mL and 20.67 μmol/g, respectively. The equilibrium data and parameters of Rh(III adsorption on modified resin were analyzed by Langmuir, Freundlich, Temkin and Redlich–Peterson models. The experimental adsorption isotherm was in good concordance with Langmuir and Freundlich models (R2 > 0.998 and based on the Langmuir isotherm the maximum amount of adsorption (qmax was 4.842 mg/g. The method was applied for rhodium ions determination in environmental samples. with high recovery (>80%.

  14. Synthesis and evaluation of ligands with mixed amide and phosphonate, phosphinoxide, and phosphonothioate sites for An(III)/Ln(III) extraction

    NARCIS (Netherlands)

    Iqbal, M.; Struijk, R.G.; Huskens, Jurriaan; Sypula, M.; Wilden, A.; Modolo, G.; Verboom, Willem

    2012-01-01

    Various organophosphorus ligands with a combination of different donor sites were synthesized and evaluated by solvent extraction studies for the complexation of Am(III)/Eu(III). Among the ligands with a glycolamide backbone, those with mixed amide and PO donor sites and a central oxygen or nitrogen

  15. Synthesis, structures and urease inhibitory activity of cobalt(III) complexes with Schiff bases.

    Science.gov (United States)

    Jing, Changling; Wang, Cunfang; Yan, Kai; Zhao, Kedong; Sheng, Guihua; Qu, Dan; Niu, Fang; Zhu, Hailiang; You, Zhonglu

    2016-01-15

    A series of new cobalt(III) complexes were prepared. They are [CoL(1)(py)3]·NO3 (1), [CoL(2)(bipy)(N3)]·CH3OH (2), [CoL(3)(HL(3))(N3)]·NO3 (3), and [CoL(4)(MeOH)(N3)] (4), where L(1), L(2), L(3) and L(4) are the deprotonated form of N'-(2-hydroxy-5-methoxybenzylidene)-3-methylbenzohydrazide, N'-(2-hydroxybenzylidene)-3-hydroxylbenzohydrazide, 2-[(2-dimethylaminoethylimino)methyl]-4-methylphenol, and N,N'-bis(5-methylsalicylidene)-o-phenylenediamine, respectively, py is pyridine, and bipy is 2,2'-bipyridine. The complexes were characterized by infrared and UV-Vis spectra, and single crystal X-ray diffraction. The Co atoms in the complexes are in octahedral coordination. Complexes 1 and 4 show effective urease inhibitory activities, with IC50 values of 4.27 and 0.35 μmol L(-1), respectively. Complex 2 has medium activity against urease, with IC50 value of 68.7 μmol L(-1). While complex 3 has no activity against urease. Molecular docking study of the complexes with Helicobacter pylori urease was performed. Copyright © 2015 Elsevier Ltd. All rights reserved.

  16. Synthesis and photophysical studies of blue phosphorescent Ir(III) complexes with dimethylphenylphospine.

    Science.gov (United States)

    Ham, Ho-Wan; Jung, Kyung-Yoon; Kim, Young-Sik

    2012-02-01

    New blue emitting mixed ligand iridium(III) complexes comprising one cyclometalating, two phosphines trans to each other such as Ir{(CF3)2Meppy}(PPhMe3)2(H)(L) [L = CI, NCMe, CN] [(CF3)2Meppy = 2-(3', 5'-bis-trifluoromethylphenyl)-4-methylpyridine] were synthesized and studied to tune the phosphorescence wavelength to the deep blue region and to enhance the luminescence efficiencies. To achieve deep blue emission, the trifluoromethyl group substituted on the phenyl ring and the methyl group substituted on the pyridyl ring increased HOMO-LUMO gap and achieved the hypsochromic shift. To gain insight into the factors responsible for the emission color change and the different luminescence efficiency, we investigate the electron-withdrawing capabilities of ancillary ligands using the DFT and TD-DFT calculations on the ground and excited states of the complexes. From these results, we discuss how the ancillary ligand influences the emission peak as well as the metal to ligand charge transfer (MLCT) transition efficiency. The maximum emission spectra of Ir{(CF3)2Meppy}(PPhMe3)2(H)(Cl), [Ir{(CF3),Meppy)(PPhMe3),(H)(NCMe)]+ and Ir{(CF3)2Meppy}(PPhMe3)2(H)(CN) were in the ranges of 441, 435, 434 nm, respectively.

  17. Acetate-assisted Synthesis of Chromium(III) Terephthalate and Its Gas Adsorption Properties

    International Nuclear Information System (INIS)

    Zhou, Jingjing; Liu, Kaiyu; Kong, Chunlong; Chen, Liang

    2013-01-01

    We report a facile synthetic approach of high-quality chromium(III) terephthalate [MIL-101(Cr)] by acetate-assisted method in the absence of toxic HF. Results indicate that the morphology and surface area of the MIL-101(Cr) can be tuned by modifying the molar ratio of acetate/Cr(NO 3 ) 3 . The Brunauer-Emmett-Teller (BET) surface area of MIL-101(Cr) synthesized at the optimized condition can exceed 3300 m 2 /g. It is confirmed that acetate could promote the dissolution of di-carboxylic linker and accelerate the nucleation ratio. So the pure and small size of MIL-101(Cr) with clean pores can be obtained. CO 2 , CH 4 and N 2 adsorption isotherms of the samples are studied at 298 K and 313 K. Compared with the traditional method, MIL-101(Cr) synthesized by acetate-assisted method possess enhanced CO 2 selective adsorption capacity. At 1.0 bar 298 K, it exhibits 47% enhanced CO 2 adsorption capacity. This may be attributed to the high surface area together with clean pores of MIL-101(Cr)

  18. Revision of the high energy hadronic interaction models PHOJET/DPMJET-III

    CERN Document Server

    Fedynitch, A

    2015-01-01

    The high-energy hadronic interaction model DPMJET-III is responsible for simulating nuclear interactions in the particle simulation package FLUKA. On the level of individual nucleon interactions it employs PHOJET, which provides sophisticated forward physics and diffraction models. This paper summarizes some of the recent developments, in particular regarding minimum-bias physics at the LHC, which apply to DPMJET-III and PHOJET at the same time.

  19. Measurement and modelling of liquidity risk under the Basel III rules

    OpenAIRE

    Turkuner, Ercan

    2016-01-01

    In compliance with Basel III rules this study aims to create a model capable of generating a balance sheet. In the light of several hypotheses and general data about Turkish Banking System the model generates a balance sheet and, hence Basel III liquidity ratios could be set their threshold values. Besides, with the sensitivity analysis possible impacts of balance sheet structure on the Liquidity Coverage Ratio which promotes the short-term resilience of the liquidity risk profiles of banks h...

  20. Photo-mediated optimized synthesis of silver nanoparticles for the selective detection of Iron(III), antibacterial and antioxidant activity

    Energy Technology Data Exchange (ETDEWEB)

    Kumar, Vijay, E-mail: vijuevs@gmail.com [Nano Material Research Laboratory, Department of Chemistry, Indian Institute of Technology (BHU), Varanasi 221005, U.P. (India); Mohan, Sweta; Singh, Devendra K. [Nano Material Research Laboratory, Department of Chemistry, Indian Institute of Technology (BHU), Varanasi 221005, U.P. (India); Verma, Devendra K. [School of Biochemical Engineering, Indian Institute of Technology (BHU), Varanasi 221005, U.P. (India); Singh, Vikas Kumar [Nano Material Research Laboratory, Department of Chemistry, Indian Institute of Technology (BHU), Varanasi 221005, U.P. (India); Hasan, Syed Hadi, E-mail: shhasan.apc@itbhu.ac.in [Nano Material Research Laboratory, Department of Chemistry, Indian Institute of Technology (BHU), Varanasi 221005, U.P. (India)

    2017-02-01

    NPs within second. • No external energy supply and instrumental support was required for AgNPs synthesis. • Colorimetric detection of Fe (III), antimicrobial and antioxidant activity of AgNPs was evaluated. • The suspension of the AgNPs was found to be stable for > 9 months.

  1. Very-Long-Baseline Radio Interferometry: The Mark III System for Geodesy, Astrometry, and Aperture Synthesis.

    Science.gov (United States)

    Rogers, A E; Cappallo, R J; Hinteregger, H F; Levine, J I; Nesman, E F; Webber, J C; Whitney, A R; Clark, T A; Ma, C; Ryan, J; Corey, B E; Counselman, C C; Herring, T A; Shapiro, I I; Knight, C A; Shaffer, D B; Vandenberg, N R; Lacasse, R; Mauzy, R; Rayhrer, B; Schupler, B R; Pigg, J C

    1983-01-07

    The Mark III very-long-baseline interferometry (VLBI) system allows recording and later processing of up to 112 megabits per second from each radio telescope of an interferometer array. For astrometric and geodetic measurements, signals from two radio-frequency bands (2.2 to 2.3 and 8.2 to 8.6 gigahertz) are sampled and recorded simultaneously at all antenna sites. From these dual-band recordings the relative group delays of signals arriving at each pair of sites can be corrected for the contributions due to the ionosphere. For many radio sources for which the signals are sufficiently intense, these group delays can be determined with uncertainties under 50 picoseconds. Relative positions of widely separated antennas and celestial coordinates of radio sources have been determined from such measurements with 1 standard deviation uncertainties of about 5 centimeters and 3 milliseconds of arc, respectively. Sample results are given for the lengths of baselines between three antennas in the United States and three in Europe as well as for the arc lengths between the positions of six extragalactic radio sources. There is no significant evidence of change in any of these quantities. For mapping the brightness distribution of such compact radio sources, signals of a given polarization, or of pairs of orthogonal polarizations, can be recorded in up to 28 contiguous bands each nearly 2 megahertz wide. The ability to record large bandwidths and to link together many large radio telescopes allows detection and study of compact sources with flux densities under 1 millijansky.

  2. Expanding the family of uranium(III) alkyls. Synthesis and characterization of mixed-ligand derivatives

    Energy Technology Data Exchange (ETDEWEB)

    Matson, Ellen M.; Kiernicki, John J.; Fanwick, Phillip E.; Bart, Suzanne C. [Department of Chemistry, Purdue University, West Lafayette, IN (United States)

    2016-06-15

    The generation of uranium(III) alkyls supported by hydrotris(pyrazolyl)borate (Tp) and pentamethylcyclopentadienyl (Cp*) ligands is reported. Mixed ancillary ligand frameworks were synthesized by treating TpUI{sub 2}(THF){sub 3} (1) and Cp*UI{sub 2}(THF){sub 3} with potassium hydrotris(pyrazolyl)borate salts. Addition of one equivalent of potassium hydrotris(3,5-dimethylpyrazolyl)borate (Tp*) generated TpTp*UI (2), while treatment of Cp*UI{sub 2}(THF){sub 3} with either KTp or KTp* resulted in the respective formation of Cp*TpUI(THF) (3) or Cp*Tp*UI(THF) (4). Alkylation of 2 with KCH{sub 2}Ph or NaCH{sub 2}SiMe{sub 3} furnished TpTp*UCH{sub 2}Ph (2-CH{sub 2}Ph) or TpTp*UCH{sub 2}SiMe{sub 3} (2-CH{sub 2}SiMe{sub 3}). Similarly, treatment of 3 with NaCH{sub 2}SiMe{sub 3} formed Cp*TpUCH{sub 2}SiMe{sub 3} (3-CH{sub 2}SiMe{sub 3}), whereas treatment of 4 with KCH{sub 2}Ph generated Cp*Tp*UCH{sub 2}Ph (4-CH{sub 2}Ph). All compounds were characterized by multinuclear NMR, IR, and electronic absorption spectroscopy. Compounds 2-CH{sub 2}Ph, 3, and 3-CH{sub 2}SiMe{sub 3} were structurally characterized using X-ray crystallography as well. (copyright 2016 WILEY-VCH Verlag GmbH and Co. KGaA, Weinheim)

  3. Multicomponent Synthesis of Isoindolinone Frameworks via RhIII -Catalysed in situ Directing Group-Assisted Tandem Oxidative Olefination/Michael Addition.

    Science.gov (United States)

    Wang, Liang; Liu, Xi; Liu, Jian-Biao; Shen, Jun; Chen, Qun; He, Ming-Yang

    2018-04-04

    A Rh III -catalysed three-component synthesis of isoindolinone frameworks via direct assembly of benzoyl chlorides, o-aminophenols and activated alkenes has been developed. The process involves in situ generation of o-aminophenol (OAP)-based bidentate directing group (DG), Rh III -catalysed tandem ortho C-H olefination and subsequent cyclization via aza-Michael addition. This protocol exhibits good chemoselectivity and functional group tolerance. Computational studies showed that the presence of hydroxyl group on the N-aryl ring could enhance the chemoselectivity of the reaction. © 2018 Wiley-VCH Verlag GmbH & Co. KGaA, Weinheim.

  4. Modeling ecological and economic systems with STELLA : Part III

    NARCIS (Netherlands)

    Costanza, Robert; Voinov, Alexey

    2001-01-01

    This special issue contains a group of eight modeling studies covering a range of ecological and economic systems and problems. The models were all developed using Stella®, an icon-based software package specifically designed for dynamic systems modeling. Models included in the special issue were

  5. Spectroscopic investigations on the complexation of Cm(III) and Eu(III) with organic model ligands and their binding mode in human urine (in vitro)

    International Nuclear Information System (INIS)

    Heller, Anne

    2011-01-01

    In case of incorporation, trivalent actinides (An(III)) and lanthanides (Ln(III)) pose a serious health risk to humans. An(III) are artificial, highly radioactive elements which are mainly produced during the nuclear fuel cycle in nuclear power plants. Via hazardous accidents or nonprofessional storage of radioactive waste, they can be released in the environment and enter the human food chain. In contrast, Ln(III) are nonradioactive, naturally occurring elements with multiple applications in technique and medicine. Consequently it is possible that humans get in contact and incorporate both, An(III) and Ln(III). Therefore, it is of particular importance to elucidate the behaviour of these elements in the human body. While macroscopic processes such as distribution, accumulation and excretion are studied quite well, knowledge about the chemical binding form (speciation) of An(III) and Ln(III) in various body fluids is still sparse. In the present work, for the first time, the speciation of Cm(III) and Eu(III) in natural human urine (in vitro) has been investigated spectroscopically and the formed complex identified. For this purpose, also basic investigations on the complex formation of Cm(III) and Eu(III) in synthetic model urine as well as with the urinary relevant, organic model ligands urea, alanine, phenylalanine, threonine and citrate have been performed and the previously unknown complex stability constants determined. Finally, all experimental results were compared to literature data and predictions calculated by thermodynamic modelling. Since both, Cm(III) and Eu(III), exhibit unique luminescence properties, particularly the suitability of time-resolved laser-induced fluorescence spectroscopy (TRLFS) could be demonstrated as a method to investigate these metal ions in untreated, complex biofluids. The results of this work provide new scientific findings on the biochemical reactions of An(III) and Ln(III) in human body fluids on a molecular scale and

  6. THE UTILIZATION OF Fe(III WASTE OF ETCHING INDUSTRY AS QUALITY ENHANCHEMENT MATERIAL IN CERAMIC ROOFTILE SYNTHESIS

    Directory of Open Access Journals (Sweden)

    Eva Vaulina Yulistia Delsy

    2015-11-01

    Full Text Available Waste is produced from various industrial activities. FeCl3 used in this study as an addition to the material quality in synthesis of ceramic rooftile from Kalijaran village clay, Purbalingga. Etching industrial waste FeCl3 contacted with clay. Waste being varied waste as diluted and undiluted while clay grain size varied as 60, 80, 100, 140, and 230 mesh. Both clay and waste are contacted at 30-100 minutes. The results showed that the optimum of time and grain size variation is clay with 80 mesh grain size within 70 minutes. While physical properties of the rooftile contained Fe meet all ISO standards and are known to tile, the best quality is to use clay that has been in contact with the waste that is created 1000 times dilution. The stripping test of Fe (III by rain water and sea water showed that the average rate of Fe-striped of the tile body that is made with soaked with diluted waste are 0.068 ppm/day and 0.055 ppm/day while for tile bodies soaked with waste is not diluted are 0.0722 ppm/day and 0.0560 ppm/day.

  7. Synthesis and Characterization of Chloridobis(dimethylglyoximato4-(2-ferrocenylvinylpyridinecobalt(III: A New Heterobinuclear Cobaloxime

    Directory of Open Access Journals (Sweden)

    Sebastián Pizarro

    2016-01-01

    Full Text Available The synthesis of a new heterobinuclear cobaloxime with 4-(2-ferrocenylvinylpyridine, fcvpy, is reported. The complex [CoCl(dmgH2(fcvpy], where dmgH2 is dimethylglyoxime and dmgH is dimethylglyoximato, has been characterized by 1H-NMR, UV-Vis, cyclic voltammetry, and elemental analysis. The cyclic voltammogram of this complex shows a fc/fc+ reversible wave at +0.58 V versus Ag/AgCl, one irreversible wave, Epc = −0.54 V versus Ag/AgCl, assigned to the reduction of Co(III to Co(II, and two quasireversible processes at −1.02 V and −1.10 V versus Ag/AgCl associated with the reduction of Co(II. The complex showed ferrocene-ligand charge transfer bands at 334 nm and 505 nm. TDDFT/B3LYP/6-31G(d calculations support this assignation.

  8. Modeling and Synthesis Support for the North American Carbon Program

    Science.gov (United States)

    Baskaran, L.; Cook, R. B.; Thornton, P. E.; Post, W. M.; Wilson, B. E.; Dadi, U.

    2007-12-01

    The Modeling and Synthesis Thematic Data Center (MAST-DC) supports the North American Carbon Program by providing data products and data management services needed for modeling and synthesis activities. The overall objective of MAST-DC is to provide advanced data management support to NACP investigators doing modeling and synthesis, thereby freeing those investigators from having to perform data management functions. MAST-DC has compiled a number of data products for North America, including sub-pixel land-water content, daily meteorological data, and soil, land cover, and elevation data. In addition, we have developed an internet-based WebGIS system that enables users to browse, query, display, subset, and download spatial data using a standard web browser. For the mid-continent intensive, MAST-DC is working with a group of data assimilation modelers to generate a consistent set of meteorological data to drive bottom-up models.

  9. The evolution of the protein synthesis system. I - A model of a primitive protein synthesis system

    Science.gov (United States)

    Mizutani, H.; Ponnamperuma, C.

    1977-01-01

    A model is developed to describe the evolution of the protein synthesis system. The model is comprised of two independent autocatalytic systems, one including one gene (A-gene) and two activated amino acid polymerases (O and A-polymerases), and the other including the addition of another gene (N-gene) and a nucleotide polymerase. Simulation results have suggested that even a small enzymic activity and polymerase specificity could lead the system to the most accurate protein synthesis, as far as permitted by transitions to systems with higher accuracy.

  10. Rh(III)-Catalyzed Synthesis of N-Unprotected Indoles from Imidamides and Diazo Ketoesters via C-H Activation and C-C/C-N Bond Cleavage.

    Science.gov (United States)

    Qi, Zisong; Yu, Songjie; Li, Xingwei

    2016-02-19

    The synthesis of N-unprotected indoles has been realized via Rh(III)-catalyzed C-H activation/annulation of imidamides with α-diazo β-ketoesters. The reaction occurs with the release of an amide coproduct, which originates from both the imidamide and the diazo as a result of C═N cleavage of the imidamide and C-C(acyl) cleavage of the diazo. A rhodacyclic intermediate has been isolated and a plausible mechanism has been proposed.

  11. Synthesis and characterization of iron (II and III) phosphates by X-ray diffraction and Scanning Electron Microscopy of high vacuum

    International Nuclear Information System (INIS)

    Diaz F, J.C.; Solis M, L.; Garcia R, G.; Romero G, E.T.

    2002-01-01

    The XRD and Sem techniques for determining the mineralogical and structural composition of iron II and III phosphates have been used. The mineralogical and structural composition of the materials revealed that they are the ferrous phosphate and the ferric phosphate. The contribution of the synthesis and characterization of these phosphates is that they can be used as components in the geological barriers capable to avoiding the dispersion from the hazardous radioactive materials to the environment. (Author)

  12. Stereoselective synthesis of 1,3-disubstituted isoindolines via Rh(III)-catalyzed tandem oxidative olefination-cyclization of 4-aryl cyclic sulfamidates.

    Science.gov (United States)

    Son, Se-Mi; Seo, Yeon Ji; Lee, Hyeon-Kyu

    2016-03-21

    Rh(III)-catalyzed tandem ortho C-H olefination of cyclic 4-aryl sulfamidates (1) and subsequent intramolecular cyclization are described. This reaction serves as a method for the direct and stereoselective synthesis of 1,3-disubstituted isoindolines (3) starting with enantiomerically enriched 4-aryl cyclic sulfamidates. In this process, the configurational integrity of the stereogenic center in the starting cyclic sulfamidate is completely retained. In addition, the process generates trans-1,3-disubstituted isoindolines exclusively.

  13. Transferable tight-binding model for strained group IV and III-V materials and heterostructures

    Science.gov (United States)

    Tan, Yaohua; Povolotskyi, Michael; Kubis, Tillmann; Boykin, Timothy B.; Klimeck, Gerhard

    2016-07-01

    It is critical to capture the effect due to strain and material interface for device level transistor modeling. We introduce a transferable s p3d5s* tight-binding model with nearest-neighbor interactions for arbitrarily strained group IV and III-V materials. The tight-binding model is parametrized with respect to hybrid functional (HSE06) calculations for varieties of strained systems. The tight-binding calculations of ultrasmall superlattices formed by group IV and group III-V materials show good agreement with the corresponding HSE06 calculations. The application of the tight-binding model to superlattices demonstrates that the transferable tight-binding model with nearest-neighbor interactions can be obtained for group IV and III-V materials.

  14. Synthesis, molecular modeling and biological evaluation of PSB as targeted antibiotics.

    Science.gov (United States)

    Cheng, Kui; Zheng, Qing-Zhong; Hou, Jin; Zhou, Yang; Liu, Chang-Hong; Zhao, Jing; Zhu, Hai-Liang

    2010-04-01

    We described here the design, synthesis, molecular modeling, and biological evaluation of a series of peptide and Schiff bases (PSB) small molecules, inhibitors of Escherichia coli beta-Ketoacyl-acyl carrier protein synthase III (ecKAS III). The initial lead compound was reported by us previously, we continued to carry out structure-activity relationship studies and optimize the lead structure to potent inhibitors in this research. The results demonstrated that both N-(2-(3,5-dichloro-2-hydroxybenzylideneamino)propyl)-2-hydroxybenzamide (1f) and 2-hydroxy-N-(2-(2-hydroxy-5-iodobenzylideneamino)propyl)-4-methylbenzamide (3e) posses good ecKAS III inhibitory activity and well binding affinities by bonding Gly152/Gly209 of ecKAS III and fit into the mouth of the substrate tunnel, and can be as potential antibiotics agent, displaying minimal inhibitory concentration values in the range 0.20-3.13microg/mL and 0.39-3.13microg/mL against various bacteria. Copyright 2010 Elsevier Ltd. All rights reserved.

  15. Kinetic modeling of antimony(III) oxidation and sorption in soils.

    Science.gov (United States)

    Cai, Yongbing; Mi, Yuting; Zhang, Hua

    2016-10-05

    Kinetic batch and saturated column experiments were performed to study the oxidation, adsorption and transport of Sb(III) in two soils with contrasting properties. Kinetic and column experiment results clearly demonstrated the extensive oxidation of Sb(III) in soils, and this can in return influence the adsorption and transport of Sb. Both sorption capacity and kinetic oxidation rate were much higher in calcareous Huanjiang soil than in acid red Yingtan soil. The results indicate that soil serve as a catalyst in promoting oxidation of Sb(III) even under anaerobic conditions. A PHREEQC model with kinetic formulations was developed to simulate the oxidation, sorption and transport of Sb(III) in soils. The model successfully described Sb(III) oxidation and sorption data in kinetic batch experiment. It was less successful in simulating the reactive transport of Sb(III) in soil columns. Additional processes such as colloid facilitated transport need to be quantified and considered in the model. Copyright © 2016 Elsevier B.V. All rights reserved.

  16. Measurement and modeling of advanced coal conversion processes, Volume III

    Energy Technology Data Exchange (ETDEWEB)

    Ghani, M.U.; Hobbs, M.L.; Hamblen, D.G. [and others

    1993-08-01

    A generalized one-dimensional, heterogeneous, steady-state, fixed-bed model for coal gasification and combustion is presented. The model, FBED-1, is a design and analysis tool that can be used to simulate a variety of gasification, devolatilization, and combustion processes. The model considers separate gas and solid temperatures, axially variable solid and gas flow rates, variable bed void fraction, coal drying, devolatilization based on chemical functional group composition, depolymerization, vaporization and crosslinking, oxidation, and gasification of char, and partial equilibrium in the gas phase.

  17. Myocardial repair with long-term and low-dose administration of a nitric oxide synthesis inhibitor. Myofibroblasts, type III collagen and fibronectin

    Directory of Open Access Journals (Sweden)

    Pessanha Mônica Gomes

    1999-01-01

    Full Text Available OBJECTIVE: To study the healing process of the myocardium in hypertensive rats undergoing inhibition of nitric oxide synthesis. METHODS: Two groups of animals were studied: one received L-NAME, 12mg/kg/day, and the other was a control group. The presence of type III collagen, fibronectin, and alpha-smooth muscle actin-positive cells was assessed by immunohistochemistry. RESULTS: Fibronectin was seen in both early and late lesions, while type III collagen was seen mainly in areas of incomplete healing, situated among myocytes and around the intramyocardial branches of the coronary arteries. Areas representing early and late lesions showed a population of spindle-shaped cells. Immunohistochemistry showed that these cells were positive for alpha-smooth muscle actin. CONCLUSION: In the myocardium of hypertensive rats, the alpha-smooth muscle actin-positive cells are related to the accumulation of type III collagen and fibronectin in the areas of myocardial damage.

  18. Gallium(III)-Containing, Sandwich-Type Heteropolytungstates: Synthesis, Solution Characterization, and Hydrolytic Studies toward Phosphoester and Phosphoanhydride Bond Cleavage.

    Science.gov (United States)

    Kandasamy, Balamurugan; Vanhaecht, Stef; Nkala, Fiona Marylyn; Beelen, Tessa; Bassil, Bassem S; Parac-Vogt, Tatjana N; Kortz, Ulrich

    2016-09-19

    The gallium(III)-containing heteropolytungstates [Ga4(H2O)10(β-XW9O33)2](6-) (X = As(III), 1; Sb(III), 2) were synthesized in aqueous acidic medium by reaction of Ga(3+) ions with the trilacunary, lone-pair-containing [XW9O33](9-). Polyanions 1 and 2 are isostructural and crystallized as the hydrated sodium salts Na6[Ga4(H2O)10(β-AsW9O33)2]·28H2O (Na-1) and Na6[Ga4(H2O)10(β-SbW9O33)2]·30H2O (Na-2) in the monoclinic space group P21/c, with unit cell parameters a = 16.0218(12) Å, b = 15.2044(10) Å, c = 20.0821(12) Å, and β = 95.82(0)°, as well as a = 16.0912(5) Å, b = 15.2178(5) Å, c = 20.1047(5) Å, and β = 96.2(0)°, respectively. The corresponding tellurium(IV) derivative [Ga4(H2O)10(β-TeW9O33)2](4-) (3) was also prepared, by direct reaction of sodium tungstate, tellurium(IV) oxide, and gallium nitrate. Polyanion 3 crystallized as the mixed rubidium/sodium salt Rb2Na2[Ga4(H2O)10(β-TeW9O33)2]·28H2O (RbNa-3) in the triclinic space group P1̅ with unit cell parameters a = 12.5629(15) Å, b = 13.2208(18) Å, c = 15.474(2) Å, α = 80.52(1)°, β = 84.37(1)°, and γ = 65.83(1)°. All polyanions 1-3 were characterized in the solid state by single-crystal XRD, FT-IR, TGA, and elemental analysis, and polyanion 2 was also characterized in solution by (183)W NMR and UV-vis spectroscopy. Polyanion 2 was used as a homogeneous catalyst toward adenosine triphosphate (ATP) and the DNA model substrate 4-nitrophenylphosphate, monitored by (1)H and (31)P NMR spectroscopy. The encapsulated gallium(III) centers in 2 promote the Lewis acidic synergistic activation of the hydrolysis of ATP and DNA model substrates at a higher rate in near-physiological conditions. A strong interaction of 2 with the P-O bond of ATP was evidenced by changes in chemical shift values and line broadening of the (31)P nucleus in ATP upon addition of the polyanion.

  19. Synthesis and characterization of polymorphs of photoluminescent Eu(III)-(2,5-furandicarboxylic acid, oxalic acid) MOFs

    International Nuclear Information System (INIS)

    Shi, Fa-Nian; Ananias, Duarte; Yang, Ting-Hai; Rocha, João

    2013-01-01

    A novel metal organic framework (MOF) formulated as [Eu(H 2 O) 2 (fdc)(ox) 0.5 ·(H 2 O)] n (1, fdc 2− =2,5-furandicarboxylate, ox 2− =oxalate), was hydrothermally synthesized via in situ ox 2− generation from the partial decomposition of the fdc 2− ligand. This material crystallizes in the monoclinic space group C2/c, unit cell parameters of 1: a=16.7570(10), b=10.5708(7), c=13.5348(14) Å, β=116.917(2)° (Z=8), and exhibits a three-dimensional (3D)-porous framework, with guest water molecules residing in the channel linking all other ligands (H 2 O, ox 2− and fdc 2− ) via hydrogen bonding interactions. Compound 2 is a polymorph of 1 crystallizing in monoclinic P21/c space group. The photoluminescence properties of 1 and 2 were studied at room temperature. The spectra show the typical Eu 3+ red emission and the differences observed reflects the slightly different structures of these polymorphs. - Graphical abstract: Exploring metal organic framework polymorphism in the system Eu(H 2 O) 2 (fdc)(ox) 0.5 ·(H 2 O)] n (fdc 2− =2,5-furandicarboxylate, ox 2− =oxalate) for tuning light emission. Display Omitted - Highlights: • Synthesis of Eu(III)-(2,5-furandicarboxylic acid, oxalic acid) MOF polymorphs. • Detailed single-crystal study of polymorphs including hydrogen-bonding networks. • Photoluminescence spectroscopy show subtle differences light emission properties

  20. Arecibo pulsar survey using ALFA. III. Precursor survey and population synthesis

    Energy Technology Data Exchange (ETDEWEB)

    Swiggum, J. K.; Lorimer, D. R.; McLaughlin, M. A.; Bates, S. D.; Senty, T. R. [Department of Physics and Astronomy, West Virginia University, Morgantown, WV 26506 (United States); Champion, D. J.; Lazarus, P. [Max-Planck-Institut für Radioastronomie, D-53121 Bonn (Germany); Ransom, S. M. [NRAO, Charlottesville, VA 22903 (United States); Brazier, A.; Chatterjee, S.; Cordes, J. M. [Astronomy Department, Cornell University, Ithaca, NY 14853 (United States); Hessels, J. W. T. [ASTRON, Netherlands Institute for Radio Astronomy, Postbus 2, 7990 AA, Dwingeloo (Netherlands); Nice, D. J. [Department of Physics, Lafayette College, Easton, PA 18042 (United States); Ellis, J.; Allen, B. [Physics Department, University of Wisconsin-Milwaukee, Milwaukee WI 53211 (United States); Bhat, N. D. R. [Center for Astrophysics and Supercomputing, Swinburne University, Hawthorn, Victoria 3122 (Australia); Bogdanov, S.; Camilo, F. [Columbia Astrophysics Laboratory, Columbia University, New York, NY 10027 (United States); Crawford, F. [Department of Physics and Astronomy, Franklin and Marshall College, Lancaster, PA 17604-3003 (United States); Deneva, J. S. [Arecibo Observatory, HC3 Box 53995, Arecibo, PR 00612 (United States); and others

    2014-06-01

    The Pulsar Arecibo L-band Feed Array (PALFA) Survey uses the ALFA 7-beam receiver to search both inner and outer Galactic sectors visible from Arecibo (32° ≲ ℓ ≲ 77° and 168° ≲ ℓ ≲ 214°) close to the Galactic plane (|b| ≲ 5°) for pulsars. The PALFA survey is sensitive to sources fainter and more distant than have previously been seen because of Arecibo's unrivaled sensitivity. In this paper we detail a precursor survey of this region with PALFA, which observed a subset of the full region (slightly more restrictive in ℓ and |b| ≲ 1°) and detected 45 pulsars. Detections included 1 known millisecond pulsar and 11 previously unknown, long-period pulsars. In the surveyed part of the sky that overlaps with the Parkes Multibeam Pulsar Survey (36° ≲ ℓ ≲ 50°), PALFA is probing deeper than the Parkes survey, with four discoveries in this region. For both Galactic millisecond and normal pulsar populations, we compare the survey's detections with simulations to model these populations and, in particular, to estimate the number of observable pulsars in the Galaxy. We place 95% confidence intervals of 82,000 to 143,000 on the number of detectable normal pulsars and 9000 to 100,000 on the number of detectable millisecond pulsars in the Galactic disk. These are consistent with previous estimates. Given the most likely population size in each case (107,000 and 15,000 for normal and millisecond pulsars, respectively), we extend survey detection simulations to predict that, when complete, the full PALFA survey should have detected 1000{sub −230}{sup +330} normal pulsars and 30{sub −20}{sup +200} millisecond pulsars. Identical estimation techniques predict that 490{sub −115}{sup +160} normal pulsars and 12{sub −5}{sup +70} millisecond pulsars would be detected by the beginning of 2014; at the time, the PALFA survey had detected 283 normal pulsars and 31 millisecond pulsars, respectively. We attribute the deficiency in normal pulsar

  1. Improving Hybrid III injury assessment in steering wheel rim to chest impacts using responses from finite element Hybrid III and human body model.

    Science.gov (United States)

    Holmqvist, Kristian; Davidsson, Johan; Mendoza-Vazquez, Manuel; Rundberget, Peter; Svensson, Mats Y; Thorn, Stefan; Törnvall, Fredrik

    2014-01-01

    The main aim of this study was to improve the quality of injury risk assessments in steering wheel rim to chest impacts when using the Hybrid III crash test dummy in frontal heavy goods vehicle (HGV) collision tests. Correction factors for chest injury criteria were calculated as the model chest injury parameter ratios between finite element (FE) Hybrid III, evaluated in relevant load cases, and the Total Human Model for Safety (THUMS). This is proposed to be used to compensate Hybrid III measurements in crash tests where steering wheel rim to chest impacts occur. The study was conducted in an FE environment using an FE-Hybrid III model and the THUMS. Two impactor shapes were used, a circular hub and a long, thin horizontal bar. Chest impacts at velocities ranging from 3.0 to 6.0 m/s were simulated at 3 impact height levels. A ratio between FE-Hybrid III and THUMS chest injury parameters, maximum chest compression C max, and maximum viscous criterion VC max, were calculated for the different chest impact conditions to form a set of correction factors. The definition of the correction factor is based on the assumption that the response from a circular hub impact to the middle of the chest is well characterized and that injury risk measures are independent of impact height. The current limits for these chest injury criteria were used as a basis to develop correction factors that compensate for the limitations in biofidelity of the Hybrid III in steering wheel rim to chest impacts. The hub and bar impactors produced considerably higher C max and VC max responses in the THUMS compared to the FE-Hybrid III. The correction factor for the responses of the FE-Hybrid III showed that the criteria responses for the bar impactor were consistently overestimated. Ratios based on Hybrid III and THUMS responses provided correction factors for the Hybrid III responses ranging from 0.84 to 0.93. These factors can be used to estimate C max and VC max values when the Hybrid III is

  2. Synthesis and luminescence spectroscopy of YNbO4 doped with Eu(III

    Directory of Open Access Journals (Sweden)

    A.M.G. Massabni

    1998-10-01

    Full Text Available The solid compound YNbO4:Eu3+ was synthesized by an usual solid state reaction and a non-conventional method of thermal decomposition of precursors. X-ray diffraction data of the monoclinic YNbO4 were used to identify the crystalline M-fergusonite phase. The symmetry of the luminescent Eu3+ site is very close to the D2 point symmetry. Spectroscopic quantities, namely, the 5D0-7F0/5D0-7F2 intensity ratio, the 5D0-7F1 transition splitting (DE0-1 and the intensity parameters Wl (l = 2, 4 were obtained from the emission spectrum at 77 K. In this sequence their values are 4.0 10-3, 103 cm-1, 18.0 10-20 cm2 and 3.2 10-20 cm2. Theoretical predictions are discussed in terms of the simple overlap model (SOM. The yttrium niobate structural data were taken as basis to obtain the spherical coordinates of the ligand oxygen atoms. The Eu-O distances being corrected in the frame of rare earth niobate series vs. atomic number. Their predicted values are 3.9 10-3, 85 cm-1, 14.9 10-20 cm2 and 3.0 10-20 cm2, assuming 0.9 as the effective charge of the ligand ions and their polarizabilities relative to the metal-ligand (M-L distance as follows [R(Å/ a(Å3]: 2.443/0.6, 2.427/1.2, 2.370/2.3, 2.349/3.5.

  3. Computer - based modeling in extract sciences research -III ...

    African Journals Online (AJOL)

    Molecular modeling techniques have been of great applicability in the study of the biological sciences and other exact science fields like agriculture, mathematics, computer science and the like. In this write up, a list of computer programs for predicting, for instance, the structure of proteins has been provided. Discussions on ...

  4. Model validation studies of solar systems, Phase III. Final report

    Energy Technology Data Exchange (ETDEWEB)

    Lantz, L.J.; Winn, C.B.

    1978-12-01

    Results obtained from a validation study of the TRNSYS, SIMSHAC, and SOLCOST solar system simulation and design are presented. Also included are comparisons between the FCHART and SOLCOST solar system design programs and some changes that were made to the SOLCOST program. Finally, results obtained from the analysis of several solar radiation models are presented. Separate abstracts were prepared for ten papers.

  5. Modeling of alkynes: synthesis and theoretical properties

    Directory of Open Access Journals (Sweden)

    Renato Rosseto

    2003-06-01

    Full Text Available In this paper we present the synthesis and simulation of alkynes derivatives. Semiempirical calculations were carried out for the ground and first excited states, including the spectroscopic properties of the absorption and emission (fluorescence and phosphorescence spectra by INDO/S-CI and DNdM-INDO/S-CI methods with geometries fully optimized by PM3/CI. The fact that the theoretical spectra are in accord with the experimental absorption spectra gives us a new possible approach on how structure modifications could affect the non-linear optical properties of alkynes.

  6. Asymmetric Gepner models III. B-L lifting

    Energy Technology Data Exchange (ETDEWEB)

    Gato-Rivera, B. [NIKHEF Theory Group, Kruislaan 409, 1098 SJ Amsterdam (Netherlands); Instituto de Fisica Fundamental, CSIC, Serrano 123, Madrid 28006 (Spain); Schellekens, A.N., E-mail: t58@nikhef.n [NIKHEF Theory Group, Kruislaan 409, 1098 SJ Amsterdam (Netherlands); Instituto de Fisica Fundamental, CSIC, Serrano 123, Madrid 28006 (Spain); IMAPP, Radboud Universiteit, Nijmegen (Netherlands)

    2011-06-21

    In the same spirit as heterotic weight lifting, B-L lifting is a way of replacing the superfluous and ubiquitous U(1){sub B-L} with something else with the same modular properties, but different conformal weights and ground state dimensions. This method works in principle for all variants of (2,2) constructions, such as orbifolds, Calabi-Yau manifolds, free bosons and fermions and Gepner models, since it only modifies the universal SO(10)xE{sub 8} part of the CFT. However, it can only yield chiral spectra if the 'internal' sector of the theory provides a simple current of order 5. Here we apply this new method to Gepner models. Including exceptional invariants, 86 of them have the required order 5 simple current, and 69 of these yield chiral spectra. Three family spectra occur abundantly.

  7. Carbon dioxide stripping in aquaculture -- part III: model verification

    Science.gov (United States)

    Colt, John; Watten, Barnaby; Pfeiffer, Tim

    2012-01-01

    Based on conventional mass transfer models developed for oxygen, the use of the non-linear ASCE method, 2-point method, and one parameter linear-regression method were evaluated for carbon dioxide stripping data. For values of KLaCO2 < approximately 1.5/h, the 2-point or ASCE method are a good fit to experimental data, but the fit breaks down at higher values of KLaCO2. How to correct KLaCO2 for gas phase enrichment remains to be determined. The one-parameter linear regression model was used to vary the C*CO2 over the test, but it did not result in a better fit to the experimental data when compared to the ASCE or fixed C*CO2 assumptions.

  8. Adiabatic analysis of collisions. III. Remarks on the spin model

    International Nuclear Information System (INIS)

    Fano, U.

    1979-01-01

    Analysis of a spin-rotation model illustrates how transitions between adiabatic channel states stem from the second, rather than from the first, rate of change of these states, provided that appropriate identification of channels and scaling of the independent variable are used. These remarks, like the earlier development of a post-adiabatic approach, aim at elucidating the surprising success of approximate separation of variables in the treatment of complex mechanical systems

  9. Statistical model of a gas diffusion electrode. III. Photomicrograph study

    Energy Technology Data Exchange (ETDEWEB)

    Winsel, A W

    1965-12-01

    A linear section through a gas diffusion electrode produces a certain distribution function of sinews with the pores. From this distribution function some qualities of the pore structure are derived, and an automatic device to determine the distribution function is described. With a statistical model of a gas diffusion electrode the behavior of a DSK electrode is discussed and compared with earlier measurements of the flow resistance of this material.

  10. Manganese-incorporated iron(III) oxide–graphene magnetic nanocomposite: synthesis, characterization, and application for the arsenic(III)-sorption from aqueous solution

    International Nuclear Information System (INIS)

    Nandi, Debabrata; Gupta, Kaushik; Ghosh, Arup Kumar; De, Amitabha; Banerjee, Sangam; Ghosh, Uday Chand

    2012-01-01

    High specific surface area of graphene (GR) has gained special scientific attention in developing magnetic GR nanocomposite aiming to apply for the remediation of diverse environmental problems like point-of-use water purification and simultaneous separation of contaminants applying low external magnetic field ( x 2+ Fe 2−x 3+ O 4 2− ) (IMBO)–GR nanocomposite is reported by exfoliating the GR layers. Latest microscopic, spectroscopic, powder X-ray diffraction, BET surface area, and superconducting quantum interference device characterizations showed that the material is a magnetic nanocomposite with high specific surface area (280 m 2 g −1 ) and pore volume (0.3362 cm 3 g −1 ). Use of this composite for the immobilization of carcinogenic As(III) from water at 300 K and pH ∼7.0 showed that the nanocomposite has higher binding efficiency with As(III) than the IMBO owing to its high specific surface area. The composite showed almost complete (>99.9 %) As(III) removal (≤10 μg L −1 ) from water. External magnetic field of 0.3 T efficiently separated the water dispersed composite (0.01 g/10 mL) at room temperature (300 K). Thus, this composite is a promising material which can be used effectively as a potent As(III) immobilizer from the contaminated groundwater (>10 μg L −1 ) to improve drinking water quality.

  11. Synthesis, Characterization and Antibacterial Studies of N-(Benzothiazol-2-yl)-4-chlorobenzenesulphonamide and Its Neodymium(III) and Thallium(III) Complexes.

    Science.gov (United States)

    Obasi, Lawrence Nnamdi; Oruma, Uchechukwu Susan; Al-Swaidan, Ibrahim Abdulrazak; Ramasami, Ponnadurai; Ezeorah, Chigozie Julius; Ochonogor, Alfred Ezinna

    2017-02-22

    N -(Benzothiazol-2-yl)-4-chlorobenzenesulphonamide (NBTCS) was synthesized by condensation reaction of 4-chlorobenzenesulphonyl chloride and 2-aminobenzothiazole in acetone under reflux. Neodymium(III) and thallium(III) complexes of the ligand were also synthesized. Both ligand and metal complexes were characterized using UV-Vis, IR, ¹H- and 13 C-NMR spectroscopies, elemental analysis and molar conductance measurement. IR studies revealed that the ligand is tridentate and coordinates to the metal ions through nitrogen and oxygen atoms of the sulphonamide group and nitrogen atom attached to benzothiazole ring. The neodymium(III) complex displays a coordination number of eight while thallium(III) complex displays a coordination number of six. The ligand and its complexes were screened in vitro for their antibacterial activities against Escherichia coli strains ( E. coli 6 and E. coli 13 ), Proteus species, Staphylococcus aureus and Pseudomonas aeruginosa using the agar well diffusion technique. The synthesized compounds were found to be more active against the microorganisms screened relative to ciprofloxacin, gentamicin and co-trimoxazole.

  12. Synthesis, Characterization and Antibacterial Studies of N-(Benzothiazol-2-yl-4-chlorobenzenesulphonamide and Its Neodymium(III and Thallium(III Complexes

    Directory of Open Access Journals (Sweden)

    Lawrence Nnamdi Obasi

    2017-02-01

    Full Text Available N-(Benzothiazol-2-yl-4-chlorobenzenesulphonamide (NBTCS was synthesized by condensation reaction of 4-chlorobenzenesulphonyl chloride and 2-aminobenzothiazole in acetone under reflux. Neodymium(III and thallium(III complexes of the ligand were also synthesized. Both ligand and metal complexes were characterized using UV-Vis, IR, 1H- and 13C-NMR spectroscopies, elemental analysis and molar conductance measurement. IR studies revealed that the ligand is tridentate and coordinates to the metal ions through nitrogen and oxygen atoms of the sulphonamide group and nitrogen atom attached to benzothiazole ring. The neodymium(III complex displays a coordination number of eight while thallium(III complex displays a coordination number of six. The ligand and its complexes were screened in vitro for their antibacterial activities against Escherichia coli strains (E. coli 6 and E. coli 13, Proteus species, Staphylococcus aureus and Pseudomonas aeruginosa using the agar well diffusion technique. The synthesized compounds were found to be more active against the microorganisms screened relative to ciprofloxacin, gentamicin and co-trimoxazole.

  13. Some five-dimensional Bianchi type-iii string cosmological models in general relativity

    International Nuclear Information System (INIS)

    Samanta, G.C.; Biswal, S.K.; Mohanty, G.; Rameswarpatna, Bhubaneswar

    2011-01-01

    In this paper we have constructed some five-dimensional Bianchi type-III cosmological models in general relativity when source of gravitational field is a massive string. We obtained different classes of solutions by considering different functional forms of metric potentials. It is also observed that one of the models is not physically acceptable and the other models possess big-bang singularity. The physical and kinematical behaviors of the models are discussed

  14. Computer modelling of the chemical speciation of Americium (III) in human body fluids

    International Nuclear Information System (INIS)

    Jiang, Shu-bin; Lei, Jia-rong; Wang, He-yi; Zhong, Zhi-jing; Yang, Yong; Du, Yang

    2008-01-01

    A multi-phase equilibrium model consisted of multi-metal ion and low molecular mass ligands in human body fluid has been constructed to discuss the speciation of Am 3+ in gastric juice, sweat, interstitial fluid, intracellular fluid and urine of human body, respectively. Computer simulations indicated that the major Am(III)P Species were Am 3+ , [Am Cl] 2+ and [AmH 2 PO 4 ] 2+ at pH 4 became dominant with higher pH value when [Am] = 1 x 10 -7 mol/L in gastric juice model and percentage of AmPO 4 increased with [Am]. in sweat system, Am(III) existed with soluble species at pH 4.2∼pH 7.5 when [Am] = 1 x 10 -7 mol/L and Am(III) existed with Am 3+ and [Am OH] 2+ at pH 6.5 when [Am] -10 mol/L or [Am] > 5 x 10 -8 mol/L . With addition of EDTA, the Am(III) existed with soluble [Am EDTA] - whereas the Am(III) existed with insoluble AmPO 4 when [Am] > 1 x 10 -12 mol/L at interstitial fluid. The major Am(III) species was AmPO 4 at pH 7.0 and [Am]=4 x 10 -12 mol/L in intracellular fluid, which implied Am(III) represented strong cell toxicity. The percentage of Am(III) soluble species increased at lower pH hinted that the Am(III), in the form of aerosol, ingested by macrophage, could released into interstitial fluid and bring strong toxicity to skeleton system. The soluble Am(III) species was dominant when pH 4 when pH > 4.5 when [Am] = 1 x 10 -10 Pmol/L in human urine, so it was favorable to excrete Am(III) from kidney by taking acid materials. (author)

  15. Manganese-incorporated iron(III) oxide-graphene magnetic nanocomposite: synthesis, characterization, and application for the arsenic(III)-sorption from aqueous solution

    Energy Technology Data Exchange (ETDEWEB)

    Nandi, Debabrata; Gupta, Kaushik; Ghosh, Arup Kumar [Presidency University, Department of Chemistry and Biochemistry (India); De, Amitabha [Saha Institute of Nuclear Physics, Chemical Science Division (India); Banerjee, Sangam [Saha Institute of Nuclear Physics, Surface Physics Division (India); Ghosh, Uday Chand, E-mail: ucghosh@yahoo.co.in [Presidency University, Department of Chemistry and Biochemistry (India)

    2012-12-15

    High specific surface area of graphene (GR) has gained special scientific attention in developing magnetic GR nanocomposite aiming to apply for the remediation of diverse environmental problems like point-of-use water purification and simultaneous separation of contaminants applying low external magnetic field (<1.0 T) from ground water. Fabrication of magnetic manganese-incorporated iron(III) oxide (Mn{sub x}{sup 2+}Fe{sub 2-x}{sup 3+}O{sub 4}{sup 2-}) (IMBO)-GR nanocomposite is reported by exfoliating the GR layers. Latest microscopic, spectroscopic, powder X-ray diffraction, BET surface area, and superconducting quantum interference device characterizations showed that the material is a magnetic nanocomposite with high specific surface area (280 m{sup 2} g{sup -1}) and pore volume (0.3362 cm{sup 3} g{sup -1}). Use of this composite for the immobilization of carcinogenic As(III) from water at 300 K and pH {approx}7.0 showed that the nanocomposite has higher binding efficiency with As(III) than the IMBO owing to its high specific surface area. The composite showed almost complete (>99.9 %) As(III) removal ({<=}10 {mu}g L{sup -1}) from water. External magnetic field of 0.3 T efficiently separated the water dispersed composite (0.01 g/10 mL) at room temperature (300 K). Thus, this composite is a promising material which can be used effectively as a potent As(III) immobilizer from the contaminated groundwater (>10 {mu}g L{sup -1}) to improve drinking water quality.

  16. Cladding failure model III (CFM III). A simple model for iodine induced stress corrosion cracking of zirconium-lined barrier and standard zircaloy cladding

    International Nuclear Information System (INIS)

    Tasooji, A.; Miller, A.K.

    1984-01-01

    A previously developed unified model (SCCIG*) for predicting iodine induced SCC in standard Zircaloy cladding was modified recently into the ''SCCIG-B'' model which predicts the stress corrosion cracking behaviour of zirconium lined barrier cladding. Several published papers have presented the capability of these models for predicting various observed behaviours related to SCC. A closed form equation, called Cladding Failure Model III (CMFIII), has been derived from the SCCIG-B model. CFMIII takes the form of an explicit equation for the radial crack growth rate dc/dt as a function of hoop strain, crack depth, temperature, and surface iodine concentration in irradiated cladding (both barrier and standard Zircaloy). CMFIII has approximately the same predictive capabilities as the physically based SCCIG and/or SCCIG-B models but is computationally faster and more convenient and can be easily utilized in fuel performance codes for predicting the behaviour of barrier and standard claddings in reactor operations. (author)

  17. Solar Magnetic Carpet III: Coronal Modelling of Synthetic Magnetograms

    Science.gov (United States)

    Meyer, K. A.; Mackay, D. H.; van Ballegooijen, A. A.; Parnell, C. E.

    2013-09-01

    This article is the third in a series working towards the construction of a realistic, evolving, non-linear force-free coronal-field model for the solar magnetic carpet. Here, we present preliminary results of 3D time-dependent simulations of the small-scale coronal field of the magnetic carpet. Four simulations are considered, each with the same evolving photospheric boundary condition: a 48-hour time series of synthetic magnetograms produced from the model of Meyer et al. ( Solar Phys. 272, 29, 2011). Three simulations include a uniform, overlying coronal magnetic field of differing strength, the fourth simulation includes no overlying field. The build-up, storage, and dissipation of magnetic energy within the simulations is studied. In particular, we study their dependence upon the evolution of the photospheric magnetic field and the strength of the overlying coronal field. We also consider where energy is stored and dissipated within the coronal field. The free magnetic energy built up is found to be more than sufficient to power small-scale, transient phenomena such as nanoflares and X-ray bright points, with the bulk of the free energy found to be stored low down, between 0.5 - 0.8 Mm. The energy dissipated is currently found to be too small to account for the heating of the entire quiet-Sun corona. However, the form and location of energy-dissipation regions qualitatively agree with what is observed on small scales on the Sun. Future MHD modelling using the same synthetic magnetograms may lead to a higher energy release.

  18. Thermodynamic model for solution behavior and solid-liquid equilibrium in Na-Al(III)-Fe(III)-Cr(III)-Cl-H2O system at 25°C

    Science.gov (United States)

    André, Laurent; Christov, Christomir; Lassin, Arnault; Azaroual, Mohamed

    2018-03-01

    The knowledge of the thermodynamic behavior of multicomponent aqueous electrolyte systems is of main interest in geo-, and environmental-sciences. The main objective of this study is the development of a high accuracy thermodynamic model for solution behavior, and highly soluble M(III)Cl3(s) (M= Al, Fe, Cr) minerals solubility in Na-Al(III)-Cr(III)-Fe(III)-Cl-H2O system at 25°C. Comprehensive thermodynamic models that accurately predict aluminium, chromium and iron aqueous chemistry and M(III) mineral solubilities as a function of pH, solution composition and concentration are critical for understanding many important geochemical and environmental processes involving these metals (e.g., mineral dissolution/alteration, rock formation, changes in rock permeability and fluid flow, soil formation, mass transport, toxic M(III) remediation). Such a model would also have many industrial applications (e.g., aluminium, chromium and iron production, and their corrosion, solve scaling problems in geothermal energy and oil production). Comparisons of solubility and activity calculations with the experimental data in binary and ternary systems indicate that model predictions are within the uncertainty of the data. Limitations of the model due to data insufficiencies are discussed. The solubility modeling approach, implemented to the Pitzer specific interaction equations is employed. The resulting parameterization was developed for the geochemical Pitzer formalism based PHREEQC database.

  19. Projective limits of state spaces III. Toy-models

    Science.gov (United States)

    Lanéry, Suzanne; Thiemann, Thomas

    2018-01-01

    In this series of papers, we investigate the projective framework initiated by Kijowski (1977) and Okołów (2009, 2014, 2013) [1,2], which describes the states of a quantum theory as projective families of density matrices. A short reading guide to the series can be found in Lanéry (2016). A strategy to implement the dynamics in this formalism was presented in our first paper Lanéry and Thiemann (2017) (see also Lanéry, 2016, section 4), which we now test in two simple toy-models. The first one is a very basic linear model, meant as an illustration of the general procedure, and we will only discuss it at the classical level. In the second one, we reformulate the Schrödinger equation, treated as a classical field theory, within this projective framework, and proceed to its (non-relativistic) second quantization. We are then able to reproduce the physical content of the usual Fock quantization.

  20. Cp*Co(III) Catalyzed Site-Selective C-H Activation of Unsymmetrical O-Acyl Oximes: Synthesis of Multisubstituted Isoquinolines from Terminal and Internal Alkynes.

    Science.gov (United States)

    Sun, Bo; Yoshino, Tatsuhiko; Kanai, Motomu; Matsunaga, Shigeki

    2015-10-26

    The synthesis of isoquinolines by site-selective C-H activation of O-acyl oximes with a Cp*Co(III) catalyst is described. In the presence of this catalyst, the C-H activation of various unsymmetrically substituted O-acyl oximes selectively occurred at the sterically less hindered site, and reactions with terminal as well as internal alkynes afforded the corresponding products in up to 98 % yield. Whereas the reactions catalyzed by the Cp*Co(III) system proceeded with high site selectivity (15:1 to 20:1), use of the corresponding Cp*Rh(III) catalysts led to low selectivities and/or yields when unsymmetrical O-acyl oximes and terminal alkynes were used. Deuterium labeling studies indicate a clear difference in the site selectivity of the C-H activation step under Cp*Co(III) and Cp*Rh(III) catalysis. © 2015 WILEY-VCH Verlag GmbH & Co. KGaA, Weinheim.

  1. Modeling of the adsorptive removal of arsenic(III) using plant biomass: a bioremedial approach

    Science.gov (United States)

    Roy, Palas; Dey, Uttiya; Chattoraj, Soumya; Mukhopadhyay, Debasis; Mondal, Naba Kumar

    2017-06-01

    In the present work, the possibility of using a non-conventional finely ground (250 μm) Azadirachta indica (neem) bark powder [AiBP] has been tested as a low-cost biosorbent for the removal of arsenic(III) from water. The removal of As(III) was studied by performing a series of biosorption experiments (batch and column). The biosorption behavior of As(III) for batch and column operations were examined in the concentration ranges of 50-500 µg L-1 and 500.0-2000.0 µg L-1, respectively. Under optimized batch conditions, the AiBP could remove up to 89.96 % of As(III) in water system. The artificial neural network (ANN) model was developed from batch experimental data sets which provided reasonable predictive performance ( R 2 = 0.961; 0.954) of As(III) biosorption. In batch operation, the initial As(III) concentration had the most significant impact on the biosorption process. For column operation, central composite design (CCD) was applied to investigate the influence on the breakthrough time for optimization of As(III) biosorption process and evaluation of interacting effects of different operating variables. The optimized result of CCD revealed that the AiBP was an effective and economically feasible biosorbent with maximum breakthrough time of 653.9 min, when the independent variables were retained at 2.0 g AiBP dose, 2000.0 µg L-1 initial As(III) concentrations, and 3.0 mL min-1 flow rate, at maximum desirability value of 0.969.

  2. Modelling, synthesis and analysis of biorefinery networks

    DEFF Research Database (Denmark)

    Bertran, Maria-Ona

    for the conversion of biomass into chemicals, fuels and energy, because they have the potential to maximize biomass value while reducing emissions. The design of biorefinery networks is a complex decisionmaking problem that involves the selection of feedstocks, processing technologies, products, geographical...... locations, and operating conditions, among others. Unlike petroleumbased processing networks, biorefineries rely on feedstocks that are nonhomogeneous across geographical areas in terms of their availability, type and properties. For this reason, the performance of biorefinery networks depends...... of reactions to convert available biomassbased feedstocks into desired products, the selection of processing routes and technologies from a large set of alternatives, or the generation of hybrid technologies through process intensification. Systematic process synthesis and design methods have been developed...

  3. Application of flexible multibody modelling for control synthesis in mechatronics

    NARCIS (Netherlands)

    Aarts, Ronald G.K.M.; van Dijk, Johannes; Brouwer, Dannis Michel; Jonker, Jan B.; Samin, J.C.; Fisette, P.

    2011-01-01

    The models used in the conceptual phase of the mechatronic design should not be too complicated, yet they should capture the dominant system behaviour. This includes the computation of natural frequencies and mode shapes in a relevant frequency range. For the control system synthesis the low

  4. Synthesis, structure and photoluminescence of novel lanthanide (Tb(III), Gd(III)) complexes with 6-diphenylamine carbonyl 2-pyridine carboxylate

    International Nuclear Information System (INIS)

    An Baoli; Gong Menglian; Cheah, Kok-Wai; Wong, Wai-Kwok; Zhang Jiming

    2004-01-01

    A novel organic ligand, 6-diphenylamine carbonyl 2-pyridine carboxylic acid (HDPAP), and the corresponding lanthanide complexes, tris(6-diphenylamine carbonyl 2-pyridine carboxylato) terbium(III) (Tb-DPAP) and tris(6-diphenylamine carbonyl 2-pyridine carboxylato) gadolinium(III) (Gd-DPAP) have been designed and synthesized. The crystal structure and photoluminescence of Tb-DPAP and Gd-DPAP have been studied. The results showed that the lanthanide complexes have electroneutral structures, and the solid terbium complex emits characteristic green fluorescence of Tb(III) ions at room temperature while the gadolinium complex emits the DPAP ligand phosphorescence. The lowest triplet level of DPAP ligand was calculated from the phosphorescence spectrum of Gd-DPAP in N,N-dimethyl formamide (DMF) dilute solution determined at 77 K, and the energy transfer mechanisms in the lanthanide complexes were discussed. The lifetimes of the 5 D 4 levels of Tb 3+ ions in the terbium complex were examined using time-resolved spectroscopy, and the values are 0.0153±0.0001 ms for solid Tb(DPAP) 3 ·11.5H 2 O and 0.074±0.007 ms for 2.5x10 -5 mol/l Tb-DPAP ethanol solution

  5. Complexation and molecular modeling studies of europium(III)-gallic acid-amino acid complexes.

    Science.gov (United States)

    Taha, Mohamed; Khan, Imran; Coutinho, João A P

    2016-04-01

    With many metal-based drugs extensively used today in the treatment of cancer, attention has focused on the development of new coordination compounds with antitumor activity with europium(III) complexes recently introduced as novel anticancer drugs. The aim of this work is to design new Eu(III) complexes with gallic acid, an antioxida'nt phenolic compound. Gallic acid was chosen because it shows anticancer activity without harming health cells. As antioxidant, it helps to protect human cells against oxidative damage that implicated in DNA damage, cancer, and accelerated cell aging. In this work, the formation of binary and ternary complexes of Eu(III) with gallic acid, primary ligand, and amino acids alanine, leucine, isoleucine, and tryptophan was studied by glass electrode potentiometry in aqueous solution containing 0.1M NaNO3 at (298.2 ± 0.1) K. Their overall stability constants were evaluated and the concentration distributions of the complex species in solution were calculated. The protonation constants of gallic acid and amino acids were also determined at our experimental conditions and compared with those predicted by using conductor-like screening model for realistic solvation (COSMO-RS) model. The geometries of Eu(III)-gallic acid complexes were characterized by the density functional theory (DFT). The spectroscopic UV-visible and photoluminescence measurements are carried out to confirm the formation of Eu(III)-gallic acid complexes in aqueous solutions. Copyright © 2016 Elsevier Inc. All rights reserved.

  6. General synthesis of (salen)ruthenium(III) complexes via N...N coupling of (salen)ruthenium(VI) nitrides.

    Science.gov (United States)

    Man, Wai-Lun; Kwong, Hoi-Ki; Lam, William W Y; Xiang, Jing; Wong, Tsz-Wing; Lam, Wing-Hong; Wong, Wing-Tak; Peng, Shie-Ming; Lau, Tai-Chu

    2008-07-07

    Reaction of [Ru (VI)(N)(L (1))(MeOH)] (+) (L (1) = N, N'-bis(salicylidene)- o-cyclohexylenediamine dianion) with excess pyridine in CH 3CN produces [Ru (III)(L (1))(py) 2] (+) and N 2. The proposed mechanism involves initial equilibrium formation of [Ru (VI)(N)(L (1))(py)] (+), which undergoes rapid N...N coupling to produce [(py)(L (1))Ru (III) N N-Ru (III)(L (1))(py)] (2+); this is followed by pyridine substituion to give the final product. This ligand-induced N...N coupling of Ru (VI)N is utilized in the preparation of a series of new ruthenium(III) salen complexes, [Ru (III)(L)(X) 2] (+/-) (L = salen ligand; X = H 2O, 1-MeIm, py, Me 2SO, PhNH 2, ( t )BuNH 2, Cl (-) or CN (-)). The structures of [Ru (III)(L (1))(NH 2Ph) 2](PF 6) ( 6), K[Ru (III)(L (1))(CN) 2] ( 9), [Ru (III)(L (2))(NCCH 3) 2][Au (I)(CN) 2] ( 11) (L (2) = N, N'-bis(salicylidene)- o-phenylenediamine dianion) and [N ( n )Bu 4][Ru (III)(L (3))Cl 2] ( 12) (L (3) = N, N'-bis(salicylidene)ethylenediamine dianion) have been determined by X-ray crystallography.

  7. Pyrroloindolone synthesis via a Cp*Co(III)-catalyzed redox-neutral directed C-H alkenylation/annulation sequence.

    Science.gov (United States)

    Ikemoto, Hideya; Yoshino, Tatsuhiko; Sakata, Ken; Matsunaga, Shigeki; Kanai, Motomu

    2014-04-09

    A unique synthetic utility of a Cp*Co(III) catalyst in comparison with related Cp*Rh(III) catalysts is described. A C2-selective indole alkenylation/annulation sequence proceeded smoothly with catalytic amount of a [Cp*Co(III)(C6H6)](PF6)2 complex and KOAc. Intramolecular addition of an alkenyl-Cp*Co species to a carbamoyl moiety gave pyrroloindolones in 58-89% yield in one pot. Clear difference was observed between the catalytic activity of the Cp*Co(III) complex and those of Cp*Rh(III) complexes, highlighting the unique nucleophilic activity of the organocobalt species. The Cp*Co(III) catalysis was also suitable for simple alkenylation process of N-carbamoyl indoles, and broad range of alkynes, including terminal alkynes, were applicable to give C2-alkenylated indoles in 50-99% yield. Mechanistic studies on C-H activation step under Cp*Co(III) catalysis with the aid of an acetate unit as well as evaluation of the difference between organo-Co(III) species and organo-Rh(III) species are also described.

  8. Applicability of WaveWatch-III wave model to fatigue assessment of offshore floating structures

    NARCIS (Netherlands)

    Zou, T.; Kaminski, M.L.

    2016-01-01

    In design and operation of floating offshore structures, one has to avoid fatigue failures caused by action of ocean waves. The aim of this paper is to investigate the applicability of WaveWatch-III wave model to fatigue assessment of offshore floating structures. The applicability was investigated

  9. Group Contribution Based Process Flowsheet Synthesis, Design and Modelling

    DEFF Research Database (Denmark)

    d'Anterroches, Loïc; Gani, Rafiqul

    2004-01-01

    This paper presents a process-group-contribution Method to model. simulate and synthesize a flowsheet. The process-group based representation of a flowsheet together with a process "property" model are presented. The process-group based synthesis method is developed on the basis of the computer...... aided molecular design methods and gives the ability to screen numerous process alternatives without the need to use the rigorous process simulation models. The process "property" model calculates the design targets for the generated flowsheet alternatives while a reverse modelling method (also...... developed) determines the design variables matching the target. A simple illustrative example highlighting the main features of the methodology is also presented....

  10. A Statistical Model for Synthesis of Detailed Facial Geometry

    OpenAIRE

    Golovinskiy, Aleksey; Matusik, Wojciech; Pfister, Hanspeter; Rusinkiewicz, Szymon; Funkhouser, Thomas

    2006-01-01

    Detailed surface geometry contributes greatly to the visual realism of 3D face models. However, acquiring high-resolution face geometry is often tedious and expensive. Consequently, most face models used in games, virtual reality, or computer vision look unrealistically smooth. In this paper, we introduce a new statistical technique for the analysis and synthesis of small three-dimensional facial features, such as wrinkles and pores. We acquire high-resolution face geometry for people across ...

  11. Thermodynamic model for solution behavior and solid-liquid equilibrium in Na-Al(III-Fe(III-Cr(III-Cl-H2O system at 25°C

    Directory of Open Access Journals (Sweden)

    André Laurent

    2018-03-01

    Full Text Available The knowledge of the thermodynamic behavior of multicomponent aqueous electrolyte systems is of main interest in geo-, and environmental-sciences. The main objective of this study is the development of a high accuracy thermodynamic model for solution behavior, and highly soluble M(IIICl3(s (M= Al, Fe, Cr minerals solubility in Na-Al(III-Cr(III-Fe(III-Cl-H2O system at 25°C. Comprehensive thermodynamic models that accurately predict aluminium, chromium and iron aqueous chemistry and M(III mineral solubilities as a function of pH, solution composition and concentration are critical for understanding many important geochemical and environmental processes involving these metals (e.g., mineral dissolution/alteration, rock formation, changes in rock permeability and fluid flow, soil formation, mass transport, toxic M(III remediation. Such a model would also have many industrial applications (e.g., aluminium, chromium and iron production, and their corrosion, solve scaling problems in geothermal energy and oil production. Comparisons of solubility and activity calculations with the experimental data in binary and ternary systems indicate that model predictions are within the uncertainty of the data. Limitations of the model due to data insufficiencies are discussed. The solubility modeling approach, implemented to the Pitzer specific interaction equations is employed. The resulting parameterization was developed for the geochemical Pitzer formalism based PHREEQC database.

  12. Mathematical models applied to the Cr(III) and Cr(VI) breakthrough curves.

    Science.gov (United States)

    Ramirez C, Margarita; Pereira da Silva, Mônica; Ferreira L, Selma G; Vasco E, Oscar

    2007-07-19

    Trivalent and hexavalent chromium continuous biosorption was studied using residual brewer Saccharomyces cerevisiae immobilized in volcanic rock. The columns used in the process had a diameter of 4.5 cm and a length of 140 cm, working at an inlet flow rate of 15 mL/min. Breakthrough curves were used to study the yeast biosorption behavior in the process. The saturation time (ts) was 21 and 45 h for Cr(III) and Cr(VI), respectively, and a breakthrough time (tb) of 4 h for Cr(III) and 5 h for Cr(VI). The uptake capacity of the biosorbent for Cr(III) and Cr(VI) were 48 and 60 mg/g, respectively. Two non-diffusional mathematical models with parameters t0 and sigma were used to adjust the experimental data obtained. Microsoft Excel tools were used for the mathematical solution of the two parameters used.

  13. RF building block modeling: optimization and synthesis

    NARCIS (Netherlands)

    Cheng, W.

    2012-01-01

    For circuit designers it is desirable to have relatively simple RF circuit models that do give decent estimation accuracy and provide sufficient understanding of circuits. Chapter 2 in this thesis shows a general weak nonlinearity model that meets these demands. Using a method that is related to

  14. PETRA. The Forecast Model. Synthesis report

    Energy Technology Data Exchange (ETDEWEB)

    NONE

    1998-09-01

    The aim of the PETRA project was to develop a model that could recreate the main aspects involved in the demand for travel. The attainment of this objective requires that the model system should retain a high degree of detail and be based on disaggregate models. This was both to ensure an accurate representation of the underlying behavioural intentions, and allow analysis of the underlying travel demand and related aspects across a number of dimensions. This has been achieved in all main respects. The model system is capable of close reproduction of the observed behaviour and generally responds as expected to changes, exhibiting consistent and plausible reactions. The dis-aggregation of the forecast population, according to the various criteria, allows the model to clearly illustrates the behavioural differences between different population segments. Thus, it seems reasonable to conclude that PETRA is capable of detailed analyses of the distributional and behavioural effects of policy changes. (au) EFP-94. 20 refs.

  15. Air quality and climate change, Topic 3 of the Model Inter-Comparison Study for Asia Phase III (MICS-Asia III) - Part 1: Overview and model evaluation

    Science.gov (United States)

    Gao, Meng; Han, Zhiwei; Liu, Zirui; Li, Meng; Xin, Jinyuan; Tao, Zhining; Li, Jiawei; Kang, Jeong-Eon; Huang, Kan; Dong, Xinyi; Zhuang, Bingliang; Li, Shu; Ge, Baozhu; Wu, Qizhong; Cheng, Yafang; Wang, Yuesi; Lee, Hyo-Jung; Kim, Cheol-Hee; Fu, Joshua S.; Wang, Tijian; Chin, Mian; Woo, Jung-Hun; Zhang, Qiang; Wang, Zifa; Carmichael, Gregory R.

    2018-04-01

    Topic 3 of the Model Inter-Comparison Study for Asia (MICS-Asia) Phase III examines how online coupled air quality models perform in simulating high aerosol pollution in the North China Plain region during wintertime haze events and evaluates the importance of aerosol radiative and microphysical feedbacks. A comprehensive overview of the MICS-Asia III Topic 3 study design, including descriptions of participating models and model inputs, the experimental designs, and results of model evaluation, are presented. Six modeling groups from China, Korea and the United States submitted results from seven applications of online coupled chemistry-meteorology models. Results are compared to meteorology and air quality measurements, including data from the Campaign on Atmospheric Aerosol Research Network of China (CARE-China) and the Acid Deposition Monitoring Network in East Asia (EANET). The correlation coefficients between the multi-model ensemble mean and the CARE-China observed near-surface air pollutants range from 0.51 to 0.94 (0.51 for ozone and 0.94 for PM2.5) for January 2010. However, large discrepancies exist between simulated aerosol chemical compositions from different models. The coefficient of variation (SD divided by the mean) can reach above 1.3 for sulfate in Beijing and above 1.6 for nitrate and organic aerosols in coastal regions, indicating that these compositions are less consistent from different models. During clean periods, simulated aerosol optical depths (AODs) from different models are similar, but peak values differ during severe haze events, which can be explained by the differences in simulated inorganic aerosol concentrations and the hygroscopic growth efficiency (affected by varied relative humidity). These differences in composition and AOD suggest that future models can be improved by including new heterogeneous or aqueous pathways for sulfate and nitrate formation under hazy conditions, a secondary organic aerosol (SOA) formation chemical

  16. Transferable tight binding model for strained group IV and III-V heterostructures

    Science.gov (United States)

    Tan, Yaohua; Povolotskyi, Micheal; Kubis, Tillmann; Boykin, Timothy; Klimeck, Gerhard

    Modern semiconductor devices have reached critical device dimensions in the range of several nanometers. For reliable prediction of device performance, it is critical to have a numerical efficient model that are transferable to material interfaces. In this work, we present an empirical tight binding (ETB) model with transferable parameters for strained IV and III-V group semiconductors. The ETB model is numerically highly efficient as it make use of an orthogonal sp3d5s* basis set with nearest neighbor inter-atomic interactions. The ETB parameters are generated from HSE06 hybrid functional calculations. Band structures of strained group IV and III-V materials by ETB model are in good agreement with corresponding HSE06 calculations. Furthermore, the ETB model is applied to strained superlattices which consist of group IV and III-V elements. The ETB model turns out to be transferable to nano-scale hetero-structure. The ETB band structures agree with the corresponding HSE06 results in the whole Brillouin zone. The ETB band gaps of superlattices with common cations or common anions have discrepancies within 0.05eV.

  17. Modeling and synthesis of strong ground motion

    Indian Academy of Sciences (India)

    There have been many developments in modeling techniques, and ... damage life and property in a city or region. How- ... quake of 26 January 2001 as a case study. 2. ...... quake derived from a dense strong-motion network; Bull. Seismol.

  18. Synthesis of novel fluorescent probe Tb(III)-7-carboxymethoxy-4-methylcoumarin complex for sensing of DNA

    International Nuclear Information System (INIS)

    Hussein, Belal H.M.; Azab, Hassan A.; Fathalla, Walid; Ali, Sherin A.M.

    2013-01-01

    New fluorescent probe Tb(III) (7-carboxymethoxy-4-methylcoumarin)2(SCN) (C2H5OH)(H2O) was synthesized and characterized by spectroscopy and thermal analysis. The absorption and fluorescence spectra of 7-carboxymethoxy-4-methylcoumarin (CMMC) and Tb(III)–CMMC complex have been measured in different solvents. The interactions of Tb(III)–CMMC complex with calf thymus nucleic acid (CT-DNA) have been investigated using steady state fluorescence measurements. The changes in the fluorescence intensity have been used for the quantitative determination of DNA with LOD of 3.45 ng in methanol–water (9:1, v/v). The association constants of DNA with Tb(III)–CMMC complex was found to be 2.62×1010 M −1 . - Highlights: ► New fluorescent probe Terbium (III)-7-carboxy methoxy-4-methylcoumarin complex has been synthesized and characterized. ► FTIR spectrum of Tb(III)-complex shows a characteristic band for thiocyanate group. ► DNA interaction with Terbium (III)-7-carboxy methoxy-4-methylcoumarin has been studied by fluorescence techniques. ► The change in the fluorescence intensity has been used for the quantitative determination of DNA. ► The result was better than most of the well-known methods including the ethidium bromide method.

  19. Synthesis, Characterization, DNA Interaction, and Antitumor Activities of La (III) Complex with Schiff Base Ligand Derived from Kaempferol and Diethylenetriamine.

    Science.gov (United States)

    Wang, Qin; Huang, Yu; Zhang, Jin-Sheng; Yang, Xin-Bin

    2014-01-01

    A novel La (III) complex, [LaL(H2O)3]NO3 ·3H2O, with Schiff base ligand L derived from kaempferol and diethylenetriamine, has been synthesized and characterized by elemental analysis, IR, UV-visible, (1)H NMR, thermogravimetric analysis, and molar conductance measurements. The fluorescence spectra, circular dichroism spectra, and viscosity measurements and gel electrophoresis experiments indicated that the ligand L and La (III) complex could bind to CT-DNA presumably via intercalative mode and the La (III) complex showed a stronger ability to bind and cleave DNA than the ligand L alone. The binding constants (K b ) were evaluated from fluorescence data and the values ranged from 0.454 to 0.659 × 10(5) L mol(-1) and 1.71 to 17.3 × 10(5) L mol(-1) for the ligand L and La (III) complex, respectively, in the temperature range of 298-310 K. It was also found that the fluorescence quenching mechanism of EB-DNA by ligand L and La (III) complex was a static quenching process. In comparison to free ligand L, La (III) complex exhibited enhanced cytotoxic activities against tested tumor cell lines HL-60 and HepG-2, which may correlate with the enhanced DNA binding and cleaving abilities of the La (III) complex.

  20. Synthesis of novel fluorescent probe Tb(III)-7-carboxymethoxy-4-methylcoumarin complex for sensing of DNA

    Energy Technology Data Exchange (ETDEWEB)

    Hussein, Belal H.M., E-mail: belalhussein102@yahoo.com [Department of Chemistry, Faculty of Science, Suez Canal University, Ismailia (Egypt); Azab, Hassan A. [Department of Chemistry, Faculty of Science, Suez Canal University, Ismailia (Egypt); Fathalla, Walid [Department of Mathematical and Physical Sciences, Faculty of Engineering, Port-Said University, Port-Said (Egypt); Ali, Sherin A.M. [Department of Mathematical and Physical Sciences, Faculty of Engineering, Suez Canal University, Ismailia (Egypt)

    2013-02-15

    New fluorescent probe Tb(III) (7-carboxymethoxy-4-methylcoumarin)2(SCN) (C2H5OH)(H2O) was synthesized and characterized by spectroscopy and thermal analysis. The absorption and fluorescence spectra of 7-carboxymethoxy-4-methylcoumarin (CMMC) and Tb(III)-CMMC complex have been measured in different solvents. The interactions of Tb(III)-CMMC complex with calf thymus nucleic acid (CT-DNA) have been investigated using steady state fluorescence measurements. The changes in the fluorescence intensity have been used for the quantitative determination of DNA with LOD of 3.45 ng in methanol-water (9:1, v/v). The association constants of DNA with Tb(III)-CMMC complex was found to be 2.62 Multiplication-Sign 1010 M{sup -1}. - Highlights: Black-Right-Pointing-Pointer New fluorescent probe Terbium (III)-7-carboxy methoxy-4-methylcoumarin complex has been synthesized and characterized. Black-Right-Pointing-Pointer FTIR spectrum of Tb(III)-complex shows a characteristic band for thiocyanate group. Black-Right-Pointing-Pointer DNA interaction with Terbium (III)-7-carboxy methoxy-4-methylcoumarin has been studied by fluorescence techniques. Black-Right-Pointing-Pointer The change in the fluorescence intensity has been used for the quantitative determination of DNA. Black-Right-Pointing-Pointer The result was better than most of the well-known methods including the ethidium bromide method.

  1. Regulatory activity based risk model identifies survival of stage II and III colorectal carcinoma.

    Science.gov (United States)

    Liu, Gang; Dong, Chuanpeng; Wang, Xing; Hou, Guojun; Zheng, Yu; Xu, Huilin; Zhan, Xiaohui; Liu, Lei

    2017-11-17

    Clinical and pathological indicators are inadequate for prognosis of stage II and III colorectal carcinoma (CRC). In this study, we utilized the activity of regulatory factors, univariate Cox regression and random forest for variable selection and developed a multivariate Cox model to predict the overall survival of Stage II/III colorectal carcinoma in GSE39582 datasets (469 samples). Patients in low-risk group showed a significant longer overall survival and recurrence-free survival time than those in high-risk group. This finding was further validated in five other independent datasets (GSE14333, GSE17536, GSE17537, GSE33113, and GSE37892). Besides, associations between clinicopathological information and risk score were analyzed. A nomogram including risk score was plotted to facilitate the utilization of risk score. The risk score model is also demonstrated to be effective on predicting both overall and recurrence-free survival of chemotherapy received patients. After performing Gene Set Enrichment Analysis (GSEA) between high and low risk groups, we found that several cell-cell interaction KEGG pathways were identified. Funnel plot results showed that there was no publication bias in these datasets. In summary, by utilizing the regulatory activity in stage II and III colorectal carcinoma, the risk score successfully predicts the survival of 1021 stage II/III CRC patients in six independent datasets.

  2. Forecasting craniofacial growth in individuals with class III malocclusion by computational modelling.

    Science.gov (United States)

    Auconi, Pietro; Scazzocchio, Marco; Defraia, Efisio; McNamara, James A; Franchi, Lorenzo

    2014-04-01

    To develop a mathematical model that adequately represented the pattern of craniofacial growth in class III subject consistently, with the goal of using this information to make growth predictions that could be amenable to longitudinal verification and clinical use. A combination of computational techniques (i.e. Fuzzy clustering and Network analysis) was applied to cephalometric data derived from 429 untreated growing female patients with class III malocclusion to visualize craniofacial growth dynamics and correlations. Four age groups of subjects were examined individually: from 7 to 9 years of age, from 10 to 12 years, from 13 to 14 years, and from 15 to 17 years. The connections between pathway components of class III craniofacial growth can be visualized from Network profiles. Fuzzy clustering analysis was able to define further growth patterns and coherences of the traditionally reported dentoskeletal characteristics of this structural imbalance. Craniofacial growth can be visualized as a biological, space-constraint-based optimization process; the prediction of individual growth trajectories depends on the rate of membership to a specific 'winner' cluster, i.e. on a specific individual growth strategy. The reliability of the information thus gained was tested to forecast craniofacial growth of 28 untreated female class III subjects followed longitudinally. The combination of Fuzzy clustering and Network algorithms allowed the development of principles for combining multiple auxological cephalometric features into a joint global model and to predict the individual risk of the facial pattern imbalance during growth.

  3. Simulation model for wind energy storage systems. Volume III. Program descriptions. [SIMWEST CODE

    Energy Technology Data Exchange (ETDEWEB)

    Warren, A.W.; Edsinger, R.W.; Burroughs, J.D.

    1977-08-01

    The effort developed a comprehensive computer program for the modeling of wind energy/storage systems utilizing any combination of five types of storage (pumped hydro, battery, thermal, flywheel and pneumatic). An acronym for the program is SIMWEST (Simulation Model for Wind Energy Storage). The level of detail of SIMWEST is consistent with a role of evaluating the economic feasibility as well as the general performance of wind energy systems. The software package consists of two basic programs and a library of system, environmental, and load components. Volume III, the SIMWEST program description contains program descriptions, flow charts and program listings for the SIMWEST Model Generation Program, the Simulation program, the File Maintenance program and the Printer Plotter program. Volume III generally would not be required by SIMWEST user.

  4. Synthesis, magnetic and spectral studies of lanthanide(III) chloride complexes of hydrazones of isonicotinic acid hydrazide

    International Nuclear Information System (INIS)

    Agarwal, R.K.; Agarwal, Himanshu; Prasad, Ram

    1996-01-01

    The synthesis, magnetic and spectral properties of trivalent lanthanide chlorides with N-isonicotinamidobenzalaldimine (INH-BENZ), N-isonicotinamidoanisalaldimine (INH-ANSL) and N-isonicotinamido-p-dimethylaminobenzalaldimine (INH-PDAB) are described. 13 refs., 2 tabs

  5. Novel Thiazole Derivatives of Medicinal Potential: Synthesis and Modeling

    Directory of Open Access Journals (Sweden)

    Nour E. A. Abdel-Sattar

    2017-01-01

    Full Text Available This paper reports on the synthesis of new thiazole derivatives that could be profitably exploited in medical treatment of tumors. Molecular electronic structures have been modeled within density function theory (DFT framework. Reactivity indices obtained from the frontier orbital energies as well as electrostatic potential energy maps are discussed and correlated with the molecular structure. X-ray crystallographic data of one of the new compounds is measured and used to support and verify the theoretical results.

  6. Sound Synthesis of Objects Swinging through Air Using Physical Models

    Directory of Open Access Journals (Sweden)

    Rod Selfridge

    2017-11-01

    Full Text Available A real-time physically-derived sound synthesis model is presented that replicates the sounds generated as an object swings through the air. Equations obtained from fluid dynamics are used to determine the sounds generated while exposing practical parameters for a user or game engine to vary. Listening tests reveal that for the majority of objects modelled, participants rated the sounds from our model as plausible as actual recordings. The sword sound effect performed worse than others, and it is speculated that one cause may be linked to the difference between expectations of a sound and the actual sound for a given object.

  7. Synthesis and characterization of tris[butyl-(1-methyl-3-phenyl-propyl-dithiocarbamato]-cobalt(III seskvitoluene

    Directory of Open Access Journals (Sweden)

    TIBOR SABO

    2002-02-01

    Full Text Available A new bidentate ligand butyl-(1-methyl-3-phenyl-propyl-dithiocarbamate (bmFpdtc was prepared, as the sodium salt. In the reaction of hexaaminecobalt(III chloride with NabmFpdtc, the corresponding tris[butyl-(1-methyl-3-phenyl-propyl-dithiocarbamato]cobalt(III, [Co(bmFpdtc3] complex was prepared. The complex was characterized by elemental analysis, infrared, electronic absorption, 1H and 13C-NMR spectroscopy.

  8. Synthesis and characterization of tris[butyl-(1-methyl-3-phenyl-propyl)-dithiocarbamato]-cobalt(III) seskvitoluene

    OpenAIRE

    TIBOR SABO; ISMET M. HODZIC; SRECKO R. TRIFUNOVIC; VESNA M. DJINOVIC; GORAN N. KALUDJEROVIC

    2002-01-01

    A new bidentate ligand butyl-(1-methyl-3-phenyl-propyl)-dithiocarbamate (bmFpdtc) was prepared, as the sodium salt. In the reaction of hexaaminecobalt(III) chloride with NabmFpdtc, the corresponding tris[butyl-(1-methyl-3-phenyl-propyl)-dithiocarbamato]cobalt(III), [Co(bmFpdtc)3] complex was prepared. The complex was characterized by elemental analysis, infrared, electronic absorption, 1H and 13C-NMR spectroscopy.

  9. Solution chemistry of Mo(III) and Mo(IV): Thermodynamic foundation for modeling localized corrosion

    International Nuclear Information System (INIS)

    Wang Peiming; Wilson, Leslie L.; Wesolowski, David J.; Rosenqvist, Joergen; Anderko, Andrzej

    2010-01-01

    To investigate the behavior of molybdenum dissolution products in systems that approximate localized corrosion environments, solubility of Mo(III) in equilibrium with solid MoO 2 has been determined at 80 deg. C as a function of solution acidity, chloride concentration and partial pressure of hydrogen. The measurements indicate a strong increase in solubility with acidity and chloride concentration and a weak effect of hydrogen partial pressure. The obtained results have been combined with literature data for systems containing Mo(III), Mo(IV), and Mo(VI) in solutions to develop a comprehensive thermodynamic model of aqueous molybdenum chemistry. The model is based on a previously developed framework for simulating the properties of electrolyte systems ranging from infinite dilution to solid saturation or fused salt limit. To reproduce the measurements, the model assumes the presence of a chloride complex of Mo(III) (i.e., MoCl 2+ ) and hydrolyzed species (MoOH 2+ , Mo(OH) 2 + , and Mo(OH) 3 0 ) in addition to the Mo 3+ ion. The model generally reproduces the experimental data within experimental scattering and provides a tool for predicting the phase behavior and speciation in complex, concentrated aqueous solutions. Thus, it provides a foundation for simulating the behavior of molybdenum species in localized corrosion environments.

  10. A mouse model of mitochondrial complex III dysfunction induced by myxothiazol

    Energy Technology Data Exchange (ETDEWEB)

    Davoudi, Mina [Pediatrics, Department of Clinical Sciences, Lund, Lund University, Lund 22185 (Sweden); Kallijärvi, Jukka; Marjavaara, Sanna [Folkhälsan Research Center, Biomedicum Helsinki, University of Helsinki, 00014 (Finland); Kotarsky, Heike; Hansson, Eva [Pediatrics, Department of Clinical Sciences, Lund, Lund University, Lund 22185 (Sweden); Levéen, Per [Pediatrics, Department of Clinical Sciences, Lund, Lund University, Lund 22185 (Sweden); Folkhälsan Research Center, Biomedicum Helsinki, University of Helsinki, 00014 (Finland); Fellman, Vineta, E-mail: Vineta.Fellman@med.lu.se [Pediatrics, Department of Clinical Sciences, Lund, Lund University, Lund 22185 (Sweden); Folkhälsan Research Center, Biomedicum Helsinki, University of Helsinki, 00014 (Finland); Children’s Hospital, Helsinki University Hospital, University of Helsinki, Helsinki 00029 (Finland)

    2014-04-18

    Highlights: • Reversible chemical inhibition of complex III in wild type mouse. • Myxothiazol causes decreased complex III activity in mouse liver. • The model is useful for therapeutic trials to improve mitochondrial function. - Abstract: Myxothiazol is a respiratory chain complex III (CIII) inhibitor that binds to the ubiquinol oxidation site Qo of CIII. It blocks electron transfer from ubiquinol to cytochrome b and thus inhibits CIII activity. It has been utilized as a tool in studies of respiratory chain function in in vitro and cell culture models. We developed a mouse model of biochemically induced and reversible CIII inhibition using myxothiazol. We administered myxothiazol intraperitoneally at a dose of 0.56 mg/kg to C57Bl/J6 mice every 24 h and assessed CIII activity, histology, lipid content, supercomplex formation, and gene expression in the livers of the mice. A reversible CIII activity decrease to 50% of control value occurred at 2 h post-injection. At 74 h only minor histological changes in the liver were found, supercomplex formation was preserved and no significant changes in the expression of genes indicating hepatotoxicity or inflammation were found. Thus, myxothiazol-induced CIII inhibition can be induced in mice for four days in a row without overt hepatotoxicity or lethality. This model could be utilized in further studies of respiratory chain function and pharmacological approaches to mitochondrial hepatopathies.

  11. A Model Study of the Photochemical Fate of As(III in Paddy-Water

    Directory of Open Access Journals (Sweden)

    Luca Carena

    2017-03-01

    Full Text Available The APEX (Aqueous Photochemistry of Environmentally-occurring Xenobiotics software previously developed by one of us was used to model the photochemistry of As(III in paddy-field water, allowing a comparison with biotic processes. The model included key paddy-water variables, such as the shielding effect of the rice canopy on incident sunlight and its monthly variations, water pH, and the photochemical parameters of the chromophoric dissolved organic matter (CDOM occurring in paddy fields. The half-life times (t1/2 of As(III photooxidation to As(V would be ~20–30 days in May. In contrast, the photochemical oxidation of As(III would be much slower in June and July due to rice-canopy shading of radiation because of plant growth, despite higher sunlight irradiance. At pH < 8 the photooxidation of As(III would mainly be accounted for by reaction with transient species produced by irradiated CDOM (here represented by the excited triplet states 3CDOM*, neglecting the possibly more important reactions with poorly known species such as the phenoxy radicals and, to a lesser extent, with the hydroxyl radicals (HO•. However, the carbonate radicals (CO3•− could be key photooxidants at pH > 8.5 provided that the paddy-water 3CDOM* is sufficiently reactive toward the oxidation of CO32−. In particular, if paddy-water 3CDOM* oxidizes the carbonate anion with a second-order reaction rate constant near (or higher than 106 M−1·s−1, the photooxidation of As(III could be quite fast at pH > 8.5. Such pH conditions can be produced by elevated photosynthetic activity that consumes dissolved CO2.

  12. Synthesis, crystal structure, fluorescent and antioxidation properties of cerium(III) and europium(III) complexes with bis(3-methoxysalicylidene)-3-oxapentane-1,5-diamine

    Energy Technology Data Exchange (ETDEWEB)

    Tang, Xia; Shi, Xinkui; Xu, Yuling; Shen, Kesheng; Mao, Shanshan; Wu, Huilu [School of Chemical and Biological Engineering, Lanzhou Jiaotong University, Gansu (China)

    2017-03-02

    Two aliphatic ether Schiff base lanthanide complexes (Ln = Eu, Ce) with bis(3-methoxysalicylidene)-3-oxapentane-1,5-diamine (Bod), were synthesized and characterized by physicochemical and spectroscopic methods. [Eu(Bod)(NO{sub 3}){sub 3}] (1) is a discrete mononuclear species and [Ce(Bod)(NO{sub 3}){sub 3}DMF]{sub ∞} (2) exhibits an inorganic coordination polymer. In the two complexes, the metal ions both are ten-coordinated and the geometric structure around the Ln{sup III} atom can be described as distorted hexadecahedron. Under excitation at room temperature, the red shift in the fluorescence band of the ligand in the complexes compared with that of the free ligand can be attributed to coordination of the rare earth ions to the ligand. Moreover, the antioxidant activities of the two complexes were investigated. The results demonstrated that the complexes have better scavenging activity than both the ligand and the usual antioxidants on the hydroxyl and superoxide radicals. (copyright 2017 WILEY-VCH Verlag GmbH and Co. KGaA, Weinheim)

  13. Mathematical Model of Synthesis Catalyst with Local Reaction Centers

    Directory of Open Access Journals (Sweden)

    I. V. Derevich

    2017-01-01

    Full Text Available The article considers a catalyst granule with a porous ceramic passive substrate and point active centers on which an exothermic synthesis reaction occurs. A rate of the chemical reaction depends on the temperature according to the Arrhenius law. Heat is removed from the pellet surface in products of synthesis due to heat transfer. In our work we first proposed a model for calculating the steady-state temperature of a catalyst pellet with local reaction centers. Calculation of active centers temperature is based on the idea of self-consistent field (mean-field theory. At first, it is considered that powers of the reaction heat release at the centers are known. On the basis of the found analytical solution, which describes temperature distribution inside the granule, the average temperature of the reaction centers is calculated, which then is inserted in the formula for heat release. The resulting system of transcendental algebraic equations is transformed into a system of ordinary differential equations of relaxation type and solved numerically to achieve a steady-state value. As a practical application, the article considers a Fischer-Tropsch synthesis catalyst granule with active cobalt metallic micro-particles. Cobalt micro-particles are the centers of the exothermic reaction of hydrocarbons macromolecular synthesis. Synthesis occurs as a result of absorption of the components of the synthesis gas on metallic cobalt. The temperature distribution inside the granule for a single local center and reaction centers located on the same granule diameter is found. It was found that there is a critical temperature of reactor exceeding of which leads to significant local overheating of the centers - thermal explosion. The temperature distribution with the local reaction centers is qualitatively different from the granule temperature, calculated in the homogeneous approximation. It is shown that, in contrast to the homogeneous approximation, the

  14. A model of spin crossover in manganese(III) compounds: effects of intra- and intercenter interactions.

    Science.gov (United States)

    Klokishner, Sophia I; Roman, Marianna A; Reu, Oleg S

    2011-11-21

    A microscopic approach to the problem of cooperative spin crossover in the [MnL2]NO3 crystal, which contains Mn(III) ions as structural units, is elaborated on, and the main mechanisms governing this effect are revealed. The proposed model also takes into account the splitting of the low-spin 3T1 (t(2)(4)) and high-spin 5E (t(2)(3)e) terms by the low-symmetry crystal field. The low-spin → high-spin transition has been considered as a cooperative phenomenon driven by interaction of the electronic shells of the Mn(III) ions with the all-around full-symmetric deformation that is extended over the crystal lattice via the acoustic phonon field. The model well explains the observed thermal dependencies of the magnetic susceptibility and the effective magnetic moment.

  15. Molecular model of a type III secretion system needle: Implications for host-cell sensing.

    Science.gov (United States)

    Deane, Janet E; Roversi, Pietro; Cordes, Frank S; Johnson, Steven; Kenjale, Roma; Daniell, Sarah; Booy, Frank; Picking, William D; Picking, Wendy L; Blocker, Ariel J; Lea, Susan M

    2006-08-15

    Type III secretion systems are essential virulence determinants for many Gram-negative bacterial pathogens. The type III secretion system consists of cytoplasmic, transmembrane, and extracellular domains. The extracellular domain is a hollow needle protruding above the bacterial surface and is held within a basal body that traverses both bacterial membranes. Effector proteins are translocated, via this external needle, directly into host cells, where they subvert normal cell functions to aid infection. Physical contact with host cells initiates secretion and leads to formation of a pore, thought to be contiguous with the needle channel, in the host-cell membrane. Here, we report the crystal structure of the Shigella flexneri needle subunit MxiH and a complete model for the needle assembly built into our three-dimensional EM reconstruction. The model, combined with mutagenesis data, reveals that signaling of host-cell contact is relayed through the needle via intersubunit contacts and suggests a mode of binding for a tip complex.

  16. OPTIMASI PEMILIHAN LOKASI FASILITAS PENGOLAHAN LIMBAH ELEKTRONIK (E-WASTE DI INDONESIA DENGAN MODEL ELECTRE III

    Directory of Open Access Journals (Sweden)

    Pertiwi Andarani

    2015-01-01

    Full Text Available Limbah elektronik adalah masalah yang muncul di Indonesia karena mengandung bahan yang berpotensi berbahaya. Dalam rangka menciptakan manajemen yang ramah lingkungan dari limbah elektronik, fasilitas yang memadai diperlukan. Tujuan dari penelitian ini adalah untuk memilih lokasi yang optimal untuk mengembangkan fasilitas pengolahan limbah elektronik (FLPE. Pemilihan lokasi yang optimal dilakukan dengan menggunakan metode model ELECTRE III. ELECTRE adalah keluarga metode analisis keputusan multi-kriteria yang berasal di Eropa. Kriteria yang dipilih untuk analisis ini adalah penduduk setempat, penduduk yang dilayani, persentase belanja bulanan, harga rata-rata rumah tangga per unit, populasi pengangguran, status finansial dari penduduk lokal, jarak dari fasilitas yang telah ada, dan jarak dari pelabuhan terdekat. ELECTRE III membutuhkan penentuan tiga ambang batas, yaitu ambang kelalaian (q, ambang batas preferensi (p, dan ambang veto (v dalam upaya untuk lebih beradaptasi dengan ketidakpastian. Bobot masing-masing kriteria yang ditentukan sesuai dengan kepentingan relatif terhadap kriteria lain. Lokasi optimal untuk FPLE adalah Provinsi Banten berdasarkan model ELECTRE III.   Kata Kunci: limbah elektronik, fasilitas, optimasi, ELECTRE Abstract E-waste is an emerging issue in Indonesia due to its potentially hazardous content and some precious metal. In order to create an environmentally sound management of e-waste, a facility is necessary. The objectives of this study are to to select the optimal location of e-waste dismantling and sorting facility (DSF/FLPE.  The optimal location selection was conducted using the method of ELECTRE III model. ELECTRE is a family of multi-criteria decision analysis methods that originated in Europe. The criteria chosen for this analysis are local population, population served, the percentage of monthly expenditure, average household price per unit, unemployed population, financial status of the local population

  17. A new family of NxOy pyridine-containing macrocycles: synthesis and characterization of their Y(III), Ln(III), Zn(II), and Cd(II) coordination compounds

    International Nuclear Information System (INIS)

    Lodeiro, C.; Bastida, R.; Bertolo, E.; Rodriguez, A.

    2004-01-01

    Reaction between 2,6-bis(2-formylphenoxymethyl)pyridine and N,N-bis(3-aminopropyl)methylamine or tris(2-aminoethyl)amine has been used as the starting point for the synthesis of seven oxa-aza macrocyclic ligands, five of them never reported previously. They all feature different pendant arms, which provide a wide range of coordination possibilities. The Schiff base macrocycles L 1 and L 4 and their reduced ligands L 2 and L 5 are derived from 2,6-bis(2-formylphenoxymethyl)pyridine and tris(2-aminoethyl)amine or N,N-bis(3-aminopropyl)methylamine, respectively. The reaction of L 1 with salicylaldehyde forms L 3 , which features an imine bond in the pendant arm. The ligand L 5 has been the precursor for the pendant-armed L 6 and L 7 , by alkylation of the free NH groups with methyl-imidazole or methyl-indole. By a template or a nontemplate approach, we have synthesized different mono- and dinuclear complexes with Y(III), Ln(III), Zn(II), and Cd(II) cations. Both the free macrocyclic ligands and their corresponding metal complexes have been characterized by microanalysis, IR, UV-vis, 1 H and 13 C NMR spectroscopy, FAB mass spectrometry, MS electrospray, and conductivity measurements. (author)

  18. Bianchi VI{sub 0} and III models: self-similar approach

    Energy Technology Data Exchange (ETDEWEB)

    Belinchon, Jose Antonio, E-mail: abelcal@ciccp.e [Departamento de Fisica, ETS Arquitectura, UPM, Av. Juan de Herrera 4, Madrid 28040 (Spain)

    2009-09-07

    We study several cosmological models with Bianchi VI{sub 0} and III symmetries under the self-similar approach. We find new solutions for the 'classical' perfect fluid model as well as for the vacuum model although they are really restrictive for the equation of state. We also study a perfect fluid model with time-varying constants, G and LAMBDA. As in other studied models we find that the behaviour of G and LAMBDA are related. If G behaves as a growing time function then LAMBDA is a positive decreasing time function but if G is decreasing then LAMBDA{sub 0} is negative. We end by studying a massive cosmic string model, putting special emphasis in calculating the numerical values of the equations of state. We show that there is no SS solution for a string model with time-varying constants.

  19. Predictive modelling of Fe(III) precipitation in iron removal process for bioleaching circuits.

    Science.gov (United States)

    Nurmi, Pauliina; Ozkaya, Bestamin; Kaksonen, Anna H; Tuovinen, Olli H; Puhakka, Jaakko A

    2010-05-01

    In this study, the applicability of three modelling approaches was determined in an effort to describe complex relationships between process parameters and to predict the performance of an integrated process, which consisted of a fluidized bed bioreactor for Fe(3+) regeneration and a gravity settler for precipitative iron removal. Self-organizing maps were used to visually evaluate the associations between variables prior to the comparison of two different modelling methods, the multiple regression modelling and artificial neural network (ANN) modelling, for predicting Fe(III) precipitation. With the ANN model, an excellent match between the predicted and measured data was obtained (R (2) = 0.97). The best-fitting regression model also gave a good fit (R (2) = 0.87). This study demonstrates that ANNs and regression models are robust tools for predicting iron precipitation in the integrated process and can thus be used in the management of such systems.

  20. Studies on protein synthesis by protoplasts of saccharomyces carlsbergensis III. Studies on the specificity and the mechanism of the action of ribonuclease on protein synthesis

    NARCIS (Netherlands)

    Kloet, S.R. de; Dam, G.J.W. van; Koningsberger, V.V.

    1962-01-01

    In this paper, the experimental results are presented of a continued study on the specificity and the mechanism of the inhibition by ribonuclease of protein synthesis in protoplasts of Saccharomyces carlsbergensis. By comparing the effects of native pancreatic ribonuclease with those of

  1. BWR Mark III containment analyses using a GOTHIC 8.0 3D model

    International Nuclear Information System (INIS)

    Jimenez, Gonzalo; Serrano, César; Lopez-Alonso, Emma; Molina, M del Carmen; Calvo, Daniel; García, Javier; Queral, César; Zuriaga, J. Vicente; González, Montserrat

    2015-01-01

    Highlights: • The development of a 3D GOTHIC code model of BWR Mark-III containment is described. • Suppression pool modelling based on the POOLEX STB-20 and STB-16 experimental tests. • LOCA and SBO transient simulated to verify the behaviour of the 3D GOTHIC model. • Comparison between the 3D GOTHIC model and MAAP4.07 model is conducted. • Accurate reproduction of pre severe accident conditions with the 3D GOTHIC model. - Abstract: The purpose of this study is to establish a detailed three-dimensional model of Cofrentes NPP BWR/6 Mark III containment building using the containment code GOTHIC 8.0. This paper presents the model construction, the phenomenology tests conducted and the selected transient for the model evaluation. In order to study the proper settings for the model in the suppression pool, two experiments conducted with the experimental installation POOLEX have been simulated, allowing to obtain a proper behaviour of the model under different suppression pool phenomenology. In the transient analyses, a Loss of Coolant Accident (LOCA) and a Station Blackout (SBO) transient have been performed. The main results of the simulations of those transients were qualitative compared with the results obtained from simulations with MAAP 4.07 Cofrentes NPP model, used by the plant for simulating severe accidents. From this comparison, a verification of the model in terms of pressurization, asymmetric discharges and high pressure release were obtained. The completeness of this model has proved to adequately simulate the thermal hydraulic phenomena which occur in the containment during accidental sequences

  2. Serotonin synthesis, release and reuptake in terminals: a mathematical model

    Directory of Open Access Journals (Sweden)

    Best Janet

    2010-08-01

    Full Text Available Abstract Background Serotonin is a neurotransmitter that has been linked to a wide variety of behaviors including feeding and body-weight regulation, social hierarchies, aggression and suicidality, obsessive compulsive disorder, alcoholism, anxiety, and affective disorders. Full understanding of serotonergic systems in the central nervous system involves genomics, neurochemistry, electrophysiology, and behavior. Though associations have been found between functions at these different levels, in most cases the causal mechanisms are unknown. The scientific issues are daunting but important for human health because of the use of selective serotonin reuptake inhibitors and other pharmacological agents to treat disorders in the serotonergic signaling system. Methods We construct a mathematical model of serotonin synthesis, release, and reuptake in a single serotonergic neuron terminal. The model includes the effects of autoreceptors, the transport of tryptophan into the terminal, and the metabolism of serotonin, as well as the dependence of release on the firing rate. The model is based on real physiology determined experimentally and is compared to experimental data. Results We compare the variations in serotonin and dopamine synthesis due to meals and find that dopamine synthesis is insensitive to the availability of tyrosine but serotonin synthesis is sensitive to the availability of tryptophan. We conduct in silico experiments on the clearance of extracellular serotonin, normally and in the presence of fluoxetine, and compare to experimental data. We study the effects of various polymorphisms in the genes for the serotonin transporter and for tryptophan hydroxylase on synthesis, release, and reuptake. We find that, because of the homeostatic feedback mechanisms of the autoreceptors, the polymorphisms have smaller effects than one expects. We compute the expected steady concentrations of serotonin transporter knockout mice and compare to

  3. PIO I-II tendencies. Part 2. Improving the pilot modeling

    Directory of Open Access Journals (Sweden)

    Ioan URSU

    2011-03-01

    Full Text Available The study is conceived in two parts and aims to get some contributions to the problem ofPIO aircraft susceptibility analysis. Part I, previously published in this journal, highlighted the mainsteps of deriving a complex model of human pilot. The current Part II of the paper considers a properprocedure of the human pilot mathematical model synthesis in order to analyze PIO II typesusceptibility of a VTOL-type aircraft, related to the presence of position and rate-limited actuator.The mathematical tools are those of semi global stability theory developed in recent works.

  4. Synthesis, characterization and single crystal X-ray analysis of chlorobis(N,N-dimethyldithiocarbamato-S,S′antimony(III

    Directory of Open Access Journals (Sweden)

    H.P.S. Chauhan

    2015-07-01

    Full Text Available The title compound chlorobis(N,N-dimethyldithiocarbamato-S,S′antimony(III has been prepared in distilled acetonitrile and characterized by physicochemical [melting point and molecular weight determination, elemental analysis (C, H, N, S & Sb], spectral [FT–IR, far IR, NMR (1H & 13C] studies. The crystal and molecular structure was further confirmed using single crystal X-ray diffraction analysis which features a five-coordinate geometry for antimony(III within a ClS4 donor set. The distortion in the co-planarity of ClSbS3 evidences the stereochemical influence exerts by the lone pair of electrons on antimony(III. Two centrosymmetrically related molecule held together via C–H···Cl secondary interaction result in molecular aggregation of the compound.

  5. A Novel Framework Antimony (III) Phosphate: Synthesis and Structure of NaSb 3O 2(PO 4) 2

    Science.gov (United States)

    Adair, Brian A.; de Delgado, Graciela Díaz; Miguel Delgado, J.; Cheetham, Anthony K.

    2000-04-01

    The antimony (III) phosphate, NaSb3O2(PO4)2, is a framework structure built from SbIII and PV centers; orthorhombic, space group Pca21 (No. 29), a=13.944(3), b=6.6822(13), c=20.886(4) Å, V=1946.1(7) Å3, Z=8. Stereochemically active lone pairs of electrons associated with SbIIIO5 and SbIIIO4 polyhedra point into eight-ring channels, approximately 5×7 Å2, which dominate the architecture of the title compound. Charge-compensating sodium cations occupy the remaining space in the channels.

  6. Population Synthesis Models for Normal Galaxies with Dusty Disks

    Directory of Open Access Journals (Sweden)

    Kyung-Won Suh

    2003-09-01

    Full Text Available To investigate the SEDs of galaxies considering the dust extinction processes in the galactic disks, we present the population synthesis models for normal galaxies with dusty disks. We use PEGASE (Fioc & Rocca-Volmerange 1997 to model them with standard input parameters for stars and new dust parameters. We find that the model results are strongly dependent on the dust parameters as well as other parameters (e.g. star formation history. We compare the model results with the observations and discuss about the possible explanations. We find that the dust opacity functions derived from studies of asymptotic giant branch stars are useful for modeling a galaxy with a dusty disk.

  7. Negative emotionality across diagnostic models: RDoC, DSM-5 Section III, and FFM.

    Science.gov (United States)

    Gore, Whitney L; Widiger, Thomas A

    2018-03-01

    The research domain criteria (RDoC) were established in an effort to explore underlying dimensions that cut across many existing disorders and to provide an alternative to the Diagnostic and Statistical Manual of Mental Disorders, Fifth Edition (DSM-5). One purpose of the present study was to suggest a potential alignment of RDoC negative valence with 2 other dimensional models of negative emotionality: five-factor model (FFM) neuroticism and the DSM-5 Section III negative affectivity. A second purpose of the study, though, was to compare their coverage of negative emotionality, more specifically with respect to affective instability. Participants were adult community residents (N = 90) currently in mental health treatment. Participants received self-report measures of RDoC negative valence, FFM neuroticism, and DSM-5 Section III negative affectivity, along with measures of affective instability, borderline personality disorder, and impairment. Findings suggested that RDoC negative valence is commensurate with FFM neuroticism and DSM-5 Section III negative affectivity, and it would be beneficial if it was expanded to include affective instability. (PsycINFO Database Record (c) 2018 APA, all rights reserved).

  8. Synthesis, Crystal Structures, Magnetic Properties, and Theoretical Investigation of a New Series of NiII-LnIII-WV Heterotrimetallics: Understanding the SMM Behavior of Mixed Polynuclear Complexes.

    Science.gov (United States)

    Vieru, Veacheslav; Pasatoiu, Traian D; Ungur, Liviu; Suturina, Elizaveta; Madalan, Augustin M; Duhayon, Carine; Sutter, Jean-Pascal; Andruh, Marius; Chibotaru, Liviu F

    2016-12-05

    The polynuclear compounds containing anisotropic metal ions often exhibit efficient barriers for blocking of magnetization at fairly arbitrary geometries. However, at variance with mononuclear complexes, which usually become single-molecule magnets (SMM) under the sole requirement of a highly axial crystal field at the metal ion, the factors influencing the SMM behavior in polynuclear complexes, especially, with weakly axial magnetic ions, still remain largely unrevealed. As an attempt to clarify these conditions, we present here the synthesis, crystal structures, magnetic behavior, and ab initio calculations for a new series of Ni II -Ln III -W V trimetallics, [(CN) 7 W(CN)Ni(H 2 O)(valpn)Ln(H 2 O) 4 ]·H 2 O (Ln = Y 1, Eu 2, Gd 3, Tb 4, Dy 5, Lu 6). The surprising finding is the absence of the magnetic blockage even for compounds involving strongly anisotropic Dy III and Tb III metal ions. This is well explained by ab initio calculations showing relatively large transversal components of the g-tensor in the ground exchange Kramers doublets of 1 and 4 and large intrinsic tunneling gaps in the ground exchange doublets of 3 and 5. In order to get more insight into this behavior, another series of earlier reported compounds with the same trinuclear [W V Ni II Ln III ] core structure, [(CN) 7 W(CN)Ni(dmf)(valdmpn)Ln(dmf) 4 ]·H 2 O (Ln = Gd III 7, Tb III 8a, Dy III 9, Ho III 10), [(CN) 7 W(CN)Ni(H 2 O)(valdmpn)Tb(dmf) 2.5 (H 2 O) 1.5 ]·H 2 O·0.5dmf 8b, and [(CN) 7 W(CN)Ni(H 2 O)(valdmpn)Er(dmf) 3 (H 2 O) 1 ]·H 2 O·0.5dmf 11, has been also investigated theoretically. In this series, only 8b exhibits SMM behavior which is confirmed by the present ab initio calculations. An important feature for the entire series is the strong ferromagnetic coupling between Ni(II) and W(V), which is due to an almost perfect trigonal dodecahedron geometry of the octacyano wolframate fragment. The reason why only 8b is an SMM is explained by positive zero-field splitting on the nickel

  9. An Efficient Synthesis of Substituted Quinolines via Indium(III) Chloride Catalyzed Reaction of Imines with Alkynes

    International Nuclear Information System (INIS)

    Zhu, Mei; Fu, Weijun; Xun, Chen; Zou, Guanglong

    2012-01-01

    An efficient synthetic method for the preparation of quinolines through indium(III) chloride-catalyzed tandem addition-cyclization-oxidation reactions of imines with alkynes was developed. The processes can provide a diverse range of quinoline derivatives in good yields from simple imines and alkynes

  10. Interactive effects of climate and wildland fires on forests and other ecosystems—section III synthesis

    Science.gov (United States)

    Nancy E. Grulke

    2009-01-01

    The chapters in Section III of this book provide an overview of how components of climate change, including air pollution, are likely to interact with fire in modifying key ecosystem processes, whether those processes were demographic, successional, or elemental cycling. These chapters primarily  discuss increased temperature, reduced available soil moisture, and...

  11. Model studies of methanol synthesis on copper catalysts

    Energy Technology Data Exchange (ETDEWEB)

    Nakamura, J.; Nakamura, I.; Uchijima, T. [Univ. of Tsukuba, Ibaraki (Japan); Watanabe, T. [Research Inst. of Innovative Technology for Earth, Kyoto (Japan); Fujitani, T. [National Inst. for Resources and Environment, Ibaraki (Japan)

    1996-12-31

    The synthesis of methanol by the hydrogenation of CO{sub 2} over Zn-deposited and Zn-free copper surfaces has been studied using an XPS apparatus combined with a high-pressure flow reactor (18 atm). It was shown that the Zn deposited on Cu(111) and poly-Cu acted as a promoter for methanol synthesis, while the Zn on Cu(110) and Cu(100) had no such a promotional effect. The turnover frequency (TOF) for Zn/Cu(111) linearly increased with Zn coverage below {Theta}Zn--0.19, and then decreased above {Theta}Zn=0.20. The optimum TOF obtained at {Theta}Zn--0-19 was thirteen-fold larger than TOF for the Zn-free Cu(111) surface. On the other hand, no promotional effect of Zn was observed for the reverse water-gas shift reaction on all the surfaces. The results indicate the formation of special sites for methanol synthesis on Zn/Cu(111). The Zn-deposited Cu(111) can be regarded as a model of Cu/ZnO catalysts because the TOF and the activation energy for methanol formation over the Zn-deposited Cu(111) were in fairly good agreement with those for the Cu/ZnO powder catalysts. The post-reaction surface analysis by XPS showed the formation of formate species (HCOOa). The formate coverage was proportional to the activity for methanol formation below {Theta}Zn=0.20, suggesting that the hydrogenation of the formate species is the rate-determining step of methanol formation. The formate species was stabilized by Zn species on Cu(111) in the absence of ZnO species. STM results on the Zn-deposited Cu(111) suggested the formation of a Cu-Zn surface alloy. The presence of special sites for methanol synthesis was also indicated in the results of powder catalysts.

  12. A note on tilted Bianchi type VIh models: the type III bifurcation

    Science.gov (United States)

    Coley, A. A.; Hervik, S.

    2008-10-01

    In this note we complete the analysis of Hervik, van den Hoogen, Lim and Coley (2007 Class. Quantum Grav. 24 3859) of the late-time behaviour of tilted perfect fluid Bianchi type III models. We consider models with dust, and perfect fluids stiffer than dust, and eludicate the late-time behaviour by studying the centre manifold which dominates the behaviour of the model at late times. In the dust case, this centre manifold is three-dimensional and can be considered a double bifurcation as the two parameters (h and γ) of the type VIh model are varied. We therefore complete the analysis of the late-time behaviour of tilted ever-expanding Bianchi models of types I VIII.

  13. Removal of Cr(III ions from salt solution by nanofiltration: experimental and modelling analysis

    Directory of Open Access Journals (Sweden)

    Kowalik-Klimczak Anna

    2016-09-01

    Full Text Available The aim of this study was experimental and modelling analysis of the nanofiltration process used for the removal of chromium(III ions from salt solution characterized by low pH. The experimental results were interpreted with Donnan and Steric Partitioning Pore (DSP model based on the extended Nernst-Planck equation. In this model, one of the main parameters, describing retention of ions by the membrane, is pore dielectric constant. In this work, it was identified for various process pressures and feed compositions. The obtained results showed the satisfactory agreement between the experimental and modelling data. It means that the DSP model may be helpful for the monitoring of nanofiltration process applied for treatment of chromium tannery wastewater.

  14. Synthesis of Ce(III)-doped Fe3O4 magnetic particles for efficient removal of antimony from aqueous solution

    International Nuclear Information System (INIS)

    Qi, Zenglu; Joshi, Tista Prasai; Liu, Ruiping; Liu, Huijuan; Qu, Jiuhui

    2017-01-01

    Highlights: • Doping of Ce into Fe 3 O 4 was achieved based on a facile solvothermal method. • After doping, the removal capacity was increased by 5 times for “Sb(V)” and 2 times for “Sb(III)”. • Decreasing pH improved adsorption of Sb(V) but decreased adsorption of Sb(III). • Antimony sorption mechanisms on Ce-doped Fe 3 O 4 were illustrated. - Abstract: Aqueous antimony (Sb) pollution from human activity is of great concern in drinking water due to its adverse health effect. Magnetic Fe 3 O 4 particles, with high separation ability from solution, have been considered as a low-cost Sb adsorbent for contaminants. However, the limited adsorption capacity has restricted its practical application. In this study, a solvothermal approach was developed for doping Ce(III) into Fe 3 O 4 , thereby increasing the adsorption efficacy for both Sb(III) and Sb(V). In contrast to un-doped Fe 3 O 4 , the adsorption capacity towards Sb(III) and Sb(V) in Ce-doped materials increased from 111.4 to 224.2 mg/g and from 37.2 to 188.1 mg/g at neutral pH, respectively. Based on the combined results of XPS, XRD, and FTIR, it confirmed that Ce atom successfully doped into the Fe 3 O 4 structure, resulting in the decreased particle size, increased the surface area, and isoelectric point. Furthermore, the vibrating sample magnetometer (VSM) results showed that the Ce doping process had some side effects on the primitive magnetic property, but remaining the high separation potential during water treatment. According to the high removal efficiency and magnetic property, the Ce-doped Fe 3 O 4 of great simplicity should be a promising adsorbent for aqueous Sb removal.

  15. DFT predictions, synthesis, stoichiometric structures and anti-diabetic activity of Cu (II) and Fe (III) complexes of quercetin, morin, and primuletin

    Science.gov (United States)

    Jabeen, Erum; Janjua, Naveed Kausar; Ahmed, Safeer; Murtaza, Iram; Ali, Tahir; Masood, Nosheen; Rizvi, Aysha Sarfraz; Murtaza, Gulam

    2017-12-01

    The current study is aimed at the synthesis of Cu (II) and Fe (III) complexes of three flavonoids {morin (mor), quercetin (quer) and primuletin (prim)} and characterization through UV-Vis spectroscopy, cyclic voltammetry, FTIR, and thermal analysis. Structure prediction through DFT calculation was supported by experimental data. Benesi-Hildebrand equation was modified to function for 1:2 Cu-flavonoid and 1:3 Fe-flavonoid complexes. DFT predictions revealed that out of poly chelation sites present in morin and quercetin, 3-OH site was utilized as preferable chelation site while primuletin chelated through 5-OH position. In-vivo trials revealed the complexes to have better anti-diabetic potential than respective flavonoid. Fls/M-Fls proved as antagonistic to Alloxan induced diabetes and also retained anti-diabetic activity even in the presence of (2-hydroxypropyl)-β-cyclodextrin (HPβCD).

  16. Stereoselective Synthesis of Functionalized 1,3-Disubstituted Isoindolines via Rh(III)-Catalyzed Tandem Oxidative Olefination-Cyclization of 4-Aryl-cyclic Sulfamidate-5-Carboxylates.

    Science.gov (United States)

    Achary, Raghavendra; Jung, In-A; Son, Se-Mi; Lee, Hyeon-Kyu

    2017-07-21

    A new method for the direct, stereoselective synthesis of highly functionalized 1,3-disubstituted isoindolines 6 from enantiomerically enriched cyclic 4-aryl-sulfamidate-5-carboxylates (5) is described. The process involves sulfamidate directed, Rh(III)-catalyzed tandem ortho C-H olefination of the 4-aryl-sulfamidate-5-carboxylates and subsequent cyclization by aza-Michael addition. In the reaction, which generates trans-1,3-disubstituted isoindolines exclusively, the configurational integrity of the stereogenic center in the starting cyclic sulfamidate is completely retained in the product. Examples are provided which show that the cyclic sulfamidate moiety not only serves as a chiral directing group but also as a versatile handle for further functionalization of the generated isoindoline ring system.

  17. Synthesis, model and stability of helically coiled carbon nanotubes

    DEFF Research Database (Denmark)

    Fejes, Dora; Raffai, Manuella; Hernadi, Klara

    2013-01-01

    . Our experiments focused on the production and development of catalysts for the synthesis of helically coiled CNTs (carbon nanotubes). The catalysts were tested in the decomposition of acetylene by CCVD (Catalytic Chemical Vapor Deposition) method. The carbon deposit was imaged by TEM (Transmission......Structural model of helically coiled carbon nanotubes is proposed. It is constructed by means of topological coordinate method. Relaxation and cohesive energy calculation are performed by molecular mechanics, using second-generation bond order potential for hydrocarbons introduced by D. W. Brenner...

  18. Spectroscopic investigations on the complexation of Cm(III) and Eu(III) with organic model ligands and their binding mode in human urine (in vitro); Spektroskopische Untersuchungen zur Komplexbildung von Cm(III) und Eu(III) mit organischen Modellliganden sowie ihrer chemischen Bindungsform in menschlichem Urin (in vitro)

    Energy Technology Data Exchange (ETDEWEB)

    Heller, Anne

    2011-10-26

    In case of incorporation, trivalent actinides (An(III)) and lanthanides (Ln(III)) pose a serious health risk to humans. An(III) are artificial, highly radioactive elements which are mainly produced during the nuclear fuel cycle in nuclear power plants. Via hazardous accidents or nonprofessional storage of radioactive waste, they can be released in the environment and enter the human food chain. In contrast, Ln(III) are nonradioactive, naturally occurring elements with multiple applications in technique and medicine. Consequently it is possible that humans get in contact and incorporate both, An(III) and Ln(III). Therefore, it is of particular importance to elucidate the behaviour of these elements in the human body. While macroscopic processes such as distribution, accumulation and excretion are studied quite well, knowledge about the chemical binding form (speciation) of An(III) and Ln(III) in various body fluids is still sparse. In the present work, for the first time, the speciation of Cm(III) and Eu(III) in natural human urine (in vitro) has been investigated spectroscopically and the formed complex identified. For this purpose, also basic investigations on the complex formation of Cm(III) and Eu(III) in synthetic model urine as well as with the urinary relevant, organic model ligands urea, alanine, phenylalanine, threonine and citrate have been performed and the previously unknown complex stability constants determined. Finally, all experimental results were compared to literature data and predictions calculated by thermodynamic modelling. Since both, Cm(III) and Eu(III), exhibit unique luminescence properties, particularly the suitability of time-resolved laser-induced fluorescence spectroscopy (TRLFS) could be demonstrated as a method to investigate these metal ions in untreated, complex biofluids. The results of this work provide new scientific findings on the biochemical reactions of An(III) and Ln(III) in human body fluids on a molecular scale and

  19. Kinetic and thermodynamic modelling of TBP synthesis processes

    International Nuclear Information System (INIS)

    Azzouz, A.; Attou, M.

    1989-02-01

    The present paper deals with kinetic and thermodynamic modellisation of tributylphosphate (TBP) synthesis processes. Its aim consists in a purely comparative study of two different synthesis ways i.e. direct and indirect estirification of butanol. The methodology involves two steps. The first step consists in approximating curves which describe the process evolution and their dependence on the main parameters. The results gave a kinetic model of the process rate yielding in TBP. Further, on the basis of thermodynamic data concerning the various involved compounds a theoretical model was achieved. The calculations were carried out in Basic language and an interpolation mathematical method was applied to approximate the kinetic curves. The thermodynamic calculations were achieved on the basis of GIBBS' free energy using a VAX type computer and a VT240 terminal. The calculations accuracy was reasonable and within the norms. For each process, the confrontation of both models leads to an appreciable accord. In the two processes, the thermodynamic models were similar although the kinetic equations present different reaction orders. Hence the reaction orders were determined by a mathematical method which conists in searching the minimal difference between an empiric relation and a kinetic model with fixed order. This corresponds in fact in testing the model proposed at various reaction order around the suspected value. The main idea which results from such a work is that this kind of processes is well fitting with the model without taking into account the side chain reactions. The process behaviour is like that of a single reaction having a quasi linear dependence of the rate yielding and the reaction time for both processes

  20. Directed synthesis of crystalline plutonium (III) and (IV) oxalates: accessing redox-controlled separations in acidic solutions

    International Nuclear Information System (INIS)

    Runde, Wolfgang; Brodnax, Lia F.; Goff, George S.; Bean, Amanda C.; Scott, Brian L.

    2009-01-01

    Both binary and ternary solid complexes of Pu(III) and Pu(IV) oxalates have been previously reported in the literature. However, uncertainties regarding the coordination chemistry and the extent of hydration of some compounds remain mainly because of the absence of any crystallographic characterization. Single crystals of hydrated oxalates of Pu(III), Pu 2 (C 2 O 4 ) 3 (H 2 O) 6 ·3H 2 O (I) and Pu(IV), KPu(C 2 O 4 ) 2 (OH)·2.5H 2 O (II), were synthesized under moderate hydrothermal conditions and characterized by single crystal X-ray diffraction studies. Compounds I and II are the first plutonium(III) or (IV) oxalate compounds to be structurally characterized via single crystal X-ray diffraction studies. Crystallographic data for I: monoclinic, space group P21/c, a = 11.246(3) A, b = 9.610(3) A, c = 10.315(3) A, Z = 4 and II: monoclinic, space group C2/c, a = 23.234(14) A, b = 7.502(4) A, c = 13.029(7) A, Z = 8.

  1. Hydrothermal synthesis, crystal structure, luminescent and magnetic properties of a new mononuclear GdIII coordination complex

    Science.gov (United States)

    Coban, Mustafa Burak

    2018-06-01

    A new GdIII coordination complex, {[Gd(2-stp)2(H2O)6].2(4,4'-bipy).4(H2O)}, complex 1, (2-stp = 2-sulfoterephthalate anion and 4,4'-bipy = 4,4'-bipyridine), has been synthesized by hydrothermal method and characterized by elemental analysis, solid state UV-Vis and FT-IR spectroscopy, single-crystal X-ray diffraction, solid state photoluminescence and variable-temperature magnetic measurements. The crystal structure determination shows that GdIII ions are eight coordinated and adopt a distorted square-antiprismatic geometry. Molecules interacting through intra- and intermolecular (O-H⋯O, O-H⋯N) hydrogen bonds in complex 1, give rise to 3D hydrogen bonded structure and the discrete lattice 4,4'-bipy molecules occupy the channel of the 3D structure. π-π stacking interactions also exist 4,4'-bipy-4,4'-bipy and 4,4'-bipy-2-stp molecule rings in 3D structures. Additionally, solid state photoluminescence properties of complex 1 at room temperature have been investigated. Under the excitation of UV light (at 349 nm), the complex 1 exhibited green emissions (at 505 nm) of GdIII ion in the visible region. Furthermore, Variable-temperature magnetic susceptibility and isothermal magnetization as function of external magnetic field studies reveal that complex 1 displays possible antiferromagnetic interaction.

  2. Synthesis, characterization, photoluminescence and cytotoxic properties of novel luminescent Eu(III)complexes based on chromone Schiff base

    Science.gov (United States)

    Saif, M.; El-Shafiy, Hoda F.; Mashaly, Mahmoud M.; Eid, Mohamed F.; Nabeel, A. I.; Fouad, R.

    2018-06-01

    Three novel Eu(III) phosphor complexes, [Eu(HL)(OH2)2(C2H5OH)](NO3)2 (1), [Eu(HL)(Bpy)(NO3)2(EtOH)] (2) and [Eu(HL)(Phen)(NO3)2(H2O)] (3) (HL = (11E)-2-hydroxy-N/-((4-oxo-4H-chromen-3-yl)methylene)benzohydrazide; Bpy = 2,2/-bibyridyl and Phen = 1,10-phenanthroline) were prepared. Elemental, thermal, FT-IR and XRD methods were used to characterize their structural configuration. The HL behaves as a monoanionic tridentate ligand. The XRD analysis shows that the ligand and its Eu3+complexes are in nano domain. From fluorescence spectroscopy, all the prepared complexes are highly luminescent, having an impressive visual emission under UV excitation. The H2L and its Eu3+nano-complexes (1-3) were tested for their in vitro cytotoxicity against Ehrlich Ascites Carcinoma cell line (EAC). The Eu(III) nano-complexes (1-3) effectively inhibited EAC growth with IC50 value of 25 μM. The high antitumor activity of the Eu(III) nano-complexes (1-3) were attributed to its chemical structure, and nano size properties.

  3. Synthesis, characteristics and luminescent properties of a new Tb(III) ternary complex applied in near UV-based LED

    Science.gov (United States)

    Sun, Naiqun; Li, Liping; Yang, Yamin; Zhang, Aiqin; Jia, Husheng; Liu, Xuguang; Xu, Bingshe

    2015-11-01

    A novel Tb(III) ternary complex, Tb(p-BBA)3UA, was synthesized with 4-benzoylbenzoic acid (p-BBA) as primary ligand and undecylenic acid (UA) as reactive ligand. Tb(III) complex exhibits high thermal stability and wide and strong excitation bands from 310 nm to 400 nm when monitored at 543 nm, which matches well with the 365 nm UV chip. The complex displays Tb(III) characteristic peaks at 488, 543, 584 and 619 nm under the excitation of 365 nm UV-light. The intramolecular energy transfer process was also discussed. Meanwhile, the complex has longer fluorescence lifetime (1.317 ms) and higher quantum yield (44.8%). When used in LED with 365 nm UV chip (power efficiency is 17.3 lm/W), the complex still maintained its qualified luminescent performance. All the results indicate that Tb(p-BBA)3UA can be applied as a green component for fabrication of near UV-based white LED.

  4. Synthesis, Photoluminescence Behavior of Green Light Emitting Tb(III) Complexes and Mechanistic Investigation of Energy Transfer Process.

    Science.gov (United States)

    Bala, Manju; Kumar, Satish; Devi, Rekha; Khatkar, Avni; Taxak, V B; Boora, Priti; Khatkar, S P

    2018-06-04

    A series of five new terbium(III) ion complexes with 4,4-difluoro-1-phenylbutane-1,3-dione (HDPBD) and anciliary ligands was synthesized. The composition and properties of complexes were analyzed by elemental analysis, IR, NMR, powder X-ray diffaraction, TG-DTG and photoluminescence spectroscopy. These complexes exhibited ligand sensitized green emission at 546 nm associated with 5 D 4  →  7 F 5 transitions of terbium ion in the emission spectra. The photoluminescence study manifested that the organic ligands act as antenna and facilitate the absorbed energy to emitting levels of Tb(III) ion efficiently. The enhanced luminescence intensity and decay time of ternary C2-C5 complexes observed due to synergistic effect of anciliary ligands. The CIE color coordinates of complexes came under the green region of chromaticity diagram. The mechanistic investigation of intramolecular energy transfer in the complexes was discussed in detail. These terbium(III) complexes can be thrivingly used as one of the green component in light emitting material and in display devices. Graphical Abstract Illustrate the sensitization process of the Tb ion and intramolecular energy transfer process in the Tb 3+ complex.

  5. A probabilistic model for component-based shape synthesis

    KAUST Repository

    Kalogerakis, Evangelos

    2012-07-01

    We present an approach to synthesizing shapes from complex domains, by identifying new plausible combinations of components from existing shapes. Our primary contribution is a new generative model of component-based shape structure. The model represents probabilistic relationships between properties of shape components, and relates them to learned underlying causes of structural variability within the domain. These causes are treated as latent variables, leading to a compact representation that can be effectively learned without supervision from a set of compatibly segmented shapes. We evaluate the model on a number of shape datasets with complex structural variability and demonstrate its application to amplification of shape databases and to interactive shape synthesis. © 2012 ACM 0730-0301/2012/08-ART55.

  6. Cell line with endogenous EGFRvIII expression is a suitable model for research and drug development purposes.

    Science.gov (United States)

    Stec, Wojciech J; Rosiak, Kamila; Siejka, Paulina; Peciak, Joanna; Popeda, Marta; Banaszczyk, Mateusz; Pawlowska, Roza; Treda, Cezary; Hulas-Bigoszewska, Krystyna; Piaskowski, Sylwester; Stoczynska-Fidelus, Ewelina; Rieske, Piotr

    2016-05-31

    Glioblastoma is the most common and malignant brain tumor, characterized by high cellular heterogeneity. About 50% of glioblastomas are positive for EGFR amplification, half of which express accompanying EGFR mutation, encoding truncated and constitutively active receptor termed EGFRvIII. Currently, no cell models suitable for development of EGFRvIII-targeting drugs exist, while the available ones lack the intratumoral heterogeneity or extrachromosomal nature of EGFRvIII.The reports regarding the biology of EGFRvIII expressed in the stable cell lines are often contradictory in observations and conclusions. In the present study, we use DK-MG cell line carrying endogenous non-modified EGFRvIII amplicons and derive a sub-line that is near depleted of amplicons, whilst remaining identical on the chromosomal level. By direct comparison of the two lines, we demonstrate positive effects of EGFRvIII on cell invasiveness and populational growth as a result of elevated cell survival but not proliferation rate. Investigation of the PI3K/Akt indicated no differences between the lines, whilst NFκB pathway was over-active in the line strongly expressing EGFRvIII, finding further supported by the effects of NFκB pathway specific inhibitors. Taken together, these results confirm the important role of EGFRvIII in intrinsic and extrinsic regulation of tumor behavior. Moreover, the proposed models are stable, making them suitable for research purposes as well as drug development process utilizing high throughput approach.

  7. Traveling waves in a diffusive predator-prey model with holling type-III functional response

    International Nuclear Information System (INIS)

    Li Wantong; Wu Shiliang

    2008-01-01

    We establish the existence of traveling wave solutions and small amplitude traveling wave train solutions for a reaction-diffusion system based on a predator-prey model with Holling type-III functional response. The analysis is in the three-dimensional phase space of the nonlinear ordinary differential equation system given by the diffusive predator-prey system in the traveling wave variable. The methods used to prove the results are the shooting argument, invariant manifold theory and the Hopf bifurcation theorem

  8. Rhodium(III)-catalyzed vinylic sp2 C-H bond functionalization: efficient synthesis of pyrido[1,2-α]benzimidazoles and imidazo[1,2-α]pyridines.

    Science.gov (United States)

    Dong, Lin; Huang, Ji-Rong; Qu, Chuan-Hua; Zhang, Qian-Ru; Zhang, Wei; Han, Bo; Peng, Cheng

    2013-09-28

    A simple approach for synthesis of novel aza-fused scaffolds such as pyrido[1,2-α]benzimidazoles and imidazo[1,2-α]pyridines was developed by Rh(III)-catalyzed direct oxidative coupling between alkenes and unactivated alkynes without an extra directing group. The method would allow a broad substrate scope, providing fused heterocycles with potential biological properties.

  9. From Large-Scale Synthesis to Lighting Device Applications of Ternary I-III-VI Semiconductor Nanocrystals: Inspiring Greener Material Emitters.

    Science.gov (United States)

    Chen, Bingkun; Pradhan, Narayan; Zhong, Haizheng

    2018-01-18

    Quantum dots with fabulous size-dependent and color-tunable emissions remained as one of the most exciting inventories in nanomaterials for the last 3 decades. Even though a large number of such dot nanocrystals were developed, CdSe still remained as unbeatable and highly trusted lighting nanocrystals. Beyond these, the ternary I-III-VI family of nanocrystals emerged as the most widely accepted greener materials with efficient emissions tunable in visible as well as NIR spectral windows. These bring the high possibility of their implementation as lighting materials acceptable to the community and also to the environment. Keeping these in mind, in this Perspective, the latest developments of ternary I-III-VI nanocrystals from their large-scale synthesis to device applications are presented. Incorporating ZnS, tuning the composition, mixing with other nanocrystals, and doping with Mn ions, light-emitting devices of single color as well as for generating white light emissions are also discussed. In addition, the future prospects of these materials in lighting applications are also proposed.

  10. Ruthenium(III) Complexes of Heterocyclic Tridentate (ONN) Schiff Base: Synthesis, Characterization and its Biological Properties as an Antiradical and Antiproliferative Agent

    Science.gov (United States)

    Ejidike, Ikechukwu P.; Ajibade, Peter A.

    2016-01-01

    The current work reports the synthesis, spectroscopic studies, antiradical and antiproliferative properties of four ruthenium(III) complexes of heterocyclic tridentate Schiff base bearing a simple 2′,4′-dihydroxyacetophenone functionality and ethylenediamine as the bridging ligand with RCHO moiety. The reaction of the tridentate ligands with RuCl3·3H2O lead to the formation of neutral complexes of the type [Ru(L)Cl2(H2O)] (where L = tridentate NNO ligands). The compounds were characterized by elemental analysis, UV-vis, conductivity measurements, FTIR spectroscopy and confirmed the proposed octahedral geometry around the Ru ion. The Ru(III) compounds showed antiradical potentials against 2,2-Diphenyl-1-Picrylhydrazyl (DPPH) and 2,2′-azinobis-(3-ethylbenzothiazoline-6-sulfonic acid) (ABTS) radicals, with DPPH scavenging capability in the order: [(PAEBOD)RuCl2] > [(BZEBOD)RuCl2] > [(MOABOD)RuCl2] > [Vit. C] > [rutin] > [(METBOD)RuCl2], and ABTS radical in the order: [(PAEBOD)RuCl2] < [(MOABOD)RuCl2] < [(BZEBOD)RuCl2] < [(METBOD)RuCl2]. Furthermore, in vitro anti-proliferative activity was investigated against three human cancer cell lines: renal cancer cell (TK-10), melanoma cancer cell (UACC-62) and breast cancer cell (MCF-7) by SRB assay. PMID:26742030

  11. Ruthenium(III Complexes of Heterocyclic Tridentate (ONN Schiff Base: Synthesis, Characterization and its Biological Properties as an Antiradical and Antiproliferative Agent

    Directory of Open Access Journals (Sweden)

    Ikechukwu P. Ejidike

    2016-01-01

    Full Text Available The current work reports the synthesis, spectroscopic studies, antiradical and antiproliferative properties of four ruthenium(III complexes of heterocyclic tridentate Schiff base bearing a simple 2′,4′-dihydroxyacetophenone functionality and ethylenediamine as the bridging ligand with RCHO moiety. The reaction of the tridentate ligands with RuCl3·3H2O lead to the formation of neutral complexes of the type [Ru(LCl2(H2O] (where L = tridentate NNO ligands. The compounds were characterized by elemental analysis, UV-vis, conductivity measurements, FTIR spectroscopy and confirmed the proposed octahedral geometry around the Ru ion. The Ru(III compounds showed antiradical potentials against 2,2-Diphenyl-1-Picrylhydrazyl (DPPH and 2,2′-azinobis-(3-ethylbenzothiazoline-6-sulfonic acid (ABTS radicals, with DPPH scavenging capability in the order: [(PAEBODRuCl2] > [(BZEBODRuCl2] > [(MOABODRuCl2] > [Vit. C] > [rutin] > [(METBODRuCl2], and ABTS radical in the order: [(PAEBODRuCl2] < [(MOABODRuCl2] < [(BZEBODRuCl2] < [(METBODRuCl2]. Furthermore, in vitro anti-proliferative activity was investigated against three human cancer cell lines: renal cancer cell (TK-10, melanoma cancer cell (UACC-62 and breast cancer cell (MCF-7 by SRB assay.

  12. Final Report. Fumex-III. Improvement of Models Used for Fuel Behaviour Simulation

    International Nuclear Information System (INIS)

    Kulacsy, Katalin

    2013-01-01

    The FUMEX-III coordinated research programme organised by the IAEA was the first FUMEX exercise in which AEKI (Hungarian Academy of Sciences KFKI Atomic Energy Research Institute) took part with the partial support of Paks NPP. The aim of the participation was to test the code FUROM developed at AEKI against not only measurements but also other fuel behaviour simulation codes, to share and discuss modelling experience and issues, and to establish acquaintance with fuel modellers in other countries. Among the numerous cases proposed for the programme, AEKI chose to simulate normal operation up to high burn-up and ramp tests, with special interest in VVER rods and PWR rods with annular pellets. The US PWR 16x16, the SPC RE GINNA, the Kola3-MIR, the IFA-519.9 cases and the AREVA idealised rod were thus selected. The present Final Report gives a short description of the FUROM models relevant to the selected cases, presents the results for the 5 cases and summarises the conclusions of the FUMEX-III programme. The input parameters used for the simulations can be found in the Appendix at the end of the Report. Observations concerning the IFPE datasets are collected for each dataset in their respective Sections for possible use in the IFPE database. (author)

  13. PENGEMBANGAN MODEL UNTUK SIMULASI KESELAMATAN REAKTOR PWR 1000 MWe GENERASI III+ MENGGUNAKAN PROGRAM KOMPUTER RELAP5

    Directory of Open Access Journals (Sweden)

    Andi Sofrany Ekariansyah

    2015-04-01

    Full Text Available Reaktor daya PWR AP1000 yang didesain oleh Westinghouse adalah reaktor Generasi III+ pertama yang telah menerima persetujuan desain dari U.S. Nuclear Regulatory Commission (NRC. Saat ini utilitas China telah memulai pembangunan beberapa unit AP1000 di dua tapak terpilih untuk rencana operasi pada 2013-2015. AP1000 sebagai desain PWR berdasarkan teknologi teruji dari desain PWR lainnya yang dibuat oleh Westinghouse dengan penguatan pada sistem keselamatan pasif dengan demikian dapat dipertimbangkan untuk dibangun di Indonesia bila mengacu pada persyaratan pada PP 43/2006 mengenai Perijinan Reaktor Nuklir. Namun demikian, desain tersebut perlu diverifikasi oleh Technical Support Organization (TSO independen sebelum dapat dibangun di Indonesia. Verifikasi dapat dilakukan menggunakan paket program RELAP5 dalam bentuk analisis kecelakaan. Selama ini analisis kecelakaan PLTN dilakukan untuk tipe PWR 1000 MWe dari generasi II atau tipe konvensional. Mengingat saat ini referensi yang menggambarkan teknologi AP1000 yang menyertakan teknologi keselamatan pasif sudah tersedia maka dilakukan kegiatan pemodelan yang nantinya dapat digunakan untuk melakukan analisis kecelakaan. Metode pengembangan model mengacu pada pedoman IAEA yang terdiri dari pengumpulan data instalasi, pengembangan engineering data dan penyusunan input deck, verifikasi dan validasi data input. Model yang berhasil dikembangkan secara umum telah mewakili sistem AP1000 secara keseluruhan dan dianggap sebagai model dasar. Model tersebut telah diverifikasi dan divalidasi dengan data desain yang terdapat pada referensi dimana respon parameter termohidraulika menunjukkan perbedaan hasil ± 3% selain untuk parameter penurunan tekanan teras yang lebih rendah 13%. Sebagai model dasar, input deck yang diperoleh dapat dikembangkan lebih lanjut dengan mengintegrasikan pemodelan sistem keselamatan, sistem proteksi, dan sistem kendali yang spesifik AP1000 untuk keperluan simulasi keselamatan yang lebih

  14. ADAPTIVE TEXTURE SYNTHESIS FOR LARGE SCALE CITY MODELING

    Directory of Open Access Journals (Sweden)

    G. Despine

    2015-02-01

    Full Text Available Large scale city models textured with aerial images are well suited for bird-eye navigation but generally the image resolution does not allow pedestrian navigation. One solution to face this problem is to use high resolution terrestrial photos but it requires huge amount of manual work to remove occlusions. Another solution is to synthesize generic textures with a set of procedural rules and elementary patterns like bricks, roof tiles, doors and windows. This solution may give realistic textures but with no correlation to the ground truth. Instead of using pure procedural modelling we present a method to extract information from aerial images and adapt the texture synthesis to each building. We describe a workflow allowing the user to drive the information extraction and to select the appropriate texture patterns. We also emphasize the importance to organize the knowledge about elementary pattern in a texture catalogue allowing attaching physical information, semantic attributes and to execute selection requests. Roofs are processed according to the detected building material. Façades are first described in terms of principal colours, then opening positions are detected and some window features are computed. These features allow selecting the most appropriate patterns from the texture catalogue. We experimented this workflow on two samples with 20 cm and 5 cm resolution images. The roof texture synthesis and opening detection were successfully conducted on hundreds of buildings. The window characterization is still sensitive to the distortions inherent to the projection of aerial images onto the facades.

  15. Adaptive Texture Synthesis for Large Scale City Modeling

    Science.gov (United States)

    Despine, G.; Colleu, T.

    2015-02-01

    Large scale city models textured with aerial images are well suited for bird-eye navigation but generally the image resolution does not allow pedestrian navigation. One solution to face this problem is to use high resolution terrestrial photos but it requires huge amount of manual work to remove occlusions. Another solution is to synthesize generic textures with a set of procedural rules and elementary patterns like bricks, roof tiles, doors and windows. This solution may give realistic textures but with no correlation to the ground truth. Instead of using pure procedural modelling we present a method to extract information from aerial images and adapt the texture synthesis to each building. We describe a workflow allowing the user to drive the information extraction and to select the appropriate texture patterns. We also emphasize the importance to organize the knowledge about elementary pattern in a texture catalogue allowing attaching physical information, semantic attributes and to execute selection requests. Roofs are processed according to the detected building material. Façades are first described in terms of principal colours, then opening positions are detected and some window features are computed. These features allow selecting the most appropriate patterns from the texture catalogue. We experimented this workflow on two samples with 20 cm and 5 cm resolution images. The roof texture synthesis and opening detection were successfully conducted on hundreds of buildings. The window characterization is still sensitive to the distortions inherent to the projection of aerial images onto the facades.

  16. Synthesis, characterization and interaction of N,N'-dipyridoxyl (1,4-butanediamine) Co(III) salen complex with DNA and HSA

    Science.gov (United States)

    Janati Fard, F.; Mashhadi Khoshkhoo, Z.; Mirtabatabaei, H.; Housaindokht, M. R.; Jalal, R.; Eshtiagh Hosseini, H.; Bozorgmehr, M. R.; Esmaeili, A. A.; Javan Khoshkholgh, M.

    2012-11-01

    Co(III) salen complex with N,N'-dipyridoxyl (1,4-butanediamine) Schiff-base ligand as tetradentate ligand was synthesized and characterized by the elemental and spectroscopic analysis. The interaction of this complex with calf thymus DNA (ct DNA) has been investigated in vitro using UV absorption, fluorescence spectroscopy, thermal denaturation and gel electrophoresis techniques. The binding constant has been estimated to be 1 × 104 M-1 using UV absorption. The addition of ct DNA to Co(III) salen solution resulted in a fluorescence quenching. The binding constant and site size binding have been calculated in connection with other experimental observations show that the interactive model between Co(III) salen and ct DNA is an intercalative one. The interaction between plasmid DNA (pTZ57R DNA) and this complex is confirmed by gel electrophoresis studies. Furthermore, the interaction between HSA and Co(III) salen complex was investigated by UV absorption, fluorescence spectroscopy and molecular modeling. The binding constant for the interaction of this complex with HSA were found to be 3.854 × 104 M-1 using UV absorption, which was in good agreement with the binding constant obtained from fluorescence method (3.866 × 104 M-1). The binding distance between HSA and this complex was estimated to be 2.48 nm according to Förster theory of non-radioactive energy transfer. Molecular modeling studies suggested that hydrophobic interaction was the predominant intermolecular forces stabilizing Co(III) complex-HSA system.

  17. The catalytic ozonization of model lignin compounds in the presence of Fe(III) ions

    Science.gov (United States)

    Ben'ko, E. M.; Mukovnya, A. V.; Lunin, V. V.

    2007-05-01

    The ozonization of several model lignin compounds (guaiacol, 2,6-dimethoxyphenol, phenol, and vanillin) was studied in acid media in the presence of iron(III) ions. It was found that Fe3+ did not influence the initial rate of the reactions between model phenols and ozone but accelerated the oxidation of intermediate ozonolysis products. The metal concentration dependences of the total ozone consumption and effective rate constants of catalytic reaction stages were determined. Data on reactions in the presence of oxalic acid as a competing chelate ligand showed that complex formation with Fe3+ was the principal factor that accelerated the ozonolysis of model phenols at the stage of the oxidation of carboxylic dibasic acids and C2 aldehydes formed as intermediate products.

  18. Synthesis, characterization, photophysical, and photochemical properties of novel zinc(II) and indium(III) phthalocyanines containing 2-phenylphenoxy units

    International Nuclear Information System (INIS)

    Ali, Haytham Elzien Alamin; Pişkin, Mehmet; Altun, Selçuk; Durmuş, Mahmut; Odabaş, Zafer

    2016-01-01

    The synthesis of highly soluble and non-aggregated peripherally/non-peripherally Zn and In(OAc) phthalocyanines was achieved by 3-/ and 4-(2-phenylphenoxy)phthalonitrile as starting materials. The novel compounds were characterized by elemental analyses, FT-IR, 1 H-NMR (for phthalonitriles), UV–vis and MALDI-TOF mass (for Pcs) spectroscopic techniques. Additionally, photophysical, photochemical and spectral properties of the phthalocyanines were reported. Especially, the indium(OAc) phthalocyanines showed good singlet oxygen quantum yields in DMSO and they can be appropriate candidates as Type II photosensitizers in photodynamic therapy (PDT) applications.

  19. Synthesis, characterization, photophysical, and photochemical properties of novel zinc(II) and indium(III) phthalocyanines containing 2-phenylphenoxy units

    Energy Technology Data Exchange (ETDEWEB)

    Ali, Haytham Elzien Alamin [Department of Chemistry, Marmara University, Istanbul 34722 (Turkey); University of Khartoum, Department of Chemistry, Faculty of Science, P.O. Box 321, Khartoum, 11115 (Sudan); Pişkin, Mehmet [Çanakkale Onsekiz Mart University, Vocational School of Technical Sciences, Department of Food Technology, Çanakkale 17100 (Turkey); Altun, Selçuk [Department of Chemistry, Marmara University, Istanbul 34722 (Turkey); Durmuş, Mahmut [Gebze Technical University, Department of Chemistry, P.O. Box 141, Gebze, Kocaeli 41400 (Turkey); Odabaş, Zafer, E-mail: zodabas@marmara.edu.tr [Department of Chemistry, Marmara University, Istanbul 34722 (Turkey)

    2016-05-15

    The synthesis of highly soluble and non-aggregated peripherally/non-peripherally Zn and In(OAc) phthalocyanines was achieved by 3-/ and 4-(2-phenylphenoxy)phthalonitrile as starting materials. The novel compounds were characterized by elemental analyses, FT-IR, {sup 1}H-NMR (for phthalonitriles), UV–vis and MALDI-TOF mass (for Pcs) spectroscopic techniques. Additionally, photophysical, photochemical and spectral properties of the phthalocyanines were reported. Especially, the indium(OAc) phthalocyanines showed good singlet oxygen quantum yields in DMSO and they can be appropriate candidates as Type II photosensitizers in photodynamic therapy (PDT) applications.

  20. Synthesis, crystal structures, and luminescent properties of two series' of new lanthanide (III) amino-carboxylate-phosphonates.

    Science.gov (United States)

    Zhou, Tian-Hua; Yi, Fei-Yan; Li, Pei-Xin; Mao, Jiang-Gao

    2010-02-01

    Hydrothermal reactions of lanthanide(III) chlorides with 4-HOOC-C(6)H(4)-CH(2)NHCH(2)PO(3)H(2) (H(3)L) at different ligand-to-metal (L/M) ratios afforded nine new lanthanide(III) carboxylate-phosphonates with two types of 3D network structures, namely, LnCl(HL)(H(2)O)(2) (Ln = Sm, 1; Eu, 2; Gd, 3; Tb, 4; Dy, 5; Er, 6) and [Ln(2)(HL)(H(2)L)(L)(H(2)O)(2)].4H(2)O (Ln = Nd, 7; Sm, 8; Eu, 9). Compounds 1-6 are isostructural and feature a 3D network in which the LnO(7)Cl polyhedra are interconnected by bridging CPO(3) tetrahedra into 2D inorganic layers parallel to the bc plane. These layers are further cross-linked by organic groups of the carboxylate-phosphonate ligands via the coordination of the carboxylate groups into a pillared-layered architecture. Compounds 7-9 are also isostructural and feature a 3D open-framework composed of 1D lanthanide(III) phosphonate inorganic slabs which are further bridged by organic groups of the carboxylate-phosphonate liagnds via the coordination of the carboxylate groups, forming large 1D tunnels along the b-axis which are filled by lattice water molecules. Luminescent measurements indicate that compounds 2, 4, and 5 show strong emission bands in red, green, and yellow light region, respectively. Magnetic properties of 2, 3, 5, and 7 have also been studied.

  1. SYNTHESIS AND PHYSICO-CHEMICAL STUDIES OF HETEROMETALLIC NITRILOTRIACETATES OF CHROMIUM(III WITH SOME 3d METALS

    Directory of Open Access Journals (Sweden)

    Victor Ciorne

    2006-06-01

    Full Text Available Heterometallic complexes of chromium (III with some 3d metals have been synthesized based on nitrilotriacetic acid (H3nta, like M(bpy2Cr2(OH2(nta2·nH2O, where M = Mn2+, Co2+, Ni2+ and Zn2+; bpy = α,α′- bipyridine; n = 8 or 9. Their chemical composition has been determined from the results of the elemental analysis and thermogravimetric study. The coordination modes of the nta3 ̄ ligand and the type of chemical bonds have been proposed basing on IR spectra.

  2. Modelling of the enzymatic kinetically controlled synthesis of cephalexin

    NARCIS (Netherlands)

    Schroën, C.G.P.H.; Fretz, C.B.; Bruin, de V.H.; Berendsen, W.; Moody, H.M.; Roos, E.C.; Roon, van J.L.; Kroon, P.J.; Strubel, M.; Janssen, A.E.M.; Tramper, J.

    2002-01-01

    In this study the influence of diffusion limitation on enzymatic kinetically controlled cephalexin synthesis from phenylglycine amide and 7-aminodeacetoxycephalosporinic acid (7-ADCA) was investigated systematically. It was found that if diffusion limitation occurred, both the synthesis/hydrolysis

  3. Evaluation of substitution monopole models for tire noise sound synthesis

    Science.gov (United States)

    Berckmans, D.; Kindt, P.; Sas, P.; Desmet, W.

    2010-01-01

    Due to the considerable efforts in engine noise reduction, tire noise has become one of the major sources of passenger car noise nowadays and the demand for accurate prediction models is high. A rolling tire is therefore experimentally characterized by means of the substitution monopole technique, suiting a general sound synthesis approach with a focus on perceived sound quality. The running tire is substituted by a monopole distribution covering the static tire. All monopoles have mutual phase relationships and a well-defined volume velocity distribution which is derived by means of the airborne source quantification technique; i.e. by combining static transfer function measurements with operating indicator pressure measurements close to the rolling tire. Models with varying numbers/locations of monopoles are discussed and the application of different regularization techniques is evaluated.

  4. Modelling, Synthesis, and Configuration of Networks-on-Chips

    DEFF Research Database (Denmark)

    Stuart, Matthias Bo

    This thesis presents three contributions in two different areas of network-on-chip and system-on-chip research: Application modelling and identifying and solving different optimization problems related to two specific network-on-chip architectures. The contribution related to application modelling...... is an analytical method for deriving the worst-case traffic pattern caused by an application and the cache-coherence protocol in a cache-coherent shared-memory system. The contributions related to network-on-chip optimization problems consist of two parts: The development and evaluation of six heuristics...... for solving the network synthesis problem in the MANGO network-on-chip, and the identification and formalization of the ReNoC configuration problem together with three heuristics for solving it....

  5. Modeling of composite synthesis in conditions of controlled thermal explosion

    Science.gov (United States)

    Kukta, Yaroslav; Knyazeva, Anna

    2017-12-01

    The paper proposes the model for the titanium-based composite synthesis from powders of titanium and carbon of non-stoichiometric composition. The model takes into account the mixture heating from chamber walls, the dependence of liquidus and solidus temperatures on the composition of reacting mixture and the formation of possible irreversible phases. The reaction retardation by the reaction product is taken into consideration in kinetic laws. As an example, the results of temperature and conversion level calculation are presented for the system Ti-C with the summary reaction for different temperatures of chamber walls heating. It was revealed that the reaction retardation being the reaction product can be the cause of incomplete conversion in the thermal explosion conditions. Non-stoichiometric composition leads to the conditions of degenerated mode when some additional heating is necessary to complete the reaction.

  6. Synthesis, structure, luminescent, and magnetic properties of carbonato-bridged Zn(II)2Ln(III)2 complexes [(μ4-CO3)2{Zn(II)L(n)Ln(III)(NO3)}2] (Ln(III) = Gd(III), Tb(III), Dy(III); L(1) = N,N'-bis(3-methoxy-2-oxybenzylidene)-1,3-propanediaminato, L(2) = N,N'-bis(3-ethoxy-2-oxybenzylidene)-1,3-propanediaminato).

    Science.gov (United States)

    Ehama, Kiyomi; Ohmichi, Yusuke; Sakamoto, Soichiro; Fujinami, Takeshi; Matsumoto, Naohide; Mochida, Naotaka; Ishida, Takayuki; Sunatsuki, Yukinari; Tsuchimoto, Masanobu; Re, Nazzareno

    2013-11-04

    Carbonato-bridged Zn(II)2Ln(III)2 complexes [(μ4-CO3)2{Zn(II)L(n)Ln(III)(NO3)}2]·solvent were synthesized through atmospheric CO2 fixation reaction of [Zn(II)L(n)(H2O)2]·xH2O, Ln(III)(NO3)3·6H2O, and triethylamine, where Ln(III) = Gd(III), Tb(III), Dy(III); L(1) = N,N'-bis(3-methoxy-2-oxybenzylidene)-1,3-propanediaminato, L(2) = N,N'-bis(3-ethoxy-2-oxybenzylidene)-1,3-propanediaminato. Each Zn(II)2Ln(III)2 structure possessing an inversion center can be described as two di-μ-phenoxo-bridged {Zn(II)L(n)Ln(III)(NO3)} binuclear units bridged by two carbonato CO3(2-) ions. The Zn(II) ion has square pyramidal coordination geometry with N2O2 donor atoms of L(n) and one oxygen atom of a bridging carbonato ion at the axial site. Ln(III) ion is coordinated by nine oxygen atoms consisting of four from the deprotonated Schiff-base L(n), two from a chelating nitrate, and three from two carbonate groups. The temperature-dependent magnetic susceptibilities in the range 1.9-300 K, field-dependent magnetization from 0 to 5 T at 1.9 K, and alternating current magnetic susceptibilities under the direct current bias fields of 0 and 1000 Oe were measured. The magnetic properties of the Zn(II)2Ln(III)2 complexes are analyzed on the basis of the dicarbonato-bridged binuclear Ln(III)-Ln(III) structure, as the Zn(II) ion with d(10) electronic configuration is diamagnetic. ZnGd1 (L(1)) and ZnGd2 (L(2)) show a ferromagnetic Gd(III)-Gd(III) interaction with J(Gd-Gd) = +0.042 and +0.028 cm(-1), respectively, on the basis of the Hamiltonian H = -2J(Gd-Gd)ŜGd1·ŜGd2. The magnetic data of the Zn(II)2Ln(III)2 complexes (Ln(III) = Tb(III), Dy(III)) were analyzed by a spin Hamiltonian including the crystal field effect on the Ln(III) ions and the Ln(III)-Ln(III) magnetic interaction. The Stark splitting of the ground state was so evaluated, and the energy pattern indicates a strong easy axis (Ising type) anisotropy. Luminescence spectra of Zn(II)2Tb(III)2 complexes were observed, while those

  7. Development and Implementation of Efficiency-Improving Analysis Methods for the SAGE III on ISS Thermal Model Originating

    Science.gov (United States)

    Liles, Kaitlin; Amundsen, Ruth; Davis, Warren; Scola, Salvatore; Tobin, Steven; McLeod, Shawn; Mannu, Sergio; Guglielmo, Corrado; Moeller, Timothy

    2013-01-01

    The Stratospheric Aerosol and Gas Experiment III (SAGE III) instrument is the fifth in a series of instruments developed for monitoring aerosols and gaseous constituents in the stratosphere and troposphere. SAGE III will be delivered to the International Space Station (ISS) via the SpaceX Dragon vehicle in 2015. A detailed thermal model of the SAGE III payload has been developed in Thermal Desktop (TD). Several novel methods have been implemented to facilitate efficient payload-level thermal analysis, including the use of a design of experiments (DOE) methodology to determine the worst-case orbits for SAGE III while on ISS, use of TD assemblies to move payloads from the Dragon trunk to the Enhanced Operational Transfer Platform (EOTP) to its final home on the Expedite the Processing of Experiments to Space Station (ExPRESS) Logistics Carrier (ELC)-4, incorporation of older models in varying unit sets, ability to change units easily (including hardcoded logic blocks), case-based logic to facilitate activating heaters and active elements for varying scenarios within a single model, incorporation of several coordinate frames to easily map to structural models with differing geometries and locations, and streamlined results processing using an Excel-based text file plotter developed in-house at LaRC. This document presents an overview of the SAGE III thermal model and describes the development and implementation of these efficiency-improving analysis methods.

  8. Chemical analysis of simulated high level waste glasses to support stage III sulfate solubility modeling

    Energy Technology Data Exchange (ETDEWEB)

    Fox, K. M. [Savannah River Site (SRS), Aiken, SC (United States). Savannah River National Lab. (SRNL)

    2016-03-17

    The U.S. Department of Energy (DOE), Office of Environmental Management (EM) is sponsoring an international, collaborative project to develop a fundamental model for sulfate solubility in nuclear waste glass. The solubility of sulfate has a significant impact on the achievable waste loading for nuclear waste forms within the DOE complex. These wastes can contain relatively high concentrations of sulfate, which has low solubility in borosilicate glass. This is a significant issue for low-activity waste (LAW) glass and is projected to have a major impact on the Hanford Tank Waste Treatment and Immobilization Plant (WTP). Sulfate solubility has also been a limiting factor for recent high level waste (HLW) sludge processed at the Savannah River Site (SRS) Defense Waste Processing Facility (DWPF). The low solubility of sulfate in glass, along with melter and off-gas corrosion constraints, dictate that the waste be blended with lower sulfate concentration waste sources or washed to remove sulfate prior to vitrification. The development of enhanced borosilicate glass compositions with improved sulfate solubility will allow for higher waste loadings and accelerate mission completion.The objective of the current scope being pursued by SHU is to mature the sulfate solubility model to the point where it can be used to guide glass composition development for DWPF and WTP, allowing for enhanced waste loadings and waste throughput at these facilities. A series of targeted glass compositions was selected to resolve data gaps in the model and is identified as Stage III. SHU fabricated these glasses and sent samples to SRNL for chemical composition analysis. SHU will use the resulting data to enhance the sulfate solubility model and resolve any deficiencies. In this report, SRNL provides chemical analyses for the Stage III, simulated HLW glasses fabricated by SHU in support of the sulfate solubility model development.

  9. Synthesis and characterization of a uranium(III) complex containing a redox-active 2,2'-bipyridine ligand.

    Science.gov (United States)

    Kraft, Steven J; Fanwick, Phillip E; Bart, Suzanne C

    2010-02-01

    Hydrotris(3,5-dimethylpyrazolyl)borate uranium(III) diiodide derivatives have been prepared as an entry into low-valent uranium chemistry with these ligands. The bis(tetrahydrofuran) adduct, Tp*UI(2)(THF)(2) (1) (Tp* = hydrotris(3,5-dimethylpyrazolyl)borate), was synthesized by addition of sodium hydrotris(3,5-dimethylpyrazolyl)borate (NaTp*) to an equivalent of UI(3)(THF)(4). Addition of 2,2'-bipyridine (2,2'-bpy) to 1 displaced the THF molecules producing Tp*UI(2)(2,2'-bpy) (2). Both derivatives were characterized by (1)H NMR and IR spectroscopies, magnetic measurements, and X-ray crystallography. Reduction of both species was attempted with two equivalents of potassium graphite. The reduction of 1 did not result in a clean product, but rather decomposition and ligand redistribution. However, compound 2 was reduced to form Tp*(2)U(2,2'-bpy), 3, which is composed of a uranium(III) ion with a radical monoanionic bipyridine ligand. This was confirmed by X-ray crystallography, which revealed distortions in the bond lengths of the bipyridine consistent with reduction. Further support was obtained by (1)H NMR spectroscopy, which showed resonances shifted far upfield, consistent with radical character on the 2,2'-bipyridine ligand. Future studies will explore the reactivity of this compound as well as the consequences for redox-activity in the bipyridine ligand.

  10. 2-(2′-Pyridyl)-4,6-diphenylphosphinine versus 2-(2′-Pyridyl)-4,6-diphenylpyridine: Synthesis, Characterization, and Reactivity of Cationic RhIII and IrIII Complexes Based on Aromatic Phosphorus Heterocycles

    NARCIS (Netherlands)

    de Krom, I.; Broeckx, L.E.E.; Lutz, M.; Müller, Christian

    2013-01-01

    The bidentate P,N hybrid ligand 1 allows access for the first time to novel cationic phosphinine-based RhIII and IrIII complexes, broadening significantly the scope of low-coordinate aromatic phosphorus heterocycles for potential applications. The coordination chemistry of 1 towards RhIII and IrIII

  11. Metabolic modeling of synthesis gas fermentation in bubble column reactors.

    Science.gov (United States)

    Chen, Jin; Gomez, Jose A; Höffner, Kai; Barton, Paul I; Henson, Michael A

    2015-01-01

    A promising route to renewable liquid fuels and chemicals is the fermentation of synthesis gas (syngas) streams to synthesize desired products such as ethanol and 2,3-butanediol. While commercial development of syngas fermentation technology is underway, an unmet need is the development of integrated metabolic and transport models for industrially relevant syngas bubble column reactors. We developed and evaluated a spatiotemporal metabolic model for bubble column reactors with the syngas fermenting bacterium Clostridium ljungdahlii as the microbial catalyst. Our modeling approach involved combining a genome-scale reconstruction of C. ljungdahlii metabolism with multiphase transport equations that govern convective and dispersive processes within the spatially varying column. The reactor model was spatially discretized to yield a large set of ordinary differential equations (ODEs) in time with embedded linear programs (LPs) and solved using the MATLAB based code DFBAlab. Simulations were performed to analyze the effects of important process and cellular parameters on key measures of reactor performance including ethanol titer, ethanol-to-acetate ratio, and CO and H2 conversions. Our computational study demonstrated that mathematical modeling provides a complementary tool to experimentation for understanding, predicting, and optimizing syngas fermentation reactors. These model predictions could guide future cellular and process engineering efforts aimed at alleviating bottlenecks to biochemical production in syngas bubble column reactors.

  12. Pedestal Temperature Model for Type III ELMy H-mode Plasma

    International Nuclear Information System (INIS)

    Buangam, W.; Suwanna, S.; Onjun, T.; Poolyarat, N.; Picha, R.; Singhsomroje, W.

    2009-07-01

    Full text: It is widely known that the improved performance of H-mode plasma results mainly from a formation of the pedestal, which is a narrow region of strong pressure gradient near the edge of plasma. A predictive capability for the conditions at the top of the pedestal is important, especially for predictive simulations of future experiments. New models for predicting the temperature values at the top of the pedestal for type III ELMy H-mode plasma are developed by using two different approaches: a theory-based approaches and an empirical approach. For a theory-based approach, a model is developed based on the calculation of thermal energy in the pedestal region and on accepted scaling laws of energy confinement time. For an empirical model, a scaling law for pedestal temperature in terms of plasma controlled parameters, such as plasma current, magnetic field, heating power, is deduced from experimental data. Predictions from these models are compared with experimental data from the Pedestal International Database. Statistical quantities, such as Root-Mean Square Error (RMSE) and offset values, are computed to quantify the predictive capability of the models. It is found that the theory-based model predicts the pedestal temperature values moderately well yielding RMSE between 30% and 40%. The IPB98(y,3) scaling law yields with best agreement with RMSE of 30.4%. The empirical model predicts the pedestal temperature value with better agreement, yield RMSE of 25.9%

  13. Auralization of Accelerating Passenger Cars Using Spectral Modeling Synthesis

    Directory of Open Access Journals (Sweden)

    Reto Pieren

    2015-12-01

    Full Text Available While the technique of auralization has been in use for quite some time in architectural acoustics, the application to environmental noise has been discovered only recently. With road traffic noise being the dominant noise source in most countries, particular interest lies in the synthesis of realistic pass-by sounds. This article describes an auralizator for pass-bys of accelerating passenger cars. The key element is a synthesizer that simulates the acoustical emission of different vehicles, driving on different surfaces, under different operating conditions. Audio signals for the emitted tire noise, as well as the propulsion noise are generated using spectral modeling synthesis, which gives complete control of the signal characteristics. The sound of propulsion is synthesized as a function of instantaneous engine speed, engine load and emission angle, whereas the sound of tires is created in dependence of vehicle speed and emission angle. The sound propagation is simulated by applying a series of time-variant digital filters. To obtain the corresponding steering parameters of the synthesizer, controlled experiments were carried out. The tire noise parameters were determined from coast-by measurements of passenger cars with idling engines. To obtain the propulsion noise parameters, measurements at different engine speeds, engine loads and emission angles were performed using a chassis dynamometer. The article shows how, from the measured data, the synthesizer parameters are calculated using audio signal processing.

  14. Chromium(III) Complex Obtained from Dipicolinic Acid: Synthesis, Characterization, X-Ray Crystal Structure and Electrochemical Studies

    Energy Technology Data Exchange (ETDEWEB)

    Ghasemi, Khaled; Rezvani, Ali Reza; Ghasemi, Fatemeh [Univ. of Sistan and Baluchestan, Zahedan (Iran, Islamic Republic of); Razak, Ibrahim Abdul; Rosli, Mohd Mustaqim [Universiti Sains Malaysia, Penang (Malaysia)

    2013-10-15

    The synthesis, X-ray crystallography, spectroscopic (IR, UV-vis), and electrochemical properties of the title compound, [H{sub 3}O][Cr(dipic){sub 2}] [H{sub 3}O{sup +}.Cl{sup -}] (1), (H{sub 2}dipic = 2,6-pyridinedicarboxylic acid), are reported. This complex crystallizes in the monoclinic space group Cc with a = 14.9006(10) A, b = 12.2114(8) A, c = 8.6337(6) A, α = 90.00 .deg., β = 92.7460(10) .deg., γ = 90.00 .deg., and V = 1569.16(18) A3 with Z = 4. The hydrogen bonding and noncovalent interactions play roles in the stabilization of the structure. In order to gain a better understanding of the most important geometrical parameters in the structure of the complex, atoms in molecules (AIM) method at B3LYP/6-31G level of theory has been employed.

  15. PARDISEKO III

    International Nuclear Information System (INIS)

    Jordan, H.; Sack, C.

    1975-05-01

    This report gives a detailed description of the latest version of the PARDISEKO code, PARDISEKO III, with particular emphasis on the numerical and programming methods employed. The physical model and its relation to nuclear safety as well as a description and the results of confirming experiments are treated in detail in the Karlsruhe Nuclear Research Centre report KFK-1989. (orig.) [de

  16. Synthesis, characterization and magnetic properties of novel μ-oxamido heterodinuclear copper(II) - lanthanide(III) complexes

    International Nuclear Information System (INIS)

    Li, Y.T.; Miao, M.M.; Liao, D.Z.; Jiang, Z.H.; Wang, G.L.

    1995-01-01

    Six novel μ-oxamido heterobinuclear complexes have been prepared and identified as Cu(oxpn)Ln(L) 2 (ClO 4 ) 3 , where oxpn denotes the N, N'-bis(3-aminopropyl)oxamido dianion, L, 1,10-phenanthroline (phen) and Ln stands for La, Nd, Gd, Tb, Ho, Er. The complexes Cu(oxpn)Gd(oxpn)Gd(phen) 2 (ClO 4 ) 3 were characterized with variable temperature magnetic susceptibility (4-300 K). The exchange integral J (Cu-Gd) was found to be 2.03 cm -1 . The result is commensurate with ferromagnetic interaction between the adjacent metal ions. One plausible mechanism that can cause a ferromagnetic coupling between Gd(III) and Cu(II) is also discussed in terms of spin polarized. (author). 32 refs, 3 figs, 3 tabs

  17. Synthesis and novel fluorescence phenomenon of terbium(III) complex with N, N',N' -tris (2-benzimidazolmethyl) amine

    International Nuclear Information System (INIS)

    Yang, Tianlin; Gao, Min; Yang, Jinhui; Qin, Wenwu

    2010-01-01

    A benzimidazole ligand with a tripodal structure, N, N', N' -tris (2-benzimidazolmethyl) amine, and its terbium (III) complex has been synthesized. The complex has been characterized by element analysis, IR spectra, mass spectra, thermal analysis and molar conductivity. The terbium ion is found to coordinate with the nitrogen atoms (= N-) of imidazole ring and the bridgehead nitrogen atom. The fluorescence properties of the complex in aqueous solutions have been studied. Under excitation of UV light, the complex exhibits characteristic fluorescence of terbium ion. The luminescence of terbium complex in aqueous solutions is strongly enhanced by H + concentration. This phenomenon makes the new complex favorable for use in fluorescence switches and sensors. The mechanism of the fluorescence enhancement by protonation of the nitrogen atoms (-NH-) of imidazole ring is due to the suppressed photoinduced electron transfer fluorescence quenching on addition of acid. (author)

  18. Chlorobis(2,2,2-trifluoroethoxy) and dichloro(2,2,2-trifluoroethoxy)-vanadium(III): synthesis and coordination chemistry

    International Nuclear Information System (INIS)

    Chadha, S.L.; Uppal, K.

    1987-01-01

    VCl(OCH 2 CF 3 ) 2 and VCl 2 (OCH 2 CF 3 ) have been synthesised. They form complexes with monodentate oxygen or nitrogen donor ligands. The magnetic moments for these complexes indicate antiferromagnetic interactions and their electronic spectra are consistent with octahedral coordination of V(III) involving chloride, organoxy ions and the ligands. The i.r. spectra support the alkoxy-bridged structure for these complexes in which the ligands are probably cis to each other. 1 H nmr spectrum of VCl(OCH 2 CF 3 ) 2 shows a sharp quartet suggesting a sharp exchange of terminal and bridging alkoxy groups. 19 F nmr spectra of the parent compounds also show a single sharp band. The mass spectra suggest a dimeric form for both compounds in vapour phase

  19. Cerium(III) pivalate [Ce(Piv)3(HPiv)3]2: synthesis, crystal structure, and thermal stability

    International Nuclear Information System (INIS)

    Khudyakov, M.Yu.; Kuz'mina, N.P.; Pisarevskij, A.P.; Martynenko, L.I.

    2002-01-01

    Complex [Ce(Piv) 3 (HPiv) 3 ] 2 was prepared by precipitation of cerium(III) nitrate aqueous solution with salt NH 4 (Piv) (HPiv = pivalic acid) and subsequent recrystallization from 5% HPiv solution in hexane. According to data of X-ray diffraction analysis and IR spectroscopy crystal structure of the complex is built of centrally symmetric dimers, in which cerium atoms are bound by four bridge pivalate ligands. Thermal analysis suggests that heating of the complex in nitrogen atmosphere results first in splitting off six HPiv molecules in the range of 90-190 deg C and then in thermolysis of Ce(Piv) 3 formed at 290-450 deg C. Sublimation of Ce(Piv) 3 occurs in the range of 290-350 deg C along with thermolysis during heating in vacuum (0.01 mm Hg), which permits preparing CeO 2 films by the method of chemical precipitation from gaseous phase [ru

  20. Synthesis, photophysical and electrochemical properties, and protein-binding studies of luminescent cyclometalated iridium(III) bipyridine estradiol conjugates.

    Science.gov (United States)

    Lo, Kenneth Kam-Wing; Zhang, Kenneth Yin; Chung, Chi-Keung; Kwok, Karen Ying

    2007-01-01

    A new series of luminescent cyclometalated iridium(III) bipyridine estradiol conjugates [Ir(N-C)2(N-N)](PF6) (N-N = 5-(4-(17alpha-ethynylestradiolyl)phenyl)-2,2'-bipyridine, bpy-est, HN-C = 2-phenylpyridine, Hppy (1 a), 1-phenylpyrazole, Hppz (2 a), 7,8-benzoquinoline, Hbzq (3 a), 2-phenylquinoline, Hpq (4 a), 2-((1,1'-biphenyl)-4-yl)benzothiazole, Hbsb (5 a); N-N = 4-(N-(6-(4-(17alpha-ethynylestradiolyl)benzoylamino)hexyl)aminocarbonyl)-4'-methyl-2,2'-bipyridine, bpy-C6-est, HN-C = Hppy (1 b), Hppz (2 b), Hbzq (3 b), Hpq (4 b), Hbsb (5 b)) was synthesized, characterized, and their photophysical and electrochemical properties studied. Upon photoexcitation, all the complexes displayed intense and long-lived emission in fluid solutions at 298 K and in low-temperature glass. The emission of complexes 1 a-3 a and 1 b-3 b was assigned to a triplet metal-to-ligand charge-transfer ((3)MLCT) (dpi(Ir)-->pi*(bpy-est and N-C-)) state mixed with some triplet intraligand ((3)IL) (pi-->pi*) (N-C- and N-N) character. However, the emissive states of the pq- and bsb- complexes 4 a, 4 b, 5 a, and 5 b showed substantial (3)IL (pi-->pi*) (pq-/bsb-) character. The lipophilicity of all the complexes was determined by reversed-phase HPLC. Upon binding to estrogen receptor alpha, all of these iridium(III) estradiol conjugates exhibited emission enhancement and lifetime extension, rendering them a novel series of luminescent probes for this receptor.

  1. Steady Modeling for an Ammonia Synthesis Reactor Based on a Novel CDEAS-LS-SVM Model

    Directory of Open Access Journals (Sweden)

    Zhuoqian Liu

    2014-01-01

    Full Text Available A steady-state mathematical model is built in order to represent plant behavior under stationary operating conditions. A novel modeling using LS-SVR based on Cultural Differential Evolution with Ant Search is proposed. LS-SVM is adopted to establish the model of the net value of ammonia. The modeling method has fast convergence speed and good global adaptability for identification of the ammonia synthesis process. The LS-SVR model was established using the above-mentioned method. Simulation results verify the validity of the method.

  2. Green synthesis of cobalt (II, III) oxide nanoparticles using Moringa Oleifera natural extract as high electrochemical electrode for supercapacitors

    Science.gov (United States)

    Matinise, N.; Mayedwa, N.; Fuku, X. G.; Mongwaketsi, N.; Maaza, M.

    2018-05-01

    The research work involved the development of a better, inexpensive, reliable, easily and accurate way for the fabrication of Cobalt (II, III) oxide (Co3O4) nanoparticles through a green synthetic method using Moringa Oleifera extract. The electrochemical activity, crystalline structure, morphology, isothermal behaviour and optical properties of Co3O4 nanoparticles were studied using various characterization techniques. The X-ray diffraction (XRD) and Energy Dispersive X-ray Spectroscopy (EDS) analysis confirmed the formation of Co3O4 nanoparticles. The pseudo-capacitor behaviour of spinel Co3O4 nanoparticles on Nickel foam electrode was investigated by cyclic voltammetry (CV), galvanostatic charge-discharge (GCD) and electrochemical impedance spectroscopy (EIS) in 3M KOH solution. The CV curve revealed a pairs of redox peaks, indicating the pseudo-capacitive characteristics of the Ni/Co3O4 electrode. EIS results showed a small semicircle and Warburg impedance, indicating that the electrochemical process on the surface electrode is kinetically and diffusion controlled. The charge-discharge results indicating that the specific capacitance Ni/Co3O4 electrode is approximately 1060 F/g at a discharge current density of at 2 A/g.

  3. Hydrothermal synthesis, structure, heterogeneous catalytic activity and photoluminescent properties of a novel homoleptic Sm(III)-organic framework

    Energy Technology Data Exchange (ETDEWEB)

    Ay, Burak [Department of Chemistry, Arts and Science Faculty,Çukurova University, 01330 Adana (Turkey); Yildiz, Emel, E-mail: eeyildiz@cu.edu.tr [Department of Chemistry, Arts and Science Faculty,Çukurova University, 01330 Adana (Turkey); Felts, Ashley C.; Abboud, Khalil A. [Department of Chemistry, University of Florida, Gainesville, FL 32611 (United States)

    2016-12-15

    A novel metal-organic framework, (H{sub 2}pip){sub n}[Sm{sub 2}(pydc){sub 4}(H{sub 2}O){sub 2}]{sub n} (1) (H{sub 2}pydc=2,6-pyridinedicarboxylic acid, H{sub 2}pip=piperazine) has been synthesized under hydrothermal conditions and characterized by the elemental analysis, inductively coupled plasma (ICP) spectrometer, fourier transform infrared (FT-IR) spectra, thermogravimetric analysis (TGA), single crystal X-ray diffraction analysis and powder X-ray diffraction (PXRD). The structure of 1 was determined to be three-dimensional, linked along Sm-O-Sm chains. The asymmetric unit consisted of one singly anionic fragment consisting of Sm(III) coordinated to two H{sub 2}pydc ligands and one water, and one half of a protonated H{sub 2}pip, which sits on an inversion center. 1 exhibited luminescence emission bands at 534 nm at room temperature when excited at 440 nm. Its thermal behavior and catalytic performance were investigated and the selectivity was measured as 100% for the oxidation of thymol to thymoquinone. - Graphical abstract: A novel 3D lanthanide-organic framework has been synthesized under hydrothermal conditions. The thermal behavior and catalytic performance of 1 were investigated and its selectivity was measured as 100% for the oxidation of thymol to thymoquinone.

  4. Synthesis, Structural Characterization and Antimicrobial Activity of Cu(II and Fe(III Complexes Incorporating Azo-Azomethine Ligand

    Directory of Open Access Journals (Sweden)

    Mohammad Azam

    2018-04-01

    Full Text Available We are reporting a novel azo-azomethine ligand, HL and its complexes with Cu(II and Fe(III ions. The ligand and its complexes are characterized by various physico-chemical techniques using C,H,N analyses, FT-IR, 1H-NMR, ESI-MS and UV-Vis studies. TGA analyses reveal complexes are sufficiently stable and undergo two-step degradation processes. The redox behavior of the complexes was evaluated by cyclic voltammetry. Furthermore, the ligand and its complexes were tested for antimicrobial activity against bacterial and fungal strains by determining inhibition zone, minimal inhibitory concentration (MIC and minimal bactericidal concentration (MBC. The complexes showed moderate antimicrobial activity when tested against Gram +ve and Gram −ve bacterial strains. To obtain insights into the structure of ligand, DFT studies are recorded. The results obtained are quite close to the experimental results. In addition, the energy gap, chemical hardness, softness, electronegativity, electrophilic index and chemical potential were calculated using HOMO, LUMO energy value of ligand.

  5. Green rusts synthesis by coprecipitation of Fe II-Fe III ions and mass-balance diagram

    Science.gov (United States)

    Ruby, Christian; Aïssa, Rabha; Géhin, Antoine; Cortot, Jérôme; Abdelmoula, Mustapha; Génin, Jean-Marie

    2006-06-01

    A basic solution is progressively added to various mixed Fe II-Fe III solutions. The nature and the relative quantities of the compounds that form can be visualised in a mass-balance diagram. The formation of hydroxysulphate green rust {GR( SO42-)} is preceded by the precipitation of a sulphated ferric basic salt that transforms in a badly ordered ferric oxyhydroxide. Then octahedrally coordinated Fe II species and SO42- anions are adsorbed on the FeOOH surface and GR( SO42-) is formed at the solid/solution interface. By using the same method of preparation, other types of green rust were synthesised, e.g. hydroxycarbonate green rust {GR( CO32-)}. Like other layered double hydroxides, green rusts obey the general chemical formula [ṡ[ṡmHO]x+ with x⩽1/3. Al-substituted hydroxysulphate green rust consists of small hexagonal crystals with a lateral size ˜50 nm, which is significantly smaller than the size of the GR( SO42-) crystals (˜500 nm). To cite this article: C. Ruby et al., C. R. Geoscience 338 (2006).

  6. Synthesis, characterization and properties of novel amide derivatives based open-chain crown ether and their Tb (III) complexes

    International Nuclear Information System (INIS)

    Liu, Yanhong; He, Wei; Yang, Zehui; Chen, Yanwen; Wang, Xinwei; Guo, Dongcai

    2015-01-01

    Six amide-based open-chain crown ether and their solid complexes with terbium nitrates were synthesized. The target complexes were characterized by elemental analysis, mass spectra, EDTA titrimetric analysis, thermal analysis, molar conductivity, infrared spectra and UV–vis spectra. Luminescence properties of the ligands and the corresponding complexes in solid were studied. The results showed that the introduction of electron-donating group to the ligand enhanced the luminescence intensity of the corresponding complex, but electron-withdrawing group conversely. Meanwhile, among all complexes, the luminescence quantum yield of the complex Tb(NO 3 ) 3 Y 1 was highest up to 0.76. Electrochemical properties were also investigated, and the results showed that the introduction of electron-donating group to the ligand enhanced the highest occupied molecular orbit (HOMO) and the lowest unoccupied molecular orbit (LUMO) energy level, but electron-withdrawing group conversely. And these target complexes may possibly be useful for studying in organic light-emitting devices field. - Highlights: • Novel amide derivatives based open-chain crown ether and their Tb (III) complexes were prepared and characterized. • The target complexes presented high thermodynamic stability. • Influence of the substituent on luminescence intensity and electrochemical property were discussed

  7. Development of a hydrogen diffusion gothic model of MARK III-containment

    Energy Technology Data Exchange (ETDEWEB)

    Hung, Zhen-Yu [National Tsing Hua Univ., Dept. of Engineering and System Science, Hsinchu, Taiwan (China); Huang, Yu-Kai; Pei, Bau-Shei [National Tsing Hua Univ., Inst. of Nuclear Engineering Science, Hsinchu, Taiwan (China); Hsu, Wen-Sheng [National Tsing Hua Univ., Nuclear Science and Technology Development Center, Hsinchu, Taiwan (China); Chen, Yen-Shu [Institute of Nuclear Energy Research, Nuclear Engineering Div., Taiyuan County, Taiwan (China)

    2015-07-15

    The accident that occurred at the Fukushima Daiichi Nuclear Power Plant is a reminder of the danger of hydrogen explosion within a reactor building. Sufficiently high hydrogen concentration may cause an explosion that could damage the structure, resulting in the release of radioisotopes into the environment. In the first part of this study, a gas diffusion experiment was performed, in which helium was used as the working fluid. An analytical model was also developed using the GOTHIC code and the model predictions of the helium distribution were found to be in good agreement with the experimentally measured data. In the second part of the study, a model of the Mark III containment of the Kuosheng Plant in Taiwan was developed, and was applied to a long-term station blackout (SBO) accident similar to that of the Fukushima plant. The hydrogen generation was calculated using the Modular Accident Analysis Program and was used as the boundary condition for the GOTHIC containment model. The simulation results revealed that the hydrogen concentration at the first floor of the wetwell in the containment reached 4 % 9.7 h after the accident. This indicated the possibility of dangerous conditions inside the containment. Although active hydrogen ignitors are already installed in the Kuosheng plant, the findings of this study indicate that it may be necessary to add passive recombiners to prolong an SBO event.

  8. Development of a hydrogen diffusion gothic model of MARK III-containment

    International Nuclear Information System (INIS)

    Hung, Zhen-Yu; Huang, Yu-Kai; Pei, Bau-Shei; Hsu, Wen-Sheng; Chen, Yen-Shu

    2015-01-01

    The accident that occurred at the Fukushima Daiichi Nuclear Power Plant is a reminder of the danger of hydrogen explosion within a reactor building. Sufficiently high hydrogen concentration may cause an explosion that could damage the structure, resulting in the release of radioisotopes into the environment. In the first part of this study, a gas diffusion experiment was performed, in which helium was used as the working fluid. An analytical model was also developed using the GOTHIC code and the model predictions of the helium distribution were found to be in good agreement with the experimentally measured data. In the second part of the study, a model of the Mark III containment of the Kuosheng Plant in Taiwan was developed, and was applied to a long-term station blackout (SBO) accident similar to that of the Fukushima plant. The hydrogen generation was calculated using the Modular Accident Analysis Program and was used as the boundary condition for the GOTHIC containment model. The simulation results revealed that the hydrogen concentration at the first floor of the wetwell in the containment reached 4 % 9.7 h after the accident. This indicated the possibility of dangerous conditions inside the containment. Although active hydrogen ignitors are already installed in the Kuosheng plant, the findings of this study indicate that it may be necessary to add passive recombiners to prolong an SBO event.

  9. Divertor modelling for conceptual studies of tokamak fusion reactor FDS-III

    International Nuclear Information System (INIS)

    Chen Yiping; Liu Songlin

    2010-01-01

    Divertor modelling for the conceptual studies of tokamak fusion reactor FDS-III was carried out by using the edge plasma code package B2.5-Eirene (SOLPS5.0). The modelling was performed by taking real MHD equilibrium and divertor geometry of the reactor into account. The profiles of plasma temperature, density and heat fluxes in the computational region and at the target plates have been obtained. The modelling results show that, with the fusion power P fu =2.6 GW and the edge density N edge =6.0x10 19 l/m 3 , the peak values of electron and ion heat fluxes at the outer target plate of divertor are respectively 93.92 MW/m 2 and 58.50 MW/m 2 . According to the modelling results it is suggested that some methods for reducing the heat fluxes at the target plates should be used in order to get acceptable level of power flux at the target plates for the divertor design of the reactor.

  10. Homeostatic mechanisms in dopamine synthesis and release: a mathematical model

    Directory of Open Access Journals (Sweden)

    Nijhout H Frederik

    2009-09-01

    Full Text Available Abstract Background Dopamine is a catecholamine that is used as a neurotransmitter both in the periphery and in the central nervous system. Dysfunction in various dopaminergic systems is known to be associated with various disorders, including schizophrenia, Parkinson's disease, and Tourette's syndrome. Furthermore, microdialysis studies have shown that addictive drugs increase extracellular dopamine and brain imaging has shown a correlation between euphoria and psycho-stimulant-induced increases in extracellular dopamine 1. These consequences of dopamine dysfunction indicate the importance of maintaining dopamine functionality through homeostatic mechanisms that have been attributed to the delicate balance between synthesis, storage, release, metabolism, and reuptake. Methods We construct a mathematical model of dopamine synthesis, release, and reuptake and use it to study homeostasis in single dopaminergic neuron terminals. We investigate the substrate inhibition of tyrosine hydroxylase by tyrosine, the consequences of the rapid uptake of extracellular dopamine by the dopamine transporters, and the effects of the autoreceoptors on dopaminergic function. The main focus is to understand the regulation and control of synthesis and release and to explicate and interpret experimental findings. Results We show that the substrate inhibition of tyrosine hydroxylase by tyrosine stabilizes cytosolic and vesicular dopamine against changes in tyrosine availability due to meals. We find that the autoreceptors dampen the fluctuations in extracellular dopamine caused by changes in tyrosine hydroxylase expression and changes in the rate of firing. We show that short bursts of action potentials create significant dopamine signals against the background of tonic firing. We explain the observed time courses of extracellular dopamine responses to stimulation in wild type mice and mice that have genetically altered dopamine transporter densities and the observed

  11. Dynamic Model of an Ammonia Synthesis Reactor Based on Open Information

    OpenAIRE

    Jinasena, Asanthi; Lie, Bernt; Glemmestad, Bjørn

    2016-01-01

    Ammonia is a widely used chemical, hence the ammonia manufacturing process has become a standard case study in the scientific community. In the field of mathematical modeling of the dynamics of ammonia synthesis reactors, there is a lack of complete and well documented models. Therefore, the main aim of this work is to develop a complete and well documented mathematical model for observing the dynamic behavior of an industrial ammonia synthesis reactor system. The model is complete enough to ...

  12. Ultrasound assisted synthesis of nanocrystalline zinc oxide: Experiments and modelling

    Energy Technology Data Exchange (ETDEWEB)

    Hosni, Mongia [Laboratoire des Sciences des Procédés et des Matériaux, LSPM-CNRS, Université Paris 13, 99 av. J.B. Clément, 93430 Villetaneuse (France); Farhat, Samir, E-mail: farhat@lspm.cnrs.fr [Laboratoire des Sciences des Procédés et des Matériaux, LSPM-CNRS, Université Paris 13, 99 av. J.B. Clément, 93430 Villetaneuse (France); Schoenstein, Frederic; Karmous, Farah; Jouini, Noureddine [Laboratoire des Sciences des Procédés et des Matériaux, LSPM-CNRS, Université Paris 13, 99 av. J.B. Clément, 93430 Villetaneuse (France); Viana, Bruno [LCMCP Chimie-Paristech, UPMC, Collège de France, 11 Rue Pierre et Marie Curie, 75231 Paris Cedex 05 (France); Mgaidi, Arbi [Laboratoire de chimie minérale industrielle université Tunis el Manar (Tunisia)

    2014-12-05

    Highlights: • ZnO nanospheres and nanowires were grown using ultrasound and thermal activation techniques. • The growth uses forced hydrolysis of zinc acetate in diethylene glycol (DEG). • A thermochemical model was developed based on thermodynamic equilibrium calculations. • We estimate species distribution in the bubble in temperature range from 5000 K to ambient. • We propose a new mechanism for ZnO growth assisted by ultrasound irradiation. - Abstract: A fast and green approach is proposed for the preparation of nanocrystalline zinc oxide (ZnO) via ultrasonic (US) irradiation in polyol medium. The process uses forced hydrolysis of zinc acetate in diethylene glycol (DEG). The protocol is compared to thermal activation under the same chemical environment. The activation method is found to be playing a critical role in the selective synthesis of morphologically distinct nanostructures. As compared to thermally activated conventional polyol process, (US) permits to considerably reduce reaction time as well as size of particles. In addition, the shape of these nanoparticles was changed from long nanowires to small nanospheres, indicating different reaction mechanisms. To explain this difference, a thermochemical model was developed based on thermodynamic equilibrium calculations. The model estimate species distribution in the bubble in temperature range from 5000 K to ambient simulating quenching process during bubble formation and collapse. Our results indicate the presence of high density of zinc atoms that could be responsible of a high density of nucleation as compared to thermal activation.

  13. Modeling methodology for supply chain synthesis and disruption analysis

    Science.gov (United States)

    Wu, Teresa; Blackhurst, Jennifer

    2004-11-01

    The concept of an integrated or synthesized supply chain is a strategy for managing today's globalized and customer driven supply chains in order to better meet customer demands. Synthesizing individual entities into an integrated supply chain can be a challenging task due to a variety of factors including conflicting objectives, mismatched incentives and constraints of the individual entities. Furthermore, understanding the effects of disruptions occurring at any point in the system is difficult when working toward synthesizing supply chain operations. Therefore, the goal of this research is to present a modeling methodology to manage the synthesis of a supply chain by linking hierarchical levels of the system and to model and analyze disruptions in the integrated supply chain. The contribution of this research is threefold: (1) supply chain systems can be modeled hierarchically (2) the performance of synthesized supply chain system can be evaluated quantitatively (3) reachability analysis is used to evaluate the system performance and verify whether a specific state is reachable, allowing the user to understand the extent of effects of a disruption.

  14. Ultrasound assisted synthesis of nanocrystalline zinc oxide: Experiments and modelling

    International Nuclear Information System (INIS)

    Hosni, Mongia; Farhat, Samir; Schoenstein, Frederic; Karmous, Farah; Jouini, Noureddine; Viana, Bruno; Mgaidi, Arbi

    2014-01-01

    Highlights: • ZnO nanospheres and nanowires were grown using ultrasound and thermal activation techniques. • The growth uses forced hydrolysis of zinc acetate in diethylene glycol (DEG). • A thermochemical model was developed based on thermodynamic equilibrium calculations. • We estimate species distribution in the bubble in temperature range from 5000 K to ambient. • We propose a new mechanism for ZnO growth assisted by ultrasound irradiation. - Abstract: A fast and green approach is proposed for the preparation of nanocrystalline zinc oxide (ZnO) via ultrasonic (US) irradiation in polyol medium. The process uses forced hydrolysis of zinc acetate in diethylene glycol (DEG). The protocol is compared to thermal activation under the same chemical environment. The activation method is found to be playing a critical role in the selective synthesis of morphologically distinct nanostructures. As compared to thermally activated conventional polyol process, (US) permits to considerably reduce reaction time as well as size of particles. In addition, the shape of these nanoparticles was changed from long nanowires to small nanospheres, indicating different reaction mechanisms. To explain this difference, a thermochemical model was developed based on thermodynamic equilibrium calculations. The model estimate species distribution in the bubble in temperature range from 5000 K to ambient simulating quenching process during bubble formation and collapse. Our results indicate the presence of high density of zinc atoms that could be responsible of a high density of nucleation as compared to thermal activation

  15. Luminescent cyclometalated iridium(III) polypyridine indole complexes--synthesis, photophysics, electrochemistry, protein-binding properties, cytotoxicity, and cellular uptake.

    Science.gov (United States)

    Lau, Jason Shing-Yip; Lee, Pui-Kei; Tsang, Keith Hing-Kit; Ng, Cyrus Ho-Cheong; Lam, Yun-Wah; Cheng, Shuk-Han; Lo, Kenneth Kam-Wing

    2009-01-19

    A series of luminescent cyclometalated iridium(III) polypyridine indole complexes, [Ir(N--C)(2)(N--N)](PF(6)) (HN--C = 2-phenylpyridine (Hppy), N--N = 4-((2-(indol-3-yl)ethyl)aminocarbonyl)-4'-methyl-2,2'-bipyridine (bpy-ind) (1a), N--N = 4-((5-((2-(indol-3-yl)ethyl)aminocarbonyl)pentyl)aminocarbonyl)-4'-methyl-2,2'-bipyridine (bpy-C6-ind) (1b); HN--C = 7,8-benzoquinoline (Hbzq), N--N = bpy-ind (2a), N--N = bpy-C6-ind (2b); and HN--C = 2-phenylquinoline (Hpq), N--N = bpy-ind (3a), N--N = bpy-C6-ind (3b)), have been synthesized, characterized, and their photophysical and electrochemical properties and lipophilicity investigated. Photoexcitation of the complexes in fluid solutions at 298 K and in alcohol glass at 77 K resulted in intense and long-lived luminescence (lambda(em) = 540-616 nm, tau(o) = 0.13-5.15 mus). The emission of the complexes has been assigned to a triplet metal-to-ligand charge-transfer ((3)MLCT) (dpi(Ir) --> pi*(N--N)) excited state, probably with some mixing of triplet intraligand ((3)IL) (pi --> pi*) (pq) character for complexes 3a,b. Electrochemical measurements revealed that all the complexes showed an irreversible indole oxidation wave at ca. +1.1 V versus SCE, a quasi-reversible iridium(IV/III) couple at ca. +1.3 V, and a reversible diimine reduction couple at ca. -1.3 V. The interactions of these complexes with an indole-binding protein, bovine serum albumin (BSA), have been studied by emission titrations, and the K(a) values are on the order of 10(4) M(-1). Additionally, the cytotoxicity of the complexes toward human cervix epithelioid carcinoma (HeLa) cells has been examined by the 3-(4,5-dimethyl-2-thiazolyl)-2,5-diphenyltetrazolium bromide (MTT) assay. The IC(50) values of the complexes ranged from 1.1 to 6.3 microM, which are significantly smaller than that of cisplatin (30.7 microM) under the same experimental conditions. Furthermore, the cellular uptake of the complexes has been investigated by flow cytometry and laser

  16. Development and validation of a model TRIGA Mark III reactor with code MCNP5

    International Nuclear Information System (INIS)

    Galicia A, J.; Francois L, J. L.; Aguilar H, F.

    2015-09-01

    The main purpose of this paper is to obtain a model of the reactor core TRIGA Mark III that accurately represents the real operating conditions to 1 M Wth, using the Monte Carlo code MCNP5. To provide a more detailed analysis, different models of the reactor core were realized by simulating the control rods extracted and inserted in conditions in cold (293 K) also including an analysis for shutdown margin, so that satisfied the Operation Technical Specifications. The position they must have the control rods to reach a power equal to 1 M Wth, were obtained from practice entitled Operation in Manual Mode performed at Instituto Nacional de Investigaciones Nucleares (ININ). Later, the behavior of the K eff was analyzed considering different temperatures in the fuel elements, achieving calculate subsequently the values that best represent the actual reactor operation. Finally, the calculations in the developed model for to obtain the distribution of average flow of thermal, epithermal and fast neutrons in the six new experimental facilities are presented. (Author)

  17. A Structural Molar Volume Model for Oxide Melts Part III: Fe Oxide-Containing Melts

    Science.gov (United States)

    Thibodeau, Eric; Gheribi, Aimen E.; Jung, In-Ho

    2016-04-01

    As part III of this series, the model is extended to iron oxide-containing melts. All available experimental data in the FeO-Fe2O3-Na2O-K2O-MgO-CaO-MnO-Al2O3-SiO2 system were critically evaluated based on the experimental condition. The variations of FeO and Fe2O3 in the melts were taken into account by using FactSage to calculate the Fe2+/Fe3+ distribution. The molar volume model with unary and binary model parameters can be used to predict the molar volume of the molten oxide of the Li2O-Na2O-K2O-MgO-CaO-MnO-PbO-FeO-Fe2O3-Al2O3-SiO2 system in the entire range of compositions, temperatures, and oxygen partial pressures from Fe saturation to 1 atm pressure.

  18. Technology library modeling for information-driven circuit synthesis

    NARCIS (Netherlands)

    Jozwiak, L.; Bieganski, S.J.

    2008-01-01

    Due to weaknesses in circuit synthesis methods used in todaypsilas CAD tools, the opportunities created by modern microelectronic technology cannot effectively be exploited. This paper considers major issues and requirements of circuit synthesis for the nano CMOS technologies, and discusses our new

  19. Physiotherapy and low back pain - part iii: outcomes research utilising the biosychosocial model: psychosocial outcomes

    Directory of Open Access Journals (Sweden)

    L. D. Bardin

    2003-02-01

    has evolved that necessitates the use of a biopsychosocial model, focusing on illness rather than disease and incorporating the biological, psychological and social aspects that are important to understand and to study LBP in its chronic form. Traditional outcome measures that measure elements within the biological component are limited to assess the spectrum of impacts caused by chronic low back pain (CLBP and the validity, reliability and sensitivity of some of these measures has been questioned.Few physiologic tests of spine function are clinically meaningful to patients, objective physical findings can be absent, and in CLBP disability and activity intolerance are often disproportional to the original injury. Biological outcomes should be complemented by outcomes of the psychosocial aspects of back pain that measure the considerable functional and emotional impact on the quality of life of patients experiencing low back dysfunction. Outcomes research is an analysis of clinical practice as it actually occurs and can  make a valuable contribution to understanding the multidimensional impact of LBP. Psychosocial aspects of the biopsychosocial model for outcomes research are discussed in part III: functional status/disability, psychological impairment, patient satisfaction, health related quality of life

  20. A small molecule mitigates hearing loss in a mouse model of Usher syndrome III.

    Science.gov (United States)

    Alagramam, Kumar N; Gopal, Suhasini R; Geng, Ruishuang; Chen, Daniel H-C; Nemet, Ina; Lee, Richard; Tian, Guilian; Miyagi, Masaru; Malagu, Karine F; Lock, Christopher J; Esmieu, William R K; Owens, Andrew P; Lindsay, Nicola A; Ouwehand, Krista; Albertus, Faywell; Fischer, David F; Bürli, Roland W; MacLeod, Angus M; Harte, William E; Palczewski, Krzysztof; Imanishi, Yoshikazu

    2016-06-01

    Usher syndrome type III (USH3), characterized by progressive deafness, variable balance disorder and blindness, is caused by destabilizing mutations in the gene encoding the clarin-1 (CLRN1) protein. Here we report a new strategy to mitigate hearing loss associated with a common USH3 mutation CLRN1(N48K) that involves cell-based high-throughput screening of small molecules capable of stabilizing CLRN1(N48K), followed by a secondary screening to eliminate general proteasome inhibitors, and finally an iterative process to optimize structure-activity relationships. This resulted in the identification of BioFocus 844 (BF844). To test the efficacy of BF844, we developed a mouse model that mimicked the progressive hearing loss associated with USH3. BF844 effectively attenuated progressive hearing loss and prevented deafness in this model. Because the CLRN1(N48K) mutation causes both hearing and vision loss, BF844 could in principle prevent both sensory deficiencies in patients with USH3. Moreover, the strategy described here could help identify drugs for other protein-destabilizing monogenic disorders.

  1. Characterization of the Hanford 300 Area Burial Grounds. Task III: fluid transport and modeling

    International Nuclear Information System (INIS)

    Gee, G.W.; Simmons, C.S.

    1979-08-01

    In Task III, Fluid Transport and Modeling, a computer model was developed and applied to the 300 Area Burial Grounds to analyze the influence of potential evaporation and rainfall patterns on drainage. The model describes one-dimensional unsaturated flow. Fluid transport equations were evaluated to describe the driving forces of fluid flow. The data indicate that the major processes are evaporative drying, capillarity, and gravity flow. Thermally induced transport does not appear significant in the subsurface sediments of the area. Several empirical evaporation methods are available for assessing potential evaporation/evapotranspiration. Four methods were used with the unsaturated flow model. Ultimately, the Blaney-Criddle method was chosen for subsequent simulation examples because it relies only on the climatic data available and gave results comparable to the other methods tested. Simulations showed that a dry layer formation is important in controlling the soil-water balance in the profile. The surface dry layer acts as a mulch to retard the evaporative water losses and increase water storage. The most important climatic factor in determining drainage appears to be yearly rainfall distribution. When rainfall is distributed in fall or winter, during periods of low potential evaporation, both water storage and drainage are increased. Summer showers, on the other hand, were shown to add little to the annual water storage. Rainfall occurring in one year influences the subsequent annual drainage for several succeeding years because of annual changes in water storage capacity and the transient nature of unsaturated flow in the storage zone. 47 figures, 9 tables

  2. SIMULASI GELOMBANG EKSTRIM AKIBAT SWELL DI INDONESIA MENGGUNAKAN MODEL WAVEWATCH-III

    Directory of Open Access Journals (Sweden)

    Muhammad Najib Habibie

    2015-01-01

    menyebabkan superposisi antara swell dan pasang surut dan menambah ketinggian swell.   Indonesia lies between Hindia and Pacific ocean, it caused hight risk in extreme wave from both of them. One of extreme wave events occured on May 17-19, 2007. This event damaged many infrastructure over western coast of Sumatra until southern Nusa Tenggara. The purpose of this research is to investigate WAVEWATCH-III performance to simulate the extreme wave in Indonesia waters. 10 m of wind from Global Forcasting System (GFS and bathimetry from US Geological Survey (USGS used as input model to simulate the wind wave on global and regional domain during May 1-31, 2007, and than verified by ERA-Interim data. The simulation shown that these extreme wave event triggered by tropical cyclone in Cape of Hope, southern of Africa. The cyclone caused persistent wind more than 22 m/s speed and leads to Indonesia waters. This condition took place during May 4-10, 2007 and generated extreme wave more than 3 meter over the western coast of Sumatra, the southern coast of Java to Flores. The extreme wave considered as swell. The persistent wind generated wind sea and grown to swell leads to Indonesia waters across Hindian Ocean. The model has been verified by ERA-Interim reanalysis data, it has a good correlation (0,92-0,97 and MAE between 0,13-0,45 m. But the model data higher than ERA-Interim because the resolution of the model higher too. Based on the simulation, more than 20 seconds wave period recorded in coastal areas. This hundreds meters of wavelength having setup due to bottom friction, so these wave are destructive and dangerous. These event resembling with spring tide, so superposition about swell and tide caused wave setup.

  3. Polarisation Spectral Synthesis For Type Ia Supernova Explosion Models

    Science.gov (United States)

    Bulla, Mattia

    2017-02-01

    provide a clear distinction. In particular, we find that one model is too strongly asymmetric and produces polarisation levels that are too high and clearly inconsistent with those detected for the bulk of Type Ia supernovae. Polarisation signals - and their time evolution - extracted for the remaining two models are instead in good agreement with the currently available spectropolarimetry data. Providing a powerful way to connect hydrodynamic explosion models to observed data, the study presented in this thesis is an important step towards a better understanding of Type Ia supernovae from a synthesis of theory and observations.

  4. Synthesis and characterization of iron (II and III) phosphates by X-ray diffraction and Scanning Electron Microscopy of high vacuum; Sintesis y caracterizacion de fosfatos de hierro (II, III) por difraccion de rayos X y microscopia electronica de barrido de alto vacio

    Energy Technology Data Exchange (ETDEWEB)

    Diaz F, J.C.; Solis M, L.; Garcia R, G.; Romero G, E.T. [Departamento de Quimica, Instituto Nacional de Investigaciones Nucleares, A.P. 18-1027, 11801 Mexico D.F. (Mexico)

    2002-07-01

    The XRD and Sem techniques for determining the mineralogical and structural composition of iron II and III phosphates have been used. The mineralogical and structural composition of the materials revealed that they are the ferrous phosphate and the ferric phosphate. The contribution of the synthesis and characterization of these phosphates is that they can be used as components in the geological barriers capable to avoiding the dispersion from the hazardous radioactive materials to the environment. (Author)

  5. Performance evaluation of WAVEWATCH III model in the Persian Gulf using different wind resources

    Science.gov (United States)

    Kazeminezhad, Mohammad Hossein; Siadatmousavi, Seyed Mostafa

    2017-07-01

    The third-generation wave model, WAVEWATCH III, was employed to simulate bulk wave parameters in the Persian Gulf using three different wind sources: ERA-Interim, CCMP, and GFS-Analysis. Different formulations for whitecapping term and the energy transfer from wind to wave were used, namely the Tolman and Chalikov (J Phys Oceanogr 26:497-518, 1996), WAM cycle 4 (BJA and WAM4), and Ardhuin et al. (J Phys Oceanogr 40(9):1917-1941, 2010) (TEST405 and TEST451 parameterizations) source term packages. The obtained results from numerical simulations were compared to altimeter-derived significant wave heights and measured wave parameters at two stations in the northern part of the Persian Gulf through statistical indicators and the Taylor diagram. Comparison of the bulk wave parameters with measured values showed underestimation of wave height using all wind sources. However, the performance of the model was best when GFS-Analysis wind data were used. In general, when wind veering from southeast to northwest occurred, and wind speed was high during the rotation, the model underestimation of wave height was severe. Except for the Tolman and Chalikov (J Phys Oceanogr 26:497-518, 1996) source term package, which severely underestimated the bulk wave parameters during stormy condition, the performances of other formulations were practically similar. However, in terms of statistics, the Ardhuin et al. (J Phys Oceanogr 40(9):1917-1941, 2010) source terms with TEST405 parameterization were the most successful formulation in the Persian Gulf when compared to in situ and altimeter-derived observations.

  6. DECOVALEX - Mathematical models of coupled T-H-M processes for nuclear waste repositories. Report of phase III

    International Nuclear Information System (INIS)

    Jing, L.; Rutqvist, J.; Stephansson, O.

    1995-12-01

    This report presents the methodologies and results of the field/laboratory experiments and mathematical modeling defined for the phase III of the project. Results from test cases 2-6 are given in separate chapters of the report (which have been indexed separately), and the last chapter discusses the lessons learned from the three phases of the DECOVALEX project

  7. Exact Kantowski-Sachs and Bianchi types I and III cosmological models with a conformally invariant scalar field

    International Nuclear Information System (INIS)

    Accioly, A.J.

    1985-01-01

    Exact solutions of the Einstein-Conformally Invariant Scalar Field Equations are obtained for Kantowski-Sachs and Bianchi types I and III cosmologies. The presence of the conformally invariant scalar field is responsible for some interesting features of the solutions. In particular it is found that the Bianchi I model is consistent with the big-bang theory of cosmology. (Author) [pt

  8. Creating wavelet-based models for real-time synthesis of perceptually convincing environmental sounds

    Science.gov (United States)

    Miner, Nadine Elizabeth

    1998-09-01

    This dissertation presents a new wavelet-based method for synthesizing perceptually convincing, dynamic sounds using parameterized sound models. The sound synthesis method is applicable to a variety of applications including Virtual Reality (VR), multi-media, entertainment, and the World Wide Web (WWW). A unique contribution of this research is the modeling of the stochastic, or non-pitched, sound components. This stochastic-based modeling approach leads to perceptually compelling sound synthesis. Two preliminary studies conducted provide data on multi-sensory interaction and audio-visual synchronization timing. These results contributed to the design of the new sound synthesis method. The method uses a four-phase development process, including analysis, parameterization, synthesis and validation, to create the wavelet-based sound models. A patent is pending for this dynamic sound synthesis method, which provides perceptually-realistic, real-time sound generation. This dissertation also presents a battery of perceptual experiments developed to verify the sound synthesis results. These experiments are applicable for validation of any sound synthesis technique.

  9. Modeling and computer simulation of ion beam synthesis of nanostructures

    Energy Technology Data Exchange (ETDEWEB)

    Strobel, M.

    1999-11-01

    The following topics were dealt with: ion beam synthesis of nanoclusters, kinetic three dimensional lattice Monte Carlo method, Ostwald ripening, redistribution of implanted impurities, buried layer formation, comparisation to experimental results.

  10. Synthesis of humidity sensitive zinc stannate nanomaterials and modelling of Freundlich adsorption isotherm model

    Science.gov (United States)

    Sharma, Alfa; Kumar, Yogendra; Shirage, Parasharam M.

    2018-04-01

    The chemi-resistive humidity sensing behaviour of as prepared and annealed ZnSnO3 nanoparticles synthesized using a wet chemical synthesis method was investigated. The effect of stirring temperature over the evolution of varied nanomorphology of zinc stannate is in accordance to Ostwald's ripening law. At room temperature, an excellent humidity sensitivity of ˜800% and response/recovery time of 70s./102s. is observed for ZnSnO3 sample within 08-97% relative humidity range. The experimental data observed over the entire range of RH values well fitted with the Freundlich adsorption isotherm model, and revealing two distinct water adsorption regimes. The excellent humidity sensitivity observed in the nanostructures is attributed to Grotthuss mechanism considering the availability and distribution of available adsorption sites. This present result proposes utilization of low cost synthesis technique of ZnSnO3 holds the promising capabilities as potential candidate for the fabrication of next generation humidity sensors.

  11. Synthesis, spectral characterization and in vitro antifungal activity of Lanthanum(III) and Praseodymium(III) complexes with Schiff bases derived from 5-substituted-4-amino-5-hydrazino-1,2,4-triazoles and isatin

    International Nuclear Information System (INIS)

    Singh, Shweta; Tripathi, Priti; Pandey, Om P.; Sengupta, Soumitra K.

    2013-01-01

    The new lanthanum(III) and praseodymium(III) complexes of the general formula (LnCl(L)(H 2 O) 2 ) (Ln = La III or Pr III ; H 2 L = Schiff bases derived from 3-substituted-4-amino-5-hydrazino-1,2,4-triazoles and isatin) have been prepared. The complexes have been characterized by elemental analyses, molecular weight by FAB-mass, thermogravimetry, electrical conductance, magnetic moment and spectral (electronic, infrared, far-infrared, 1 H NMR and 13 C NMR) data. The ligands and all prepared complexes were assayed for antifungal (Aspergillus niger and Helminthosporium oryzae) activities. The activities have been correlated with the structures of the complexes. (author)

  12. DECOVALEX III PROJECT. Modelling of FEBEX In-Situ Test. Task1 Final Report

    Energy Technology Data Exchange (ETDEWEB)

    Alonso, E.E.; Alcoverro, J. [Univ. Politecnica de Catalunya, Barcelona (Spain)] (comps.)

    2005-02-15

    Task 1 of DECOVALEX III was conceived as a benchmark exercise supported by all field and laboratory data generated during the performance of the FEBEX experiment designed to study thermo-hydro-mechanical and thermo-hydro-geochemical processes of the buffer and rock in the near field. The task was defined as a series of three successive blind prediction exercises (Parts A, B and C), which cover the behaviour of both the rock and bentonite barrier. Research teams participating in the FEBEX task were given, for each of the three parts, a set of field and laboratory data theoretically sufficient to generate a proper model and were asked to submit predictions, at given locations and time, for some of the measured variables. The merits and limitations of different modeling approaches were therefore established. The teams could perform additional calculations, once the actual 'solution' was disclosed. Final calculations represented the best approximation that a given team could provide, always within the general time constraints imposed by the General DECOVALEX III Organization. This report presents the works performed for Task 1. It contains the case definitions and evaluations of modelling results for Part A, B and C, and the overall evaluation of the works performed. The report is completed by a CD-ROM containing a set of final reports provided by the modeling teams participating in each of the three parts defined. These reports provide the necessary details to better understand the nature of the blind or final predictions included in this report. The report closes with a set of conclusions, which provides a summary of the main findings and highlights the lessons learned, some of which were summarized below. The best predictions of the water inflow into the excavated tunnel are found when the hydro geological model is properly calibrated on the basis of other known flow measurements in the same area. The particular idealization of the rock mass (equivalent

  13. DECOVALEX III PROJECT. Modelling of FEBEX In-Situ Test. Task1 Final Report

    International Nuclear Information System (INIS)

    Alonso, E.E.; Alcoverro, J.

    2005-02-01

    Task 1 of DECOVALEX III was conceived as a benchmark exercise supported by all field and laboratory data generated during the performance of the FEBEX experiment designed to study thermo-hydro-mechanical and thermo-hydro-geochemical processes of the buffer and rock in the near field. The task was defined as a series of three successive blind prediction exercises (Parts A, B and C), which cover the behaviour of both the rock and bentonite barrier. Research teams participating in the FEBEX task were given, for each of the three parts, a set of field and laboratory data theoretically sufficient to generate a proper model and were asked to submit predictions, at given locations and time, for some of the measured variables. The merits and limitations of different modeling approaches were therefore established. The teams could perform additional calculations, once the actual 'solution' was disclosed. Final calculations represented the best approximation that a given team could provide, always within the general time constraints imposed by the General DECOVALEX III Organization. This report presents the works performed for Task 1. It contains the case definitions and evaluations of modelling results for Part A, B and C, and the overall evaluation of the works performed. The report is completed by a CD-ROM containing a set of final reports provided by the modeling teams participating in each of the three parts defined. These reports provide the necessary details to better understand the nature of the blind or final predictions included in this report. The report closes with a set of conclusions, which provides a summary of the main findings and highlights the lessons learned, some of which were summarized below. The best predictions of the water inflow into the excavated tunnel are found when the hydro geological model is properly calibrated on the basis of other known flow measurements in the same area. The particular idealization of the rock mass (equivalent porous media

  14. Visual Representation in GENESIS as a tool for Physical Modeling, Sound Synthesis and Musical Composition

    OpenAIRE

    Villeneuve, Jérôme; Cadoz, Claude; Castagné, Nicolas

    2015-01-01

    The motivation of this paper is to highlight the importance of visual representations for artists when modeling and simulating mass-interaction physical networks in the context of sound synthesis and musical composition. GENESIS is a musician-oriented software environment for sound synthesis and musical composition. However, despite this orientation, a substantial amount of effort has been put into building a rich variety of tools based on static or dynamic visual representations of models an...

  15. Solvent extraction of La(III) using Cyanex 921 in petrofin and modelling of data by linear and nonlinear techniques

    International Nuclear Information System (INIS)

    Sagarika Acharya; Sujata Mishra; Anusandhan University, Bhubaneswar, Odisha; Sunita Chand; Anusandhan University, Bhubaneswar, Odisha

    2017-01-01

    Influence of various parameters affecting the extraction of La(III) from acidic nitrate medium has been analysed. The extraction of 99.1% La(III) from 0.01 mol/L HNO 3 and 1 M NaNO 3 has been obtained using 0.3 mol/L Cyanex 921 in petrofin. The ∆H 0, ∆S 0 calculated from temperature variation experiments and were found to be negative. Stripping has been effectively achieved using low concentrations of HCl and H 2 SO 4 . Separation of La(III) from other lanthanides (Ce, Pr, Nd, Sm) has shown maximum separation factor for La-Sm pair. Modelling of data has been performed using MLR, ANN and ANFIS. (author)

  16. Validated Competing Event Model for the Stage I-II Endometrial Cancer Population

    Energy Technology Data Exchange (ETDEWEB)

    Carmona, Ruben; Gulaya, Sachin; Murphy, James D. [Department of Radiation Medicine and Applied Sciences, University of California San Diego, La Jolla, California (United States); Rose, Brent S. [Harvard Radiation Oncology Program, Harvard Medical School, Boston, Massachusetts (United States); Wu, John; Noticewala, Sonal [Department of Radiation Medicine and Applied Sciences, University of California San Diego, La Jolla, California (United States); McHale, Michael T. [Department of Reproductive Medicine, Division of Gynecologic Oncology, University of California San Diego, La Jolla, California (United States); Yashar, Catheryn M. [Department of Radiation Medicine and Applied Sciences, University of California San Diego, La Jolla, California (United States); Vaida, Florin [Department of Family and Preventive Medicine, Biostatistics and Bioinformatics, University of California San Diego Medical Center, San Diego, California (United States); Mell, Loren K., E-mail: lmell@ucsd.edu [Department of Radiation Medicine and Applied Sciences, University of California San Diego, La Jolla, California (United States)

    2014-07-15

    Purpose/Objectives(s): Early-stage endometrial cancer patients are at higher risk of noncancer mortality than of cancer mortality. Competing event models incorporating comorbidity could help identify women most likely to benefit from treatment intensification. Methods and Materials: 67,397 women with stage I-II endometrioid adenocarcinoma after total hysterectomy diagnosed from 1988 to 2009 were identified in Surveillance, Epidemiology, and End Results (SEER) and linked SEER-Medicare databases. Using demographic and clinical information, including comorbidity, we sought to develop and validate a risk score to predict the incidence of competing mortality. Results: In the validation cohort, increasing competing mortality risk score was associated with increased risk of noncancer mortality (subdistribution hazard ratio [SDHR], 1.92; 95% confidence interval [CI], 1.60-2.30) and decreased risk of endometrial cancer mortality (SDHR, 0.61; 95% CI, 0.55-0.78). Controlling for other variables, Charlson Comorbidity Index (CCI) = 1 (SDHR, 1.62; 95% CI, 1.45-1.82) and CCI >1 (SDHR, 3.31; 95% CI, 2.74-4.01) were associated with increased risk of noncancer mortality. The 10-year cumulative incidences of competing mortality within low-, medium-, and high-risk strata were 27.3% (95% CI, 25.2%-29.4%), 34.6% (95% CI, 32.5%-36.7%), and 50.3% (95% CI, 48.2%-52.6%), respectively. With increasing competing mortality risk score, we observed a significant decline in omega (ω), indicating a diminishing likelihood of benefit from treatment intensification. Conclusion: Comorbidity and other factors influence the risk of competing mortality among patients with early-stage endometrial cancer. Competing event models could improve our ability to identify patients likely to benefit from treatment intensification.

  17. Validated Competing Event Model for the Stage I-II Endometrial Cancer Population

    International Nuclear Information System (INIS)

    Carmona, Ruben; Gulaya, Sachin; Murphy, James D.; Rose, Brent S.; Wu, John; Noticewala, Sonal; McHale, Michael T.; Yashar, Catheryn M.; Vaida, Florin; Mell, Loren K.

    2014-01-01

    Purpose/Objectives(s): Early-stage endometrial cancer patients are at higher risk of noncancer mortality than of cancer mortality. Competing event models incorporating comorbidity could help identify women most likely to benefit from treatment intensification. Methods and Materials: 67,397 women with stage I-II endometrioid adenocarcinoma after total hysterectomy diagnosed from 1988 to 2009 were identified in Surveillance, Epidemiology, and End Results (SEER) and linked SEER-Medicare databases. Using demographic and clinical information, including comorbidity, we sought to develop and validate a risk score to predict the incidence of competing mortality. Results: In the validation cohort, increasing competing mortality risk score was associated with increased risk of noncancer mortality (subdistribution hazard ratio [SDHR], 1.92; 95% confidence interval [CI], 1.60-2.30) and decreased risk of endometrial cancer mortality (SDHR, 0.61; 95% CI, 0.55-0.78). Controlling for other variables, Charlson Comorbidity Index (CCI) = 1 (SDHR, 1.62; 95% CI, 1.45-1.82) and CCI >1 (SDHR, 3.31; 95% CI, 2.74-4.01) were associated with increased risk of noncancer mortality. The 10-year cumulative incidences of competing mortality within low-, medium-, and high-risk strata were 27.3% (95% CI, 25.2%-29.4%), 34.6% (95% CI, 32.5%-36.7%), and 50.3% (95% CI, 48.2%-52.6%), respectively. With increasing competing mortality risk score, we observed a significant decline in omega (ω), indicating a diminishing likelihood of benefit from treatment intensification. Conclusion: Comorbidity and other factors influence the risk of competing mortality among patients with early-stage endometrial cancer. Competing event models could improve our ability to identify patients likely to benefit from treatment intensification

  18. Model-Based Synthesis of Visual Speech Movements from 3D Video

    Directory of Open Access Journals (Sweden)

    Edge JamesD

    2009-01-01

    Full Text Available We describe a method for the synthesis of visual speech movements using a hybrid unit selection/model-based approach. Speech lip movements are captured using a 3D stereo face capture system and split up into phonetic units. A dynamic parameterisation of this data is constructed which maintains the relationship between lip shapes and velocities; within this parameterisation a model of how lips move is built and is used in the animation of visual speech movements from speech audio input. The mapping from audio parameters to lip movements is disambiguated by selecting only the most similar stored phonetic units to the target utterance during synthesis. By combining properties of model-based synthesis (e.g., HMMs, neural nets with unit selection we improve the quality of our speech synthesis.

  19. Microfluidic very large scale integration (VLSI) modeling, simulation, testing, compilation and physical synthesis

    CERN Document Server

    Pop, Paul; Madsen, Jan

    2016-01-01

    This book presents the state-of-the-art techniques for the modeling, simulation, testing, compilation and physical synthesis of mVLSI biochips. The authors describe a top-down modeling and synthesis methodology for the mVLSI biochips, inspired by microelectronics VLSI methodologies. They introduce a modeling framework for the components and the biochip architecture, and a high-level microfluidic protocol language. Coverage includes a topology graph-based model for the biochip architecture, and a sequencing graph to model for biochemical application, showing how the application model can be obtained from the protocol language. The techniques described facilitate programmability and automation, enabling developers in the emerging, large biochip market. · Presents the current models used for the research on compilation and synthesis techniques of mVLSI biochips in a tutorial fashion; · Includes a set of "benchmarks", that are presented in great detail and includes the source code of several of the techniques p...

  20. Indicators of residential traffic exposure: Modelled NOX, traffic proximity, and self-reported exposure in RHINE III

    Science.gov (United States)

    Carlsen, Hanne Krage; Bäck, Erik; Eneroth, Kristina; Gislason, Thorarinn; Holm, Mathias; Janson, Christer; Jensen, Steen Solvang; Johannessen, Ane; Kaasik, Marko; Modig, Lars; Segersson, David; Sigsgaard, Torben; Forsberg, Bertil; Olsson, David; Orru, Hans

    2017-10-01

    Few studies have investigated associations between self-reported and modelled exposure to traffic pollution. The objective of this study was to examine correlations between self-reported traffic exposure and modelled (a) NOX and (b) traffic proximity in seven different northern European cities; Aarhus (Denmark), Bergen (Norway), Gothenburg, Umeå, and Uppsala (Sweden), Reykjavik (Iceland), and Tartu (Estonia). We analysed data from the RHINE III (Respiratory Health in Northern Europe, http://www.rhine.nu)

  1. Mixed oxide thermal behaviour at BOL: COMETHE III-J models and impact on power-to-melt

    International Nuclear Information System (INIS)

    Vliet, J. van

    1979-01-01

    The mixed oxide thermal behaviour at beginning of life is very important because it can impose a limitation to the fuel pin peak power, and therefore to the reactor thermal output. The relevant physical processes leading to fuel restructuring are modelled in COMETHE III-J in a kinetic way. This ensures that the temperature and power history are properly taken into account. These models are described and their impact on the calculated power to melt early in life is analysed. (author)

  2. Solubility of chromium (III) oxide and metal chromates: development of MULTEQ models

    International Nuclear Information System (INIS)

    Dickinson, Shirley; Henshaw, Jim; Bachet Martin; Hussey, Dennis; Marks, Chuck; Tremaine, Peter; Eaker, Richard

    2012-09-01

    High-temperature solubility predictions for metal oxide systems are important for the understanding of corrosion processes, corrosion product behaviour and activity transport in PWR coolant systems. In the current work, literature data on chromium oxide and iron chromium solubility measurement have been used to derive equilibrium constant expressions for dissolution and hydrolysis reactions which have been incorporated in the latest revision of the EPRI MULTEQ database. Predicting the stable chromium phases in a PWR is important as these constitute the compact inner oxide layer that forms on most ex-core alloys used in this system. Likewise understanding the chromium chemistry is necessary for rationalising high chromium content crud that has been observed on several plant fuel pins. Chromium (III) oxide solubility measurements have shown that the equilibrium solid phase under hydrothermal conditions is CrOOH rather than Cr 2 O 3 . Expressions for the solubility product of this solid and the equilibrium constant for the 4. Cr (III) hydrolysis reaction Cr (OH) 3 (aq) + H 2 O = Cr (OH) 4 - + H + have been derived by fitting to the experimental solubility data in neutral to alkaline solution. The equilibrium constant for the 3rd hydrolysis reaction Cr (OH) 2 + +H 2 O = Cr (OH) 3 (aq) + H + has been revised for consistency with literature estimates of the hydrolysis constants at 298 K. There are insufficient high-quality solubility data at low pH to derive the lower hydrolysis constants so the existing MULTEQ entries, based on thermodynamic estimations, have been retained. This revised model gave reasonable agreement with the available data in acidic solution. A revised expression for the Cr 2 O 3 solubility product was derived from measurements of Fe concentrations produced from FeCr 2 O 4 dissolution, and this was used to obtain a consistent solubility product expression for FeCr 2 O 4 . The resulting model predicts that FeCr 2 O 4 would be unstable at temperatures

  3. Modeling and experimental assessment of a buried Leu–Ile mutation in dengue envelope domain III

    Energy Technology Data Exchange (ETDEWEB)

    Kulkarni, Manjiri R. [Department of Biotechnology and Life Science, Graduate School of Engineering, Tokyo University of Agriculture and Technology, 2-24-16, Nakamachi, Koganei-shi, Tokyo, 184-8588 (Japan); Numoto, Nobutaka; Ito, Nobutoshi [Department of Structural Biology, Medical Research Institute, Tokyo Medical and Dental University, 1-5-45, Yushima Bunkyo-ku, Tokyo, 113-8510 (Japan); Kuroda, Yutaka, E-mail: ykuroda@cc.tuat.ac.jp [Department of Biotechnology and Life Science, Graduate School of Engineering, Tokyo University of Agriculture and Technology, 2-24-16, Nakamachi, Koganei-shi, Tokyo, 184-8588 (Japan)

    2016-02-26

    Envelope protein domain III (ED3) of the dengue virus is important for both antibody binding and host cell interaction. Here, we focused on how a L387I mutation in the protein core could take place in DEN4 ED3, but cannot be accommodated in DEN3 ED3 without destabilizing its structure. To this end, we modeled a DEN4-L387I structure using the Penultimate Rotamer Library and taking the DEN4 ED3 main-chain as a fixed template. We found that three out of seven Ile{sup 387} conformers fit in DEN4 ED3 without introducing the severe atomic clashes that are observed when DEN3 serotype’s ED3 is used as a template. A more extensive search using 273 side-chain rotamers of the residues surrounding Ile{sup 387} confirmed this prediction. In order to assess the prediction, we determined the crystal structure of DEN4-L387I at 2 Å resolution. Ile{sup 387} indeed adopted one of the three predicted rotamers. Altogether, this study demonstrates that the effects of single mutations are to a large extent successfully predicted by systematically modeling the side-chain structures of the mutated as well as those of its surrounding residues using fixed main-chain structures and assessing inter-atomic steric clashes. More accurate and reliable predictions require considering sub-angstrom main-chain deformation, which remains a challenging task. - Highlights: • We mutated L387I of DEN4 ED3 and examined its effects on structure and stability. • We modeled the side-chain of Ile{sup 387} using DEN4 ED3's structure as a template. • We determined the crystal structure of DEN4-L387I and confirmed the modeling. • Side-chain repacking occurring around Ile{sup 387} involved >3 inter-connected residues. • These results explained why L387I mutation in DEN4 ED3 conserves thermostability.

  4. Modeling and experimental assessment of a buried Leu–Ile mutation in dengue envelope domain III

    International Nuclear Information System (INIS)

    Kulkarni, Manjiri R.; Numoto, Nobutaka; Ito, Nobutoshi; Kuroda, Yutaka

    2016-01-01

    Envelope protein domain III (ED3) of the dengue virus is important for both antibody binding and host cell interaction. Here, we focused on how a L387I mutation in the protein core could take place in DEN4 ED3, but cannot be accommodated in DEN3 ED3 without destabilizing its structure. To this end, we modeled a DEN4-L387I structure using the Penultimate Rotamer Library and taking the DEN4 ED3 main-chain as a fixed template. We found that three out of seven Ile"3"8"7 conformers fit in DEN4 ED3 without introducing the severe atomic clashes that are observed when DEN3 serotype’s ED3 is used as a template. A more extensive search using 273 side-chain rotamers of the residues surrounding Ile"3"8"7 confirmed this prediction. In order to assess the prediction, we determined the crystal structure of DEN4-L387I at 2 Å resolution. Ile"3"8"7 indeed adopted one of the three predicted rotamers. Altogether, this study demonstrates that the effects of single mutations are to a large extent successfully predicted by systematically modeling the side-chain structures of the mutated as well as those of its surrounding residues using fixed main-chain structures and assessing inter-atomic steric clashes. More accurate and reliable predictions require considering sub-angstrom main-chain deformation, which remains a challenging task. - Highlights: • We mutated L387I of DEN4 ED3 and examined its effects on structure and stability. • We modeled the side-chain of Ile"3"8"7 using DEN4 ED3's structure as a template. • We determined the crystal structure of DEN4-L387I and confirmed the modeling. • Side-chain repacking occurring around Ile"3"8"7 involved >3 inter-connected residues. • These results explained why L387I mutation in DEN4 ED3 conserves thermostability.

  5. Parametric Hidden Markov Models for Recognition and Synthesis of Movements

    DEFF Research Database (Denmark)

    Herzog, Dennis; Krüger, Volker; Grest, Daniel

    2008-01-01

    In humanoid robotics, the recognition and synthesis of parametric movements plays an extraordinary role for robot human interaction. Such a parametric movement is a movement of a particular type (semantic), for example, similar pointing movements performed at different table-top positions....... For understanding the whole meaning of a movement of a human, the recognition of its type, likewise its parameterization are important. Only both together convey the whole meaning. Vice versa, for mimicry, the synthesis of movements for the motor control of a robot needs to be parameterized, e.g., by the relative...... the applicability for online recognition based on very noisy 3D tracking data. The use of a parametric representation of movements is shown in a robot demo, where a robot removes objects from a table as demonstrated by an advisor. The synthesis for motor control is performed for arbitrary table-top positions....

  6. Yeast as a Heterologous Model System to Uncover Type III Effector Function.

    Directory of Open Access Journals (Sweden)

    Crina Popa

    2016-02-01

    Full Text Available Type III effectors (T3E are key virulence proteins that are injected by bacterial pathogens inside the cells of their host to subvert cellular processes and contribute to disease. The budding yeast Saccharomyces cerevisiae represents an important heterologous system for the functional characterisation of T3E proteins in a eukaryotic environment. Importantly, yeast contains eukaryotic processes with low redundancy and are devoid of immunity mechanisms that counteract T3Es and mask their function. Expression in yeast of effectors from both plant and animal pathogens that perturb conserved cellular processes often resulted in robust phenotypes that were exploited to elucidate effector functions, biochemical properties, and host targets. The genetic tractability of yeast and its amenability for high-throughput functional studies contributed to the success of this system that, in recent years, has been used to study over 100 effectors. Here, we provide a critical view on this body of work and describe advantages and limitations inherent to the use of yeast in T3E research. "Favourite" targets of T3Es in yeast are cytoskeleton components and small GTPases of the Rho family. We describe how mitogen-activated protein kinase (MAPK signalling, vesicle trafficking, membrane structures, and programmed cell death are also often altered by T3Es in yeast and how this reflects their function in the natural host. We describe how effector structure-function studies and analysis of candidate targeted processes or pathways can be carried out in yeast. We critically analyse technologies that have been used in yeast to assign biochemical functions to T3Es, including transcriptomics and proteomics, as well as suppressor, gain-of-function, or synthetic lethality screens. We also describe how yeast can be used to select for molecules that block T3E function in search of new antibacterial drugs with medical applications. Finally, we provide our opinion on the limitations

  7. Impairment of Vision in a Mouse Model of Usher Syndrome Type III.

    Science.gov (United States)

    Tian, Guilian; Lee, Richard; Ropelewski, Philip; Imanishi, Yoshikazu

    2016-03-01

    The purpose of this study was to obtain an Usher syndrome type III mouse model with retinal phenotype. Speed congenic method was used to obtain Clrn1 exon 1 knockout (Clrn1-/-) and Clrn1N48K knockin (Clrn1N48K/N48K) mice under A/J background. To study the retinal functions of these mice, we measured scotopic and photopic ERG responses. To observe if there are any structural abnormalities, we conducted light and transmission electron microscopy of fixed retinal specimens. In 3-month-old Clrn1-/- mice, scotopic b-wave amplitude was reduced by more than 25% at the light intensities from -2.2 to 0.38 log cd·s/m2, but scotopic a-wave amplitudes were comparable to those of age-matched wild type mice at all the light intensities tested. In 9-month-old Clrn1-/- mice, scotopic b-wave amplitudes were further reduced by more than 35%, and scotopic a-wave amplitude also showed a small decline as compared with wild type mice. Photopic ERG responses were comparable between Clrn1-/- and wild type mice. Those electrophysiological defects were not associated with a loss of rods. In Clrn1N48K/N48K mice, both a- and b-wave amplitudes were not discernable from those of wild type mice aged up to 10 months. Mutations that are Clrn1-/- biallelic cause visual defects when placed under A/J background. The absence of apparent rod degeneration suggests that the observed phenotype is due to functional defects, and not due to loss of rods. Biallelic Clrn1N48K/N48K mutations did not cause discernible visual defects, suggesting that Clrn1- allele is more severely dysfunctional than ClrnN48K allele.

  8. Computational method and system for modeling, analyzing, and optimizing DNA amplification and synthesis

    Science.gov (United States)

    Vandersall, Jennifer A.; Gardner, Shea N.; Clague, David S.

    2010-05-04

    A computational method and computer-based system of modeling DNA synthesis for the design and interpretation of PCR amplification, parallel DNA synthesis, and microarray chip analysis. The method and system include modules that address the bioinformatics, kinetics, and thermodynamics of DNA amplification and synthesis. Specifically, the steps of DNA selection, as well as the kinetics and thermodynamics of DNA hybridization and extensions, are addressed, which enable the optimization of the processing and the prediction of the products as a function of DNA sequence, mixing protocol, time, temperature and concentration of species.

  9. Biotechnology and genetic engineering in the new drug development. Part III. Biocatalysis, metabolic engineering and molecular modelling.

    Science.gov (United States)

    Stryjewska, Agnieszka; Kiepura, Katarzyna; Librowski, Tadeusz; Lochyński, Stanisław

    2013-01-01

    Industrial biotechnology has been defined as the use and application of biotechnology for the sustainable processing and production of chemicals, materials and fuels. It makes use of biocatalysts such as microbial communities, whole-cell microorganisms or purified enzymes. In the review these processes are described. Drug design is an iterative process which begins when a chemist identifies a compound that displays an interesting biological profile and ends when both the activity profile and the chemical synthesis of the new chemical entity are optimized. Traditional approaches to drug discovery rely on a stepwise synthesis and screening program for large numbers of compounds to optimize activity profiles. Over the past ten to twenty years, scientists have used computer models of new chemical entities to help define activity profiles, geometries and relativities. This article introduces inter alia the concepts of molecular modelling and contains references for further reading.

  10. Synthesis and spectroscopic characterization of some lanthanide(III nitrate complexes of ethyl 2-[2-(1-acetyl-2-oxopropylazo]-4,5-dimethyl-3-thiophenecarboxyate

    Directory of Open Access Journals (Sweden)

    CHEMPAKAM JANARDHANAN ATHIRA

    2011-02-01

    Full Text Available Ethyl 2-[2-(1-acetyl-2-oxopropylazo]-4,5-dimethyl-3-thiophenecarboxyate was synthesized by coupling diazotized ethyl 2-amino-4,5-dimethylthiophene-3-carboxylate with acetylacetone. Based on various spectral studies and elemental analysis, an intramolecularly hydrogen-bonded azo-enol structural form was assigned for the ligand. This ligand is versatile in forming a series of lanthanide(III complexes, viz., lanthanum(III, cerium(III, praseodymium(III, neodymium(III, samarium(III and gadolinium(III, which were characterized through various spectral studies, elemental analysis, magnetic susceptibility measurements, molar conductance and thermal analysis. The spectral data revealed that the ligand acted as a neutral tridentate, coordinating to the metal ion through one of the azo nitrogen atoms, the ester carbonyl and the enolic oxygen of the acetylacetone moiety, without deprotonation. Molar conductance values adequately supported their non-electrolytic nature. The ligand and lanthanum(III complex were subjected to X-ray diffraction studies. In addition, the lanthanum(III complex underwent a facile transesterification reaction on refluxing with methanol for a long period. The thermal behaviour of the lanthanum(III complex was also examined

  11. Data-driven modelling of protein synthesis : A sequence perspective

    NARCIS (Netherlands)

    Gritsenko, A.

    2017-01-01

    Recent advances in DNA sequencing, synthesis and genetic engineering have enabled the introduction of choice DNA sequences into living cells. This is an exciting prospect for the field of industrial biotechnology, which aims at using microorganisms to produce foods, beverages, pharmaceuticals and

  12. A Synthesis of Equilibrium and Historical Models of Landform Development.

    Science.gov (United States)

    Renwick, William H.

    1985-01-01

    The synthesis of two approaches that can be used in teaching geomorphology is described. The equilibrium approach explains landforms and landform change in terms of equilibrium between landforms and controlling processes. The historical approach draws on climatic geomorphology to describe the effects of Quaternary climatic and tectonic events on…

  13. Synthesis and photooxidation of furylthymines; chemiexcitation model studies

    NARCIS (Netherlands)

    Dannenberg, W.; Feringa, Bernard

    1984-01-01

    A method for the synthesis of 1-(5-methyl-2-furoyl)thymine (7) and 1-(5-methyl-2-furyl)thymine (8) is described. Trimethylsilyliodide catalysed addition of 5-methyl-2,4-bis(trimethylsilyloxy)pyrimidine (9) to 2-methyl-2,5-dihydro-2,5-dimethoxyfuran yielded the new thymine derivative 13.

  14. Modelling of flame temperature of solution combustion synthesis of ...

    Indian Academy of Sciences (India)

    Administrator

    The basis of combustion synthesis technique comes from the ... of oxidizer to fuel is calculated using the total oxidizing ..... +. −. ∑. (4) where S/Nm is the mean S/N ratio of all the experimental ..... Minitab Inc., User manual of MINITAB. TM.

  15. Maintenance of EGFR and EGFRvIII expressions in an in vivo and in vitro model of human glioblastoma multiforme

    DEFF Research Database (Denmark)

    Stockhausen, Marie-Thérése; Broholm, Helle; Villingshøj, Mette

    2011-01-01

    Glioblastoma multiforme (GBM) is the most common, and most aggressive primary brain tumor among adults. A vast majority of the tumors express high levels of the epidermal growth factor receptor (EGFR) as a consequence of gene amplification. Furthermore, gene amplification is often associated...... with mutation of EGFR, and the constitutive activated deletion variant EGFRvIII is the most common EGFR mutation found in GBM. Activated EGFR signaling, through overexpression and/or mutation, is involved in increased tumorigenic potential. As such, EGFR is an attractive target for GBM therapy. However......, clinical studies with EGFR inhibitors have shown inconsistent results, and as such, further knowledge regarding the role of EGFR and EGFRvIII in GBM is needed. For this, an appropriate in vivo/in vitro tumor model is required. Here, we report the establishment of an experimental GBM model in which...

  16. Kinetic model building using advanced nuclear medicine techniques: the kinetics of chromium(III) in the human body

    International Nuclear Information System (INIS)

    Lim, T.H.

    1978-06-01

    The purpose of this study is to investigate whether a valid index of chromium (III) nutritional status can be determined with satisfaction through in vivo kinetic analysis. Three normal subjects and three patients suffering from hemochromatosis were periodically scanned with the Donner Laboratory computerized whole body scanners, starting seconds after radiochromium(III) was administered intravenously, up to a period of 84 days. The activity in the liver, adipose and muscle tissues, spleen and bone was quantitated and corrected, by subtraction of the blood circulation activity in that organ; the major concentration was found in the liver and spleen. From the series of scan images, a kinetic model for the radiochromium(III) metabolic pathway was constructed. Computer analysis showed a significant difference between the two classes of subjects in organs as well as whole body radiochromium(III) transfer. Interpretation of these results showed that in patients with excessive iron stores, a smaller amount of chromium bound to plasma protein was found and a corresponding decrease in transfer of chromium into stores in the liver and other tissues was also found

  17. Enhanced FAA-hybrid III numerical dummy model in Madymo for aircraft occupant safety assessment

    NARCIS (Netherlands)

    Boucher, H.; Waagmeester, C.D.

    2003-01-01

    To improve survivability and to minimize the risk of injury to occupants in helicopter crash events, a complete Cabin Safety System concept including safety features and an enhanced FAA-Hybrid III dummy were developed within the HeliSafe project. A numerical tool was also created and validated to

  18. Cyclometalated Iridium(III) Complexes Containing 4,4'-π-Conjugated 2,2'-Bipyridine Derivatives as the Ancillary Ligands: Synthesis, Photophysics, and Computational Studies.

    Science.gov (United States)

    Sarma, Monima; Chatterjee, Tanmay; Bodapati, Ramakrishna; Krishnakanth, Katturi Naga; Hamad, Syed; Rao, S Venugopal; Das, Samar K

    2016-04-04

    This article demonstrates a series of cyclometalated Ir(III) complexes of the type [Ir(III)(C^N)2(N^N)](PF6), where C^N is 2-phenylpyridine, and N^N corresponds to the 4,4'-π-conjugated 2,2'-bipyridine ancillary ligands. All these compounds were synthesized through splitting of the binuclear dichloro-bridged complex precursor, [Ir(C^N)2(μ-Cl)]2, with the appropriate bipyridine ligands followed by the anion exchange reaction. The linear and nonlinear absorption properties of the synthesized complexes were investigated. The absorption spectra of all the title complexes exhibit a broad structureless feature in the spectral region of 350-700 nm with two bands being well-resolved in most of the cases. The structures of all the compounds were modeled in dichloromethane using the density functional theory (DFT) algorithm. The nature of electronic transitions was further comprehended on the basis of time-dependent DFT analysis, which indicates that the origins of various bands are primarily due to intraligand charge transfer transitions along with mixed-metal and ligand-centered transitions. The synthesized compounds are found to be nonemissive at room temperature because of probable nonradiative deactivation pathways of the T1 state that compete with the radiative (phosphorescence) decay modes. However, the frozen solutions of compounds Ir(MS 3) and Ir(MS 5) phosphoresce at the near-IR region, the other complexes remaining nonemissive up to 800 nm wavelength window. The two-photon absorption studies on the synthesized complexes reveal that values of the absorption cross-section are quite notable and lie in the range of 300-1000 GM in the picosecond case and 45-186 GM in the femtosecond case.

  19. Synthesis, spectroscopic characterization, solid state d.c. electrical conductivity and biological studies of some lanthanide(III chloride complexes with a heterocyclic Schiff base ligand

    Directory of Open Access Journals (Sweden)

    K. Mohanan

    2016-07-01

    Full Text Available Condensation of 2-hydroxy-1-naphthaldehyde with 2-amino-3-carboxyethyl-4,5-dimethylthiophene in 1:1 molar ratio, yielded a potentially tridentate Schiff base viz. 2-[N-(2′-hydroxy-1-naphthylideneamino]-3-carboxyethyl-4,5-dimethylthiophene (HNAT. This ligand formed complexes with lanthanum(III, cerium(III, praseodymium(III, neodymium(III, samarium(III, europium(III and gadolinium(III chloride under well defined conditions. These complexes were characterized through elemental analysis, molar conductance, magnetic moment measurements, IR, UV–Vis, FAB mass and 1H NMR spectral studies. Analytical data showed that all the metal complexes exhibited 1:1 metal–ligand ratio. Molar conductance values adequately confirmed the non-electrolytic nature of the metal complexes. The proton NMR spectral observations supplement the IR spectral assignments. The spectral data revealed that the ligand acted as neutral tridentate, coordinating to the metal ion through azomethine nitrogen, ester carbonyl and naphtholate oxygen without deprotonation. The ligand and its lanthanum(III chloride complex were subjected to XRD studies. The lanthanum(III chloride complex has undergone a facile transesterification reaction. The solid state d.c. electrical conductivity of some selected complexes were measured as a function of temperature, indicating the semiconducting nature of the metal complexes. The antimicrobial activities were examined by disk diffusion method against some pathogenic bacterial and fungal species.

  20. Sound Synthesis of the Harpsichord Using a Computationally Efficient Physical Model

    OpenAIRE

    Vesa Välimäki; Henri Penttinen; Mikael Laurson; Jonte Knif; Cumhur Erkut

    2004-01-01

    A sound synthesis algorithm for the harpsichord has been developed by applying the principles of digital waveguide modeling. A modification to the loss filter of the string model is introduced that allows more flexible control of decay rates of partials than is possible with a one-pole digital filter, which is a usual choice for the loss filter. A version of the commuted waveguide synthesis approach is used, where each tone is generated with a parallel combination of the string model and a s...

  1. Synthesis of the hexaamine ligand 1,4,7-tris(3-aminopropyl)-1,4,7-triazacyclononane: Reactivity and x-ray crystal structures of the nickel(II) and cobalt(III) complexes

    International Nuclear Information System (INIS)

    Bushnell, G.W.; Fortier, D.G.; McAuley, A.

    1988-01-01

    The synthesis of the ligand 1,4,7-tris(3-aminopropyl)-1,4,7-triazacyclononane(tapacn) can be achieved by the reaction of 1,4,7-triazacyclononane with an excess of acetonitrile, followed by reduction of the nitrile with sodium metal in toluene. Halide salts of the cobalt(III)(complex A) and nickel(II)(complex B) ions have been prepared and examined by using x-ray crystallography. The crystal structures are reported. The 13 C NMR spectrum of the dismagnetic d 6 Co(III) complex ion is reported. A discussion of the two ligand structures deals with the ligand opening and with trigonal twist angle as related to metal ion size and mechanism for redox processes of the complex. 45 refs., 6 figs., 9 tabs

  2. Gold(III) chloride catalyzed regioselective synthesis of pyrano[3,4-b]indol-1(9H)-ones and evaluation of anticancer potential towards human cervix adenocarcinoma.

    Science.gov (United States)

    Praveen, Chandrasekaran; Ayyanar, Asairajan; Perumal, Paramasivan Thirumalai

    2011-07-15

    A highly regioselective synthesis of pyrano[3,4-b]indol-1(9H)-ones via gold(III) chloride catalyzed cycloisomerization of 3-ethynyl-indole-2-carboxylic acid was achieved in good to excellent yields. These compounds were screened for their in vitro cytotoxicity against human cervical (HeLa) cell lines. Out of ten compounds, three compounds (7d, 7e and 7j) showed comparable proliferation inhibitory activity against the standard drug cisplatin. Compound 7d was found to be the most efficacious with IC(50) value of 0.22μM. Copyright © 2011 Elsevier Ltd. All rights reserved.

  3. Models of Sexual and Relational Orientation: A Critical Review and Synthesis

    Science.gov (United States)

    Moe, Jeffry L.; Reicherzer, Stacee; Dupuy, Paula J.

    2011-01-01

    Many frameworks exist to explain and describe the phenomenon of same-sex sexuality as it applies to human development. This conceptual article provides a critical overview and synthesis of previous models to serve as a theoretical bridge for the suggested multiple continua model of sexual and relational orientations. Recommendations for how…

  4. Synthesis and Characterization of 8-Yttrium(III-Containing 81-Tungsto-8-Arsenate(III, [Y8(CH3COO(H2O18(As2W19O684(W2O62(WO4]43−

    Directory of Open Access Journals (Sweden)

    Masooma Ibrahim

    2015-06-01

    Full Text Available The 8-yttrium(III-containing 81-tungsto-8-arsenate(III [Y8(CH3COO(H2O18(As2W19O684(W2O62(WO4]43− (1 has been synthesized in a one-pot reaction of yttrium(III ions with [B-α-AsW9O33]9− in 1 M NaOAc/HOAc buffer at pH 4.8. Polyanion 1 is composed of four {As2W19O68} units, two {W2O10} fragments, one {WO6} group, and eight YIII ions. The hydrated cesium-sodium salt of 1 (CsNa-1 was characterized in the solid-state by single-crystal XRD, FT-IR spectroscopy, thermogravimetric and elemental analyses.

  5. Models for coolant void reactivity evaluation in Candu Generation II and III+

    International Nuclear Information System (INIS)

    Popov, Alexi V.; Chambon, Richard P.; Le Tellier, Romain; Marleau, Guy; Hebert, Alain

    2008-01-01

    In the simulation of large-break loss-of-coolant accidents, homogenised cross-sections from trans- port calculations are used. These are usually computed in single cells or lattices representative for an infinite repeated pattern. Large coolant accidents in Candu, however, usually exhibit a checkerboard pattern of cooled and voided channels represented by lattices. It is reasonable, therefore, that homogenised cross-sections be produced in assemblies of lattices. This allows simulating the checkerboard voiding pat- tern and more realistically reproducing the lattice boundary conditions. The result is better simulation of the accident and more precise evaluation of coolant-void reactivity. For the present study, homogenised cross-sections are generated in a 2x2 heterogeneous assembly of four lattices for Generation II and III+ Candu designs. Results of reactivity calculations with the reactor code are compared to those using the traditional method. The difference is significant for Generation III+ Candu. (authors)

  6. Synthesis, Characterization and Thermal Decomposition Studies of Cr(III, Mn(II and Fe(III Complexes of N, N '-Bis[1,3-benzodioxol-5-ylmethylene]butane-1,4-diamine

    Directory of Open Access Journals (Sweden)

    Prasad M. Alex

    2009-01-01

    Full Text Available A bidentate Schiff base ligand namely, N,N'-bis-1,3-benzodioxol-5-ylmethylene]butane-1,4-diamine was synthesised by condensing piperonal (3,4-dioxymethylenebenzaldehyde with butane-1,4-diamine. Cr(III, Mn(II, Fe(III complexes of this chelating ligand were synthesised using acetates, chlorides, bromides, nitrates and perchlorates of these metals. The ligand and the complexes were characterised by elemental analysis, 1H NMR, UV-Vis and IR spectra, conductance and magnetic susceptibility measurements and thermogravimetric analysis. The thermograms of three complexes were analysed and the kinetic parameters for the different stages of decompositions were determined.

  7. Adsorption of Sr(II) and Eu(III) on Na-rectorite. Effect of pH, ionic strength, concentration and modelling

    Energy Technology Data Exchange (ETDEWEB)

    Hu, J.; Wang, X.K. [School of Nuclear Science and Engineering, North China Electric Power Univ., BJ (China); Key Lab. of Novel Thin Film Solar Cells, Inst. of Plasma Physics, Chinese Academy of Sciences, Hefei (China); Chen, C.L.; Sheng, G.D.; Li, J.X. [Key Lab. of Novel Thin Film Solar Cells, Inst. of Plasma Physics, Chinese Academy of Sciences, Hefei (China); Chen, Y.X. [School of Nuclear Science and Engineering, North China Electric Power Univ., BJ (China)

    2010-07-01

    The surface charge characteristics of Na-rectorite (NaAl{sub 4}[Si,Al]{sub 8}O{sub 20}(OH){sub 4}.nH{sub 2}O;) were studied by potentiometric acid-base titrations. Sr(II) and Eu(III) adsorptions on Na-rectorite as a function of pH, ionic strength, and Sr(II)/Eu(III) concentrations were carried out to investigate the surface interactions between Sr(II)/Eu(III) with Na-rectorite. The results indicated that the adsorptions of Sr(II) and Eu(III) on Na-rectorite increased with increasing pH and decreased with increasing ionic strength and initial Sr(II)/Eu(III) concentrations, and that the affinity of Na-rectorite for Eu(III) was much higher than for Sr(II). The experimental data of Sr(II)/Eu(III) adsorption were simulated by the diffuse-layer model (DLM) well with the aid of FITEQL 3.2. Simultaneous adsorptions of Sr(II) and Eu(III) on Na-rectorite were also modeled using the DLM. The adsorption mechanisms of Sr(II) and Eu(III) on Na-rectorite may be dominated by ion exchange interaction at low pH or moderate pH, and by surface complexation interaction at high pH. (orig.)

  8. Encyclopedia of two-phase heat transfer and flow III macro and micro flow boiling and numerical modeling fundamentals

    CERN Document Server

    2018-01-01

    Set III of this encyclopedia is a new addition to the previous Sets I and II. It contains 26 invited chapters from international specialists on the topics of numerical modeling of two-phase flows and evaporation, fundamentals of evaporation and condensation in microchannels and macrochannels, development and testing of micro two-phase cooling systems for electronics, and various special topics (surface wetting effects, microfin tubes, two-phase flow vibration across tube bundles). The chapters are written both by renowned university researchers and by well-known engineers from leading corporate research laboratories. Numerous "must read" chapters cover the fundamentals of research and engineering practice on boiling, condensation and two-phase flows, two-phase heat transfer equipment, electronics cooling systems, case studies and so forth. Set III constitutes a "must have" reference together with Sets I and II for thermal engineering researchers and practitioners.

  9. Thermal sensation and comfort models for non-uniform and transient environments: Part III: whole-body sensation and comfort

    OpenAIRE

    Zhang, Hui; Arens, Edward; Huizenga, Charlie; Han, Taeyoung

    2009-01-01

    A three-part series presents the development of models for predicting the local thermal sensation (Part I) and local thermal comfort (Part II) of different parts of the human body, and also the whole-body sensation and comfort (Part III) that result from combinations of local sensation and comfort. The models apply to sedentary activities in a range of environments: uniform and non-uniform, stable and transient. They are based on diverse findings from the literature and from body-part-specifi...

  10. Optimal III-nitride HEMTs: from materials and device design to compact model of the 2DEG charge density

    Science.gov (United States)

    Li, Kexin; Rakheja, Shaloo

    2017-02-01

    In this paper, we develop a physically motivated compact model of the charge-voltage (Q-V) characteristics in various III-nitride high-electron mobility transistors (HEMTs) operating under highly non-equilibrium transport conditions, i.e. high drain-source current. By solving the coupled Schrödinger-Poisson equation and incorporating the two-dimensional electrostatics in the channel, we obtain the charge at the top-of-the-barrier for various applied terminal voltages. The Q-V model accounts for cutting off of the negative momenta states from the drain terminal under high drain-source bias and when the transmission in the channel is quasi-ballistic. We specifically focus on AlGaN and AlInN as barrier materials and InGaN and GaN as the channel material in the heterostructure. The Q-V model is verified and calibrated against numerical results using the commercial TCAD simulator Sentaurus from Synopsys for a 20-nm channel length III-nitride HEMT. With 10 fitting parameters, most of which have a physical origin and can easily be obtained from numerical or experimental calibration, the compact Q-V model allows us to study the limits and opportunities of III-nitride technology. We also identify optimal material and geometrical parameters of the device that maximize the carrier concentration in the HEMT channel in order to achieve superior RF performance. Additionally, the compact charge model can be easily integrated in a hierarchical circuit simulator, such as Keysight ADS and CADENCE, to facilitate circuit design and optimization of various technology parameters.

  11. Direct dimethyl-ether (DME) synthesis by spatial patterned catalyst arrangement. A modeling and simulation study

    Energy Technology Data Exchange (ETDEWEB)

    McBride, K.; Turek, T.; Guettel, R. [Clausthal Univ. of Technology (Germany). Inst. of Chemical Process Engineering

    2011-07-01

    The effect of spatially patterned catalyst beds was investigated for direct DME synthesis from synthesis gas as an example. A layered arrangement of methanol synthesis and dehydration catalyst was chosen and studied by numerical simulation under typical operating conditions for single-step DME synthesis. It was revealed that catalyst layers significantly influence the DME productivity. With an increasing number of layers from 2 to 40, an increase in DME productivity was observed approaching the performance of a physical catalyst mixture for an infinite number of layers. The results prove that a physical mixture of methanol synthesis and dehydration catalyst achieves the highest DME productivity under operating conditions chosen in this study. This can be explained by the higher average methanol concentration for the layered catalyst arrangement and thus stronger equilibrium constraints for the methanol synthesis reaction. Essentially, the layered catalyst arrangement is comparable to a cascade model of the two-step process, which is less efficient in terms of DME yield than the single-step process. However, since a significant effect was found, the layered catalyst arrangement could be beneficial for other reaction systems. (orig.)

  12. Evaluation of Basel III revision of quantitative standards for implementation of internal models for market risk

    Directory of Open Access Journals (Sweden)

    Meera Sharma

    2012-12-01

    Full Text Available This paper studies revisions under Basel III for market risk which allow conservative combination of short and long period Value-at-Risks (VaRs. This is the first study that examines this issue. The performance of the combination method is evaluated through regulatory back tests, unconditional and conditional coverage tests. The combination improves performance in regulatory back tests and tests of unconditional coverage. A common trend is the superior performance of long (1000/750 day in combination with short (190/125 days VaR methods. The combination does not enhance conditional coverage performance. This is the first study on this topic.

  13. Thermodynamic models to predict gas-liquid solubilities in the methanol synthesis, the methanol-higher alcohol synthesis, and the Fischer-Tropsch synthesis via gas-slurry processes

    NARCIS (Netherlands)

    Breman, B.B; Beenackers, A.A C M

    1996-01-01

    Various thermodynamic models were tested concerning their applicability to predict gas-liquid solubilities, relevant for synthesis gas conversion to methanol, higher alcohols, and hydrocarbons via gas-slurry processes. Without any parameter optimization the group contribution equation of state

  14. Synthesis and characterization of meridional isomer of uns-cis-(ethylenediamine-N-N'-di-3-propionato-(S-norleucinatocobalt(III semihydrate

    Directory of Open Access Journals (Sweden)

    SRECKO R. TRIFUNOVIC

    2000-07-01

    Full Text Available The meridional geometrical isomer of uns-cis-(ethylenediamine-N-N'-di-3-propionato(S-norleucinatocobalt(III complex has been prepared by the reaction of sodium uns-cis-(ethylenediamine-N-N'-di-3-propionato(carbonatocobaltate(III with S-norleucine at 75°C. The complex was isolated choromatographically and characterized by elemental analyses, electron absorption and infrared spectroscopy.

  15. Air quality and climate change, Topic 3 of the Model Inter-Comparison Study for Asia Phase III (MICS-Asia III – Part 1: Overview and model evaluation

    Directory of Open Access Journals (Sweden)

    M. Gao

    2018-04-01

    Full Text Available Topic 3 of the Model Inter-Comparison Study for Asia (MICS-Asia Phase III examines how online coupled air quality models perform in simulating high aerosol pollution in the North China Plain region during wintertime haze events and evaluates the importance of aerosol radiative and microphysical feedbacks. A comprehensive overview of the MICS-Asia III Topic 3 study design, including descriptions of participating models and model inputs, the experimental designs, and results of model evaluation, are presented. Six modeling groups from China, Korea and the United States submitted results from seven applications of online coupled chemistry–meteorology models. Results are compared to meteorology and air quality measurements, including data from the Campaign on Atmospheric Aerosol Research Network of China (CARE-China and the Acid Deposition Monitoring Network in East Asia (EANET. The correlation coefficients between the multi-model ensemble mean and the CARE-China observed near-surface air pollutants range from 0.51 to 0.94 (0.51 for ozone and 0.94 for PM2.5 for January 2010. However, large discrepancies exist between simulated aerosol chemical compositions from different models. The coefficient of variation (SD divided by the mean can reach above 1.3 for sulfate in Beijing and above 1.6 for nitrate and organic aerosols in coastal regions, indicating that these compositions are less consistent from different models. During clean periods, simulated aerosol optical depths (AODs from different models are similar, but peak values differ during severe haze events, which can be explained by the differences in simulated inorganic aerosol concentrations and the hygroscopic growth efficiency (affected by varied relative humidity. These differences in composition and AOD suggest that future models can be improved by including new heterogeneous or aqueous pathways for sulfate and nitrate formation under hazy conditions, a secondary organic aerosol (SOA

  16. A new organically templated gallium(III)-doped chromium(III) fluorophosphite, (C2H10N2)[Ga0.98Cr0.02(HPO3)F3] hydrothermal synthesis, crystal structure and spectroscopic properties

    International Nuclear Information System (INIS)

    Fernandez-Armas, Sergio; Mesa, J.L.; Pizarro, J.L.; Lezama, Luis; Arriortua, M.I.; Rojo, T.

    2004-01-01

    A new organically templated fluoro-phosphite gallium(III)-doped chromium(III) with formula (C 2 H 10 N 2 )[Ga 0.98 Cr 0.02 (HPO 3 )F 3 ] has been synthesized by using mild hydrothermal conditions under autogeneous pressure. The crystal structure has been solved from X-ray single-crystal data. The compound crystallizes in the P2 1 2 1 2 1 orthorhombic space group, with the unit-cell parameters a=12.9417(7) A, b=9.4027(6) A, c=6.3502(4) A and Z=4. The final R factors were R1=0.022 (all data) and wR2=0.050. The crystal structure consists of [Ga 0.98 Cr 0.02 (HPO 3 )F 3 ] 2- anionic chains extended along the c-axis, with the ethylenediammonium cations placed in the cavities of the structure delimited by three different chains. The IR and Raman spectra show the characteristic bands of the phosphite oxoanion. The diffuse reflectance spectroscopy allowed us to calculate the Dq and Racah parameters of the Cr(III) cations in octahedral environment. The values are Dq=1375 cm -1 , B=780 cm -1 and C=3420 cm -1 . The polycrystalline ESR spectra performed at X and Q-bands show the signals belonging to the diluted Cr(III) cation in this phase. From the fit of the X-band ESR spectrum at 4.2 K, the calculated values of the axial (D) and rhombic (E) distortion parameters are 0.075 and 0.042 cm -1 , respectively, the components of the g-tensor being g x =1.98, g y =1.99 and g z =1.90

  17. Application of UV-irradiated Fe(III)-nitrilotriacetic acid (UV-Fe(III)NTA) and UV-NTA-Fenton systems to degrade model and natural occurring naphthenic acids.

    Science.gov (United States)

    Zhang, Ying; Chelme-Ayala, Pamela; Klamerth, Nikolaus; Gamal El-Din, Mohamed

    2017-07-01

    Naphthenic acids (NAs) are a highly complex mixture of organic compounds naturally present in bitumen and identified as the primary toxic constituent of oil sands process-affected water (OSPW). This work investigated the degradation of cyclohexanoic acid (CHA), a model NA compound, and natural occurring NAs during the UV photolysis of Fe(III)-nitrilotriacetic acid (UV-Fe(III)NTA) and UV-NTA-Fenton processes. The results indicated that in the UV-Fe(III)NTA process at pH 8, the CHA removal increased with increasing NTA dose (0.18, 0.36 and 0.72 mM), while it was independent of the Fe(III) dose (0.09, 0.18 and 0.36 mM). Moreover, the three Fe concentrations had no influence on the photolysis of the Fe(III)NTA complex. The main responsible species for the CHA degradation was hydroxyl radical (OH), and the role of dissolved O 2 in the OH generation was found to be negligible. Real OSPW was treated with the UV-Fe(III)NTA and UV-NTA-Fenton advanced oxidation processes (AOPs). The removals of classical NAs (O 2 -NAs), oxidized NAs with one additional oxygen atom (O 3 -NAs) and with two additional oxygen atoms (O 4 -NAs) were 44.5%, 21.3%, and 25.2% in the UV-Fe(III)NTA process, respectively, and 98.4%, 86.0%, and 81.0% in the UV-NTA-Fenton process, respectively. There was no influence of O 2 on the NA removal in these two processes. The results also confirmed the high reactivity of the O 2 -NA species with more carbons and increasing number of rings or double bond equivalents. This work opens a new window for the possible treatment of OSPW at natural pH using these AOPs. Copyright © 2017 Elsevier Ltd. All rights reserved.

  18. Hopf and Bautin Bifurcation in a Tritrophic Food Chain Model with Holling Functional Response Types III and IV

    Science.gov (United States)

    Castellanos, Víctor; Castillo-Santos, Francisco Eduardo; Dela-Rosa, Miguel Angel; Loreto-Hernández, Iván

    In this paper, we analyze the Hopf and Bautin bifurcation of a given system of differential equations, corresponding to a tritrophic food chain model with Holling functional response types III and IV for the predator and superpredator, respectively. We distinguish two cases, when the prey has linear or logistic growth. In both cases we guarantee the existence of a limit cycle bifurcating from an equilibrium point in the positive octant of ℝ3. In order to do so, for the Hopf bifurcation we compute explicitly the first Lyapunov coefficient, the transversality Hopf condition, and for the Bautin bifurcation we also compute the second Lyapunov coefficient and verify the regularity conditions.

  19. B → nK* and B → φKS Decays in the Two Higgs Doublet Model III

    International Nuclear Information System (INIS)

    Shuai-Wei, Wang; Tai-Ping, Song; Lin-Xia, Lü

    2008-01-01

    Using the QCD factorization approach, we investigate the large branching ratios of B →φ K s decays and tjhe S φKs anomaly of B →K s decay in the two Higgs doublet model III. With the contributions of flavour-changing neutral current mediated by the neutral Higgs bosons H 0 , h 0 and A 0 at the tree level, we provide a coherent resolution to these anomalies within the constrained parameter spaces, which are 120 bs λ ss | <136. This will be really interesting in searching for the signs of new physics. (the physics of elementary particles and fields)

  20. B→ηK* and B→φKs decays in the two Higgs doublet model III

    International Nuclear Information System (INIS)

    Wang Shuaiwei; Song Taiping; Lv Linxia

    2008-01-01

    Using the QCD factorization approach, we investigate the large branching ratios of B→ηK * decays and the S φK s anomaly of B→φK s decay in the two Higgs doublet model III. With the contributions of flavour-changing neutral current mediated by the neutral Higgs bosons H 0 , h 0 and A 0 at the tree level, we provide a coherent resolution to these anomalies within the constrained parameter spaces, which are 120 bs λ ss |<136. This will be really interesting in searching for the signs of new physics. (authors)

  1. GALEV evolutionary synthesis models – I. Code, input physics and web

    NARCIS (Netherlands)

    Kotulla, R.; Fritze, U.; Weilbacher, P.; Anders, P.

    2009-01-01

    GALEV (GALaxy EVolution) evolutionary synthesis models describe the evolution of stellar populations in general, of star clusters as well as of galaxies, both in terms of resolved stellar populations and of integrated light properties over cosmological time-scales of ≥13 Gyr from the onset of star

  2. Absorption tuning of the green fluorescent protein chromophore: synthesis and studies of model compounds

    DEFF Research Database (Denmark)

    Brøndsted Nielsen, Mogens; Andersen, Lars Henrik; Rinza, Tomás Rocha

    2011-01-01

    The green fluorescent protein (GFP) chromophore is a heterocyclic compound containing a p-hydroxybenzylidine attached to an imidazol-5(4H)-one ring. This review covers the synthesis of a variety of model systems for elucidating the intrinsic optical properties of the chromophore in the gas phase ...

  3. Development of a model for the synthesis of unsaturated polyester by reactive distillation

    NARCIS (Netherlands)

    Shah, M.R.; Zondervan, E.; Oudshoorn, M.L.; Haan, de A.B.; Haan, de A.B.; Kooijman, H.; Górak, A.

    2010-01-01

    Traditionally polyester production is done in a batch reactor equipped with a separation column for batch distillation. A promising alternative for the intensification of this process is reactive distillation. In this paper, a reactive distillation model is developed for the synthesis of an

  4. Mathematical modelling of enzyme synthesis during fermentations: the Q-functions

    Energy Technology Data Exchange (ETDEWEB)

    Nielsen, H K; Martiny, S C

    1981-01-01

    In modeling enzyme synthesis, the Q-function has been generalized to describe ordinary induction and repression as well as mixed induction-repression. The practical use of the Q-function as found in the literature was considered, especially the implications of applying fractional exponents.

  5. A discourse model of affect for text-to-speech synthesis

    CSIR Research Space (South Africa)

    Schlunz, GI

    2013-12-01

    Full Text Available This paper introduces a model of affect to improve prosody in text-to-speech synthesis. It operates on the discourse level of text to predict the underlying linguistic factors that contribute towards emotional appraisal, rather than any particular...

  6. Discovery of Antibiotics-derived Polymers for Gene Delivery using Combinatorial Synthesis and Cheminformatics Modeling

    Science.gov (United States)

    Potta, Thrimoorthy; Zhen, Zhuo; Grandhi, Taraka Sai Pavan; Christensen, Matthew D.; Ramos, James; Breneman, Curt M.; Rege, Kaushal

    2014-01-01

    We describe the combinatorial synthesis and cheminformatics modeling of aminoglycoside antibiotics-derived polymers for transgene delivery and expression. Fifty-six polymers were synthesized by polymerizing aminoglycosides with diglycidyl ether cross-linkers. Parallel screening resulted in identification of several lead polymers that resulted in high transgene expression levels in cells. The role of polymer physicochemical properties in determining efficacy of transgene expression was investigated using Quantitative Structure-Activity Relationship (QSAR) cheminformatics models based on Support Vector Regression (SVR) and ‘building block’ polymer structures. The QSAR model exhibited high predictive ability, and investigation of descriptors in the model, using molecular visualization and correlation plots, indicated that physicochemical attributes related to both, aminoglycosides and diglycidyl ethers facilitated transgene expression. This work synergistically combines combinatorial synthesis and parallel screening with cheminformatics-based QSAR models for discovery and physicochemical elucidation of effective antibiotics-derived polymers for transgene delivery in medicine and biotechnology. PMID:24331709

  7. Equilibrium Model for the Extraction of Am(III), Eu(III), and HNO{sub 3} into DMDOHEMA in TPH

    Energy Technology Data Exchange (ETDEWEB)

    Geist, Andreas [Forschungszentrum Karlsruhe, Institut fuer Nukleare Entsorgung, P.O. Box 3640, 76021 Karlsruhe (Germany)

    2008-07-01

    The extraction of americium(III), europium(III), and nitric acid into DMDOHEMA (N,N'-dimethyl-N,N'-di-octyl-2-[2-hexyl-oxy-ethyl]-malonamide) dissolved in TPH (a kerosene-type diluent) was studied as a function of initial nitric acid and DMDOHEMA concentrations. Nitric acid extraction can be described by the formation of three complexes, HNO{sub 3}-L{sub 2}, HNO{sub 3}-L, and (HNO{sub 3}){sub 2}-L. Americium(III) extraction is best described by the formation of three complexes, Am(NO{sub 3}){sub 3}-L{sub 4}, Am(NO{sub 3}){sub 3}-HNO{sub 3}-L{sub 3}, and Am(NO{sub 3}){sub 3}-(HNO{sub 3}){sub 2}-L{sub 2}. However, some deviations occur at higher nitric acid concentrations. These deviations may be explained by the simplified but questionable assumption of constant activity coefficients in the organic phase. (author)

  8. An analytic current-voltage model for quasi-ballistic III-nitride high electron mobility transistors

    Science.gov (United States)

    Li, Kexin; Rakheja, Shaloo

    2018-05-01

    We present an analytic model to describe the DC current-voltage (I-V) relationship in scaled III-nitride high electron mobility transistors (HEMTs) in which transport within the channel is quasi-ballistic in nature. Following Landauer's transport theory and charge calculation based on two-dimensional electrostatics that incorporates negative momenta states from the drain terminal, an analytic expression for current as a function of terminal voltages is developed. The model interprets the non-linearity of access regions in non-self-aligned HEMTs. Effects of Joule heating with temperature-dependent thermal conductivity are incorporated in the model in a self-consistent manner. With a total of 26 input parameters, the analytic model offers reduced empiricism compared to existing GaN HEMT models. To verify the model, experimental I-V data of InAlN/GaN with InGaN back-barrier HEMTs with channel lengths of 42 and 105 nm are considered. Additionally, the model is validated against numerical I-V data obtained from DC hydrodynamic simulations of an unintentionally doped AlGaN-on-GaN HEMT with 50-nm gate length. The model is also verified against pulsed I-V measurements of a 150-nm T-gate GaN HEMT. Excellent agreement between the model and experimental and numerical results for output current, transconductance, and output conductance is demonstrated over a broad range of bias and temperature conditions.

  9. Gold(III) complexes with 2-substituted pyridines as experimental anticancer agents: solution behavior, reactions with model proteins, antiproliferative properties.

    Science.gov (United States)

    Maiore, Laura; Cinellu, Maria Agostina; Nobili, Stefania; Landini, Ida; Mini, Enrico; Gabbiani, Chiara; Messori, Luigi

    2012-03-01

    Gold(III) compounds form a family of promising cytotoxic and potentially anticancer agents that are currently undergoing intense preclinical investigations. Four recently synthesized and characterized gold(III) derivatives of 2-substituted pyridines are evaluated here for their biological and pharmacological behavior. These include two cationic adducts with 2-pyridinyl-oxazolines, [Au(pyox(R))Cl(2)][PF(6)], [pyox(R)=(S)-4-benzyl-2-(pyridin-2-yl)-4,5-dihydrooxazole, I; (S)-4-iso-propyl-2-(pyridin-2-yl)-4,5-dihydrooxazole, II] and two neutral complexes [Au(N,N'OH)Cl(2)], III, and [Au(N,N',O)Cl], IV, containing the deprotonated ligand N-(1-hydroxy-3-iso-propyl-2-yl)pyridine-2-carboxamide, N,N'H,OH, resulting from ring opening of bound pyox(R) ligand of complex II by hydroxide ions. The solution behavior of these compounds was analyzed. These behave as classical prodrugs: activation of the metal center typically takes place through release of the labile chloride ligands while the rest of the molecule is not altered; alternatively, activation may occur through gold(III) reduction. All compounds react eagerly with the model protein cyt c leading to extensive protein metalation. ESI MS experiments revealed details of gold-cyt c interactions and allowed us to establish the nature of protein bound metal containing fragments. The different behavior displayed by I and II compared to III and IV is highlighted. Remarkable cytotoxic properties, against the reference human ovarian carcinoma cell lines A2780/S and A2780/R were disclosed for all tested compounds with IC(50) values ranging from 1.43 to 6.18 μM in the sensitive cell line and from 1.59 to 10.86 μM in the resistant one. The common ability of these compounds to overcome cisplatin resistance is highlighted. The obtained results are thoroughly discussed in the frame of current knowledge on cytotoxic gold compounds. Copyright © 2011 Elsevier Inc. All rights reserved.

  10. Fatigue crack growth in mixed mode I+III+III non proportional loading conditions in a 316 stainless steel, experimental analysis and modelization of the effects of crack tip plasticity

    International Nuclear Information System (INIS)

    Fremy, F.

    2012-01-01

    This thesis deals with fatigue crack growth in non-proportional variable amplitude mixed mode I + II + III loading conditions and analyses the effects of internal stresses stemming from the confinement of the plastic zone in small scale yielding conditions. The tests showed that there are antagonistic long-distance and short-distance effects of the loading history on fatigue crack growth. The shape of loading path, and not only the maximum and minimum values in this path, is crucial and, by comparison, the effects of contact and friction are of lesser importance. Internal stresses play a major role on the fatigue crack growth rate and on the crack path. An approach was developed to analyze the elastic-plastic behavior of a representative section of the crack front using the FEA. A model reduction technic is used to extract the relevant information from the FE results. To do so, the velocity field is partitioned into mode I, II, III elastic and plastic components, each component being characterized by an intensity factor and a fixed spatial distribution. The calculations were used to select seven loading paths in I + II and I + II + III mixed mode conditions, which all have the same amplitudes for each mode, the same maximum, minimum and average values. These paths are supposed to be equivalent in the sense of common failure criteria, but differ significantly when the elastic-plastic behavior of the material is accounted for. The results of finite element simulations and of simulations using a simplified model proposed in this thesis are both in agreement with experimental results. The approach was also used to discuss the role of mode III loading steps. Since the material behavior is nonlinear, the nominal loading direction does not coincide with the plastic flow direction. Adding a mode III loading step in a mode I+II fatigue cycle, may, in some cases, significantly modify the behaviour of the crack (crack growth rate, crack path and plastic flow). (author)

  11. The Qinshan phase III project-a successful model of sino-canadian cooperation

    International Nuclear Information System (INIS)

    Pang, S.H.H.; Alikhan, S.; Gu Jun

    2005-01-01

    The Qinshan Phase III (CANDU) Project, the largest-scale cooperative project between China and Canada, was completed in 2003 well in advance of the schedule and 10% under budget. The Third Qinshan (Phase III) Nuclear Power Plant (TQNPP) was built in record times: Unit 1 achieved commercial operation on December 31, 2002 and Unit 2 on July 20, 2003, 43 days and 115 days ahead of schedule respectively. Improvements in design and construction methods allowed Unit 1 to be constructed in 51.5 months from First Concrete to Criticality - a record in China for nuclear power plants. The key factors are project management and project management tools, quality assurance, construction methods, electronic documentation with configuration control that provides up-to-date on-line information, CADDS design linked with material management and control. New design and construction techniques were introduced by combining conventional AECL practices with working experiences in China. The most advanced tools and techniques for achieving optimum construction quality, schedule and cost were used. Successful application of advanced project management methods and tools has benefited TQNPC in its subsequent plant operation, and the Chinese contractors in advancing their capabilities in future nuclear projects in China as well as enhancing their opportunities internationally. Excellent co-operation and teamwork within the integrated TQNPC/AECL Commissioning Team with well documented QA program, process and procedures also contributed to the remarkable success of the Project. AECL's initial assessment, based on lessons learned, showed that the project schedule could readily be reduced to 66 months and the capital costs reduced by 25% for a replication project. AECL is building on this experience and successful results of TQNPP in its Advanced CANDU Reactor TM (ACR TM ) ** design. (authors)

  12. Model for the mechanism and regulation of chitosan synthesis in Mucor rouxii

    International Nuclear Information System (INIS)

    Davis, L.L.; Bartnicki-Garcia, S.

    1984-01-01

    The cell walls of mucoraceous fungi are characterized by the joint occurrence of chitosan and chitin, the β-1,4-linked polysaccharides of G1cN and G1cNAc, respectively. It has been proposed that chitosan is made from chitin by enzymatic deacetylation, but the evidence is inconclusive since the deacetylase isolated from Mucor rouxii is effective against glycol chitin, but not against genuine chitin; consequently, chitosan synthesis in vitro was not achieved. The authors discovered that the same deacetylase can deacetylate chitin efficiently if it is allowed to act on chitin chains as they are being formed; i.e. the simultaneous presence and operation of chitin synthetase and chitin deacetylase is required for chitosan synthesis. Subsequent studies on the effect of digitonin on chitosan synthesis were the basis for a model the authors have developed for the regulation of chitosan and chitin syntheses in vivo

  13. An efficient one-pot three-component synthesis of α-amino nitriles via Strecker reaction catalysed by bismuth(III nitrate

    Directory of Open Access Journals (Sweden)

    S. Sheik Mansoor

    2016-09-01

    Full Text Available A convenient and efficient one-pot method for the synthesis of a variety of α-amino nitriles from aldehydes, amines and trimethylsilyl cyanide (TMSCN in the presence of a catalytic amount of Bi(NO33 at room temperature in acetonitrile (MeCN is described. The significant features of this method are simple work-up procedure, inexpensive and non-toxic catalyst, shorter reaction times and excellent product yields. The catalyst Bi(NO33 can be reused. The reusability of the catalyst has been studied for the synthesis of various amino nitriles.

  14. Evaluation of Simulated Marine Aerosol Production Using the WaveWatchIII Prognostic Wave Model Coupled to the Community Atmosphere Model within the Community Earth System Model

    Energy Technology Data Exchange (ETDEWEB)

    Long, M. S. [Harvard Univ., Cambridge, MA (United States). School of Engineering and Applied Sciences; Keene, William C. [Univ. of Virginia, Charlottesville, VA (United States). Dept. of Environmental Sciences; Zhang, J. [Univ. of North Dakota, Grand Forks, ND (United States). Dept. of Atmospheric Sciences; Reichl, B. [Univ. of Rhode Island, Narragansett, RI (United States). Graduate School of Oceanography; Shi, Y. [Univ. of North Dakota, Grand Forks, ND (United States). Dept. of Atmospheric Sciences; Hara, T. [Univ. of Rhode Island, Narragansett, RI (United States). Graduate School of Oceanography; Reid, J. S. [Naval Research Lab. (NRL), Monterey, CA (United States); Fox-Kemper, B. [Brown Univ., Providence, RI (United States). Earth, Environmental and Planetary Sciences; Craig, A. P. [National Center for Atmospheric Research, Boulder, CO (United States); Erickson, D. J. [Oak Ridge National Lab. (ORNL), Oak Ridge, TN (United States). Computer Science and Mathematics Division; Ginis, I. [Univ. of Rhode Island, Narragansett, RI (United States). Graduate School of Oceanography; Webb, A. [Univ. of Tokyo (Japan). Dept. of Ocean Technology, Policy, and Environment

    2016-11-08

    Primary marine aerosol (PMA) is emitted into the atmosphere via breaking wind waves on the ocean surface. Most parameterizations of PMA emissions use 10-meter wind speed as a proxy for wave action. This investigation coupled the 3rd generation prognostic WAVEWATCH-III wind-wave model within a coupled Earth system model (ESM) to drive PMA production using wave energy dissipation rate – analogous to whitecapping – in place of 10-meter wind speed. The wind speed parameterization did not capture basin-scale variability in relations between wind and wave fields. Overall, the wave parameterization did not improve comparison between simulated versus measured AOD or Na+, thus highlighting large remaining uncertainties in model physics. Results confirm the efficacy of prognostic wind-wave models for air-sea exchange studies coupled with laboratory- and field-based characterizations of the primary physical drivers of PMA production. No discernible correlations were evident between simulated PMA fields and observed chlorophyll or sea surface temperature.

  15. Modeling of Chromium (III) Removal from Heavy Metals Mixture Solutions in Continuous Flow Systems: A Comparative Study between BDST and Yoon -Nelson Models

    International Nuclear Information System (INIS)

    Ahmed, A.Z.

    2011-01-01

    The aim of this work is to study modeling of chromium (III) removal from aqueous solution using activated carbon as adsorbent. Studies have been conducted in a continuous fixed bed packed column under different operating conditions such as bed height, flow rate, fluid velocity and fixed adsorbent particle size. The Yoon Nelson model was applied to experimental data to predict the breakthrough curves by calculating the rate constant k and 50 % breakthrough time, θ. The Bed Depth Service Time (BDST) was applied to determine BDST constant K and the capacity of adsorbent, No. Results obtained from both models are compared with the experimental breakthrough curves and a satisfactory agreement was noticed. Therefore, the Yoon - Nelson and BDST models were found suitable for determining the parameters of the column design. The Y 000 - Nelson model was found more accurate in representing the system in comparison with the BDST model although it is less complicated than other models

  16. Analysis and synthesis for interval type-2 fuzzy-model-based systems

    CERN Document Server

    Li, Hongyi; Lam, Hak-Keung; Gao, Yabin

    2016-01-01

    This book develops a set of reference methods capable of modeling uncertainties existing in membership functions, and analyzing and synthesizing the interval type-2 fuzzy systems with desired performances. It also provides numerous simulation results for various examples, which fill certain gaps in this area of research and may serve as benchmark solutions for the readers. Interval type-2 T-S fuzzy models provide a convenient and flexible method for analysis and synthesis of complex nonlinear systems with uncertainties.

  17. Optics elements for modeling electrostatic lenses and accelerator components: III. Electrostatic deflectors

    International Nuclear Information System (INIS)

    Brown, T.A.; Gillespie, G.H.

    2000-01-01

    Ion-beam optics models for simulating electrostatic prisms (deflectors) of different geometries have been developed for the envelope (matrix) computer code TRACE 3-D as a part of the development of a suite of electrostatic beamline element models which includes lenses, acceleration columns, quadrupoles and prisms. The models for electrostatic prisms are described in this paper. The electrostatic prism model options allow the first-order modeling of cylindrical, spherical and toroidal electrostatic deflectors. The application of these models in the development of ion-beam transport systems is illustrated through the modeling of a spherical electrostatic analyzer as a component of the new low-energy beamline at the Center for Accelerator Mass Spectrometry. Although initial tests following installation of the new beamline showed that the new spherical electrostatic analyzer was not behaving as predicted by these first-order models, operational conditions were found under which the analyzer now works properly as a double-focusing spherical electrostatic prism

  18. Rich dynamics of a food chain model with ratio-dependent type III ...

    African Journals Online (AJOL)

    user

    prey dynamics is to incorporate discrete delay into the predator equations. ... models may be found in classical books of Gopalsamy (1992), Macdonald (1989) .... Model (1) has 10 parameters in all, which make mathematical analysis complex.

  19. Energetic co-ordination compounds: synthesis, characterization and thermolysis studies on bis-(5-nitro-2H-tetrazolato-N2)tetraammine cobalt(III) perchlorate (BNCP) and its new transition metal (Ni/Cu/Zn) perchlorate analogues

    International Nuclear Information System (INIS)

    Talawar, M.B.; Agrawal, A.P.; Asthana, S.N.

    2005-01-01

    Bis-(5-nitro-2H-tetrazolato-N 2 )tetraammine[cobalt(III)/nickel(III)] perchlorates (BNCP/BNNP) and mono-(5-nitro-H-tetrazolato-N)triammine [copper(II)/zinc(II)] perchlorates (MNCuP/MNZnP) have been synthesized during this work. The synthesis was carried out by addition of carbonato tetraammine metal [Co/Ni/Cu/Zn] nitrate [CTCN/CTNN/CTCuN/CTZnN] to the aqueous solution of sodium salt of 5-nitrotetrazole followed by reaction with perchloric acid. The precursors were synthesized by the reaction of aqueous solution of their respective nitrates with ammonium carbonate at 70 deg. C. The complexes and their precursors were characterized by determining metal and perchlorate content as well as infrared (IR), electron spectra for chemical analysis (ESCA) and X-ray diffraction (XRD) techniques. The TG profiles indicated that BNCP, BNNP and MNCuP are thermally stable up to the temperature of 260-278 deg. C unlike MNZnP (150 deg. C). Sudden exothermic decomposition was observed in case of bis-(5-nitro-2H-tetrazolato-N 2 )tetraammine cobalt(III) perchlorate, bis-(5-nitro-2H-tetrazolato-N 2 )tetraammine nickel(III) perchlorate and mono-(5-nitro-H-tetrazolato-N)triammine zinc(II) perchlorate resulting in the severe damage of the sample cup. Sensitivity data indicated that the Co/Ni/Cu complexes are more friction sensitive (3-4.8 kg) than mono-(5-nitro-H-tetrazolato-N)triammine zinc(II) perchlorate (14 kg). The impact sensitivity results of the complexes corresponded to h 50% of 30-36 cm

  20. Optics Elements for Modeling Electrostatic Lenses and Accelerator Components: III. Electrostatic Deflectors

    International Nuclear Information System (INIS)

    Brown, T.A.; Gillespie, G.H.

    1999-01-01

    Ion-beam optics models for simulating electrostatic prisms (deflectors) of different geometries have been developed for the computer code TRACE 3-D. TRACE 3-D is an envelope (matrix) code, which includes a linear space charge model, that was originally developed to model bunched beams in magnetic transport systems and radiofrequency (RF) accelerators. Several new optical models for a number of electrostatic lenses and accelerator columns have been developed recently that allow the code to be used for modeling beamlines and accelerators with electrostatic components. The new models include a number of options for: (1) Einzel lenses, (2) accelerator columns, (3) electrostatic prisms, and (4) electrostatic quadrupoles. A prescription for setting up the initial beam appropriate to modeling 2-D (continuous) beams has also been developed. The models for electrostatic prisms are described in this paper. The electrostatic prism model options allow the modeling of cylindrical, spherical, and toroidal electrostatic deflectors. The application of these models in the development of ion-beam transport systems is illustrated through the modeling of a spherical electrostatic analyzer as a component of the new low energy beamline at CAMS

  1. Synthesis, characterization, spectroscopic and catalytic oxidation studies of Fe(III), Ni(II), Co(III), V(IV) and U(VI) Schiff base complexes with N, O donor ligands derived from 2,3-diaminopyridine

    Energy Technology Data Exchange (ETDEWEB)

    Zabardasti, Abedien; Shangaie, Sayed Asad [Lorestan Univ., Khorramabad (Iran, Islamic Republic of). Dept. of Chemistry

    2016-10-15

    Fifteen new complexes of transition metals were designed using three Schiff base ligands and aldol condensation of 2,3-diaminopyridine with 5-R-2-hydroxybenzaldehyde (R = F, Cl, Br) in the 1:2 molar ratio. The tetradentate ligands N,N{sup '}-bis(5-R-2-hydroxybenzaldehyde) pyridine were acquired with the common formula H{sub 2}[(5-R-sal){sub 2}py] and characterized by IR, UV-Vis spectra, {sup 1}H-NMR and elemental analysis. These ligands produce 1:1 complexes M[(5-R-sal){sub 2}py] with Fe(III), Ni(II), Co(III), V(IV) and U(VI) metal ions. The electronic property and nature of complexes were identified by IR, UV-Vis spectra, elemental analysis, X-ray crystallography and cyclic voltammetric methods. The catalytic activity of complexes for epoxidation of styrene with UHP as primary oxidant at minimal temperature (10 C) has been planned. The spectral data of the ligands and their complexes are deliberate in connection with the structural changes which happen due to complex preparation. The electrochemical outcome has good conformability with what suggested for electronic interaction among metal center and ligand by the UV-Vis and IR measurements.

  2. Synthesis of linear alkylbenzene sulphonate intercalated iron(II) iron(III) hydroxide sulphate (green rust) and adsorption of carbon tetrachloride

    DEFF Research Database (Denmark)

    Ayala Luis, Karina Barbara; Kaldor, D.K.; Bender Koch, Christian

    2007-01-01

    ) into the interlayer space of synthetic sulphate green rust, GR . Mössbauer analysis of GRLAS indicates that the structure of the organo-GR is very similar to SO4 that of the initial GR with regard to the FeII/FeIII ratio and local coordination of Fe atoms. X-ray SO4 diffraction demonstrates that the GRLAS formed...

  3. Synthesis and characterization of nano-pore thallium (III) ion-imprinted polymer as a new sorbent for separation and preconcentration of thallium.

    Science.gov (United States)

    Arbab-Zavar, Mohammad Hossien; Chamsaz, Mahmoud; Zohuri, Golamhossien; Darroudi, Abolfazl

    2011-01-15

    Thallium (III) ion-imprinted polymer (IIP) particles were synthesized by preparing the ternary complex of thallium (III) ions with 5,7-dichloroquinoline-8-ol (DCQ) and 4-vinylpyridine (VP). Thermal copolymerization with methyl methacrylate (functional monomer, MMA) and ethyleneglycoldimethacrylate (cross-linking monomer, EGDMA) was then performed in the presence of acetonitrile (porogen) and 2,2- azobisisobutyronitrile(initiator, AIBN). The imprinted ion was removed from polymer by stirring of the above particles with 5M HNO(3) to obtain the leached IIP particles. Moreover, control polymer (CP) particles were similarly prepared without the thallium (III) ions. The unleached and leached IIP particles were characterized by surface area analysis (BET), X-ray diffraction (XRD), Fourier transform infra-red spectroscopy (FT-IR), thermo gravimetric analysis (TGA) and scanning electron microscopy (SEM). The preconcentration of thallium (III) from aqueous solution was studied during rebinding with the leached IIP particles as a function of pH, the weight of the polymer material, the uptake and desorption times, the aqueous phase and the desorption volumes. Electrothermal atomic absorption spectrometry (ETAAS) was employed for determination of thallium in aqueous solution. The limit of detection for the method was 0.02 ng mL(-1), while the relative standard deviation for five replicates was 2.6%. Copyright © 2010 Elsevier B.V. All rights reserved.

  4. Synthesis, FT–IR characterization and crystal structure of aqua(5,10,15,20-tetraphenylporphyrinato-κ4Nmanganese(III trifluoromethanesulfonate

    Directory of Open Access Journals (Sweden)

    Wafa Harhouri

    2016-05-01

    Full Text Available In the title salt, [Mn(C44H28N4(H2O](CF3SO3 or [MnIII(TPP(H2O](CF3SO3 (where TPP is the dianion of 5,10,15,20-tetraphenylporphyrin, the MnIII cation is chelated by the four pyrrole N atoms of the porphyrinate anion and additionally coordinated by an aqua ligand in an apical site, completing the distorted square-pyramidal coordination environment. The average Mn—N(pyrrole bond length is 1.998 (9 Å and the Mn—O(aqua bond length is 2.1057 (15 Å. The central MnIII ion is displaced by 0.1575 (5 Å from the N4C20 mean plane of the porphyrinate anion towards the apical aqua ligand. The porphyrinate macrocycle exhibits a moderate ruffling and strong saddle deformations. In the crystal lattice, the [MnIII(TPP(H2O]+ cation and the trifluoromethanesulfonate counter-ions are arranged in alternating planes packed along [001]. The components are linked together through O—H...O hydrogen bonds and much weaker C—H...O and C—H...F interactions. The crystal packing is further stabilized by weak C—H...π interactions involving the pyrrole and phenyl rings of the porphyrin moieties.

  5. Microscale Synthesis, Reactions, and (Super 1)H NMR Spectroscopic Investigations of Square Planar Macrocyclic, Tetramido-N Co(III) Complexes Relevant to Green Chemistry

    Science.gov (United States)

    Watson, Tanya T.; Uffelman, Erich S.; Lee, Daniel W., III; Doherty, Jonathan R.; Schulze, Carl; Burke, Amy L.; Bonnema, Kristen, R.

    2004-01-01

    The microscale preparation, characterization, and reactivity of a square planar Co(III) complex that has grown out of a program to introduce experiments of relevance to green chemistry into the undergraduate curriculum is presented. The given experiments illustrate the remarkable redox and aqueous acid-base stability that make the macrocycles very…

  6. DECOVALEX III PROJECT. Mathematical Models of Coupled Thermal-Hydro-Mechanical Processes for Nuclear Waste Repositories. Executive Summary

    Energy Technology Data Exchange (ETDEWEB)

    Jing, L.; Stephansson, O. [Royal Inst. of Technology, Stockholm (Sweden). Engineering Geology; Tsang, C.F. [Lawrence Berkely National Laboratory, Berkeley, CA (United States). Earth Science Div.; Mayor, J.C. [ENRESA, Madrid (Spain); Kautzky, F. [Swedish Nuclear Power Inspectorate, Stockholm (Sweden)] (eds.)

    2005-02-15

    DECOVALEX is an international consortium of governmental agencies associated with the disposal of high-level nuclear waste in a number of countries. The consortium's mission is the DEvelopment of COupled models and their VALidation against EXperiments. Hence the acronym/name DECOVALEX. Currently, agencies from Canada, Finland, France, Germany, Japan, Spain, Switzerland, Sweden, United Kingdom, and the United States are in DECOVALEX. Emplacement of nuclear waste in a repository in geologic media causes a number of physical processes to be intensified in the surrounding rock mass due to the decay heat from the waste. The four main processes of concern are thermal, hydrological, mechanical and chemical. Interactions or coupling between these heat-driven processes must be taken into account in modeling the performance of the repository for such modeling to be meaningful and reliable. DECOVALEX III is organized around four tasks. The FEBEX (Full-scale Engineered Barriers EXperiment) in situ experiment being conducted at the Grimsel site in Switzerland is to be simulated and analyzed in Task 1. Task 2, centered around the Drift Scale Test (DST) at Yucca Mountain in Nevada, USA, has several sub-tasks (Task 2A, Task 2B, Task 2C and Task 2D) to investigate a number of the coupled processes in the DST. Task 3 studies three benchmark problems: a) the effects of thermal-hydrologic-mechanical (THM) coupling on the performance of the near-field of a nuclear waste repository (BMT1); b) the effect of upscaling THM processes on the results of performance assessment (BMT2); and c) the effect of glaciation on rock mass behavior (BMT3). Task 4 is on the direct application of THM coupled process modeling in the performance assessment of nuclear waste repositories in geologic media. This executive summary presents the motivation, structure, objectives, approaches, and the highlights of the main achievements and outstanding issues of the tasks studied in the DECOVALEX III project

  7. DECOVALEX III PROJECT. Mathematical Models of Coupled Thermal-Hydro-Mechanical Processes for Nuclear Waste Repositories. Executive Summary

    International Nuclear Information System (INIS)

    Jing, L.; Stephansson, O.; Kautzky, F.

    2005-02-01

    DECOVALEX is an international consortium of governmental agencies associated with the disposal of high-level nuclear waste in a number of countries. The consortium's mission is the DEvelopment of COupled models and their VALidation against EXperiments. Hence the acronym/name DECOVALEX. Currently, agencies from Canada, Finland, France, Germany, Japan, Spain, Switzerland, Sweden, United Kingdom, and the United States are in DECOVALEX. Emplacement of nuclear waste in a repository in geologic media causes a number of physical processes to be intensified in the surrounding rock mass due to the decay heat from the waste. The four main processes of concern are thermal, hydrological, mechanical and chemical. Interactions or coupling between these heat-driven processes must be taken into account in modeling the performance of the repository for such modeling to be meaningful and reliable. DECOVALEX III is organized around four tasks. The FEBEX (Full-scale Engineered Barriers EXperiment) in situ experiment being conducted at the Grimsel site in Switzerland is to be simulated and analyzed in Task 1. Task 2, centered around the Drift Scale Test (DST) at Yucca Mountain in Nevada, USA, has several sub-tasks (Task 2A, Task 2B, Task 2C and Task 2D) to investigate a number of the coupled processes in the DST. Task 3 studies three benchmark problems: a) the effects of thermal-hydrologic-mechanical (THM) coupling on the performance of the near-field of a nuclear waste repository (BMT1); b) the effect of upscaling THM processes on the results of performance assessment (BMT2); and c) the effect of glaciation on rock mass behavior (BMT3). Task 4 is on the direct application of THM coupled process modeling in the performance assessment of nuclear waste repositories in geologic media. This executive summary presents the motivation, structure, objectives, approaches, and the highlights of the main achievements and outstanding issues of the tasks studied in the DECOVALEX III project. The

  8. Crystallographic and Modeling Studies of RNase III Suggest a Mechanism for Double-Stranded RNA Cleavage | Center for Cancer Research

    Science.gov (United States)

    Background: Ribonuclease III belongs to the family of Mg2+-dependent endonucleases that show specificity for double-stranded RNA (dsRNA). RNase III is conserved in all known bacteria and eukaryotes and has 1–2 copies of a 9-residue consensus sequence, known as the RNase III signature motif. The bacterial RNase III proteins are the simplest, consisting of two domains: an

  9. Dynamic plantwide modeling, uncertainty and sensitivity analysis of a pharmaceutical upstream synthesis: Ibuprofen case study

    DEFF Research Database (Denmark)

    Montes, Frederico C. C.; Gernaey, Krist; Sin, Gürkan

    2018-01-01

    A dynamic plantwide model was developed for the synthesis of the Active pharmaceutical Ingredient (API) ibuprofen, following the Hoescht synthesis process. The kinetic parameters, reagents, products and by-products of the different reactions were adapted from literature, and the different process...... operations integrated until the end process, crystallization and isolation of the ibuprofen crystals. The dynamic model simulations were validated against available measurements from literature and then used as enabling tool to analyze the robustness of design space. To this end, sensitivity of the design...... space towards input disturbances and process uncertainties (from physical and model parameters) is studied using Monte Carlo simulations. The results quantify the uncertainty of the quality of product attributes, with particular focus on crystal size distribution and ibuprofen crystalized. The ranking...

  10. Enzymatic Synthesis of Ampicillin: Nonlinear Modeling, Kinetics Estimation, and Adaptive Control

    Directory of Open Access Journals (Sweden)

    Monica Roman

    2012-01-01

    Full Text Available Nowadays, the use of advanced control strategies in biotechnology is quite low. A main reason is the lack of quality of the data, and the fact that more sophisticated control strategies must be based on a model of the dynamics of bioprocesses. The nonlinearity of the bioprocesses and the absence of cheap and reliable instrumentation require an enhanced modeling effort and identification strategies for the kinetics. The present work approaches modeling and control strategies for the enzymatic synthesis of ampicillin that is carried out inside a fed-batch bioreactor. First, a nonlinear dynamical model of this bioprocess is obtained by using a novel modeling procedure for biotechnology: the bond graph methodology. Second, a high gain observer is designed for the estimation of the imprecisely known kinetics of the synthesis process. Third, by combining an exact linearizing control law with the on-line estimation kinetics algorithm, a nonlinear adaptive control law is designed. The case study discussed shows that a nonlinear feedback control strategy applied to the ampicillin synthesis bioprocess can cope with disturbances, noisy measurements, and parametric uncertainties. Numerical simulations performed with MATLAB environment are included in order to test the behavior and the performances of the proposed estimation and control strategies.

  11. Change detection in the dynamics of an intracellular protein synthesis model using nonlinear Kalman filtering.

    Science.gov (United States)

    Rigatos, Gerasimos G; Rigatou, Efthymia G; Djida, Jean Daniel

    2015-10-01

    A method for early diagnosis of parametric changes in intracellular protein synthesis models (e.g. the p53 protein - mdm2 inhibitor model) is developed with the use of a nonlinear Kalman Filtering approach (Derivative-free nonlinear Kalman Filter) and of statistical change detection methods. The intracellular protein synthesis dynamic model is described by a set of coupled nonlinear differential equations. It is shown that such a dynamical system satisfies differential flatness properties and this allows to transform it, through a change of variables (diffeomorphism), to the so-called linear canonical form. For the linearized equivalent of the dynamical system, state estimation can be performed using the Kalman Filter recursion. Moreover, by applying an inverse transformation based on the previous diffeomorphism it becomes also possible to obtain estimates of the state variables of the initial nonlinear model. By comparing the output of the Kalman Filter (which is assumed to correspond to the undistorted dynamical model) with measurements obtained from the monitored protein synthesis system, a sequence of differences (residuals) is obtained. The statistical processing of the residuals with the use of x2 change detection tests, can provide indication within specific confidence intervals about parametric changes in the considered biological system and consequently indications about the appearance of specific diseases (e.g. malignancies).

  12. Ammonia synthesis and decomposition on a Ru-based catalyst modeled by first-principles

    DEFF Research Database (Denmark)

    Hellman, A.; Honkala, Johanna Karoliina; Remediakis, Ioannis

    2009-01-01

    A recently published first-principles model for the ammonia synthesis on an unpromoted Ru-based catalyst is extended to also describe ammonia decomposition. In addition, further analysis concerning trends in ammonia productivity, surface conditions during the reaction, and macro-properties, such ......A recently published first-principles model for the ammonia synthesis on an unpromoted Ru-based catalyst is extended to also describe ammonia decomposition. In addition, further analysis concerning trends in ammonia productivity, surface conditions during the reaction, and macro......-properties, such as apparent activation energies and reaction orders are provided. All observed trends in activity are captured by the model and the absolute value of ammonia synthesis/decomposition productivity is predicted to within a factor of 1-100 depending on the experimental conditions. Moreover it is shown: (i......) that small changes in the relative adsorption potential energies are sufficient to get a quantitative agreement between theory and experiment (Appendix A) and (ii) that it is possible to reproduce results from the first-principles model by a simple micro-kinetic model (Appendix B)....

  13. Synthesis of a 3D lanthanum(III) MOFs as a multi-chemosensor to Cr(VI)-containing anion and Fe(III) cation based on a flexible ligand

    Science.gov (United States)

    Ma, Yang-Min; Liu, Tong; Huang, Wen-Huan

    2018-02-01

    Based on La(NO3)3·6H2O and 4,4‧-((5-carboxy-1,3-phenylene)bis(oxy))dibenzoic acid (H3cpbda), a 3D porous MOFs, [La(cpbda)(H2O)1.5]n (1), was synthesized by hydrothermal method and further characterized by single-crystal X-ray diffraction, power X-ray diffraction, IR spectroscopy, thermal-gravimetric analysis and fluorescence spectroscopy. Owing to its good stabilities and fluorescence property, the sensing experiments on sixteen cations and eleven anions were implemented. Moreover, the further titration processes show 1 can sensitively detect the Fe(III) cation and Cr(VI)-containing anions by quenching responses.

  14. Metallothionein (MT)-III

    DEFF Research Database (Denmark)

    Carrasco, J; Giralt, M; Molinero, A

    1999-01-01

    Metallothionein-III is a low molecular weight, heavy-metal binding protein expressed mainly in the central nervous system. First identified as a growth inhibitory factor (GIF) of rat cortical neurons in vitro, it has subsequently been shown to be a member of the metallothionein (MT) gene family...... injected rats. The specificity of the antibody was also demonstrated in immunocytochemical studies by the elimination of the immunostaining by preincubation of the antibody with brain (but not liver) extracts, and by the results obtained in MT-III null mice. The antibody was used to characterize...... the putative differences between the rat brain MT isoforms, namely MT-I+II and MT-III, in the freeze lesion model of brain damage, and for developing an ELISA for MT-III suitable for brain samples. In the normal rat brain, MT-III was mostly present primarily in astrocytes. However, lectin staining indicated...

  15. Organizational Infrastructure in the Collegiate Athletic Training Setting, Part III: Benefits of and Barriers in the Medical and Academic Models

    Science.gov (United States)

    Eason, Christianne M.; Mazerolle, Stephanie M.; Goodman, Ashley

    2017-01-01

    Context: Academic and medical models are emerging as alternatives to the athletics model, which is the more predominant model in the collegiate athletic training setting. Little is known about athletic trainers' (ATs') perceptions of these models. Objective: To investigate the perceived benefits of and barriers in the medical and academic models. Design: Qualitative study. Setting: National Collegiate Athletic Association Divisions I, II, and III. Patients or Other Participants: A total of 16 full-time ATs (10 men, 6 women; age = 32 ± 6 years, experience = 10 ± 6 years) working in the medical (n = 8) or academic (n = 8) models. Data Collection and Analysis: We conducted semistructured telephone interviews and evaluated the qualitative data using a general inductive approach. Multiple-analyst triangulation and peer review were completed to satisfy data credibility. Results: In the medical model, role congruency and work-life balance emerged as benefits, whereas role conflict, specifically intersender conflict with coaches, was a barrier. In the academic model, role congruency emerged as a benefit, and barriers were role strain and work-life conflict. Subscales of role strain included role conflict and role ambiguity for new employees. Role conflict stemmed from intersender conflict with coaches and athletics administrative personnel and interrole conflict with fulfilling multiple overlapping roles (academic, clinical, administrative). Conclusions: The infrastructure in which ATs provide medical care needs to be evaluated. We found that the medical model can support better alignment for both patient care and the wellbeing of ATs. Whereas the academic model has perceived benefits, role incongruence exists, mostly because of the role complexity associated with balancing teaching, patient-care, and administrative duties. PMID:27977302

  16. Organizational Infrastructure in the Collegiate Athletic Training Setting, Part III: Benefits of and Barriers in the Medical and Academic Models.

    Science.gov (United States)

    Eason, Christianne M; Mazerolle, Stephanie M; Goodman, Ashley

    2017-01-01

     Academic and medical models are emerging as alternatives to the athletics model, which is the more predominant model in the collegiate athletic training setting. Little is known about athletic trainers' (ATs') perceptions of these models.  To investigate the perceived benefits of and barriers in the medical and academic models.  Qualitative study.  National Collegiate Athletic Association Divisions I, II, and III.  A total of 16 full-time ATs (10 men, 6 women; age = 32 ± 6 years, experience = 10 ± 6 years) working in the medical (n = 8) or academic (n = 8) models.  We conducted semistructured telephone interviews and evaluated the qualitative data using a general inductive approach. Multiple-analyst triangulation and peer review were completed to satisfy data credibility.  In the medical model, role congruency and work-life balance emerged as benefits, whereas role conflict, specifically intersender conflict with coaches, was a barrier. In the academic model, role congruency emerged as a benefit, and barriers were role strain and work-life conflict. Subscales of role strain included role conflict and role ambiguity for new employees. Role conflict stemmed from intersender conflict with coaches and athletics administrative personnel and interrole conflict with fulfilling multiple overlapping roles (academic, clinical, administrative).  The infrastructure in which ATs provide medical care needs to be evaluated. We found that the medical model can support better alignment for both patient care and the wellbeing of ATs. Whereas the academic model has perceived benefits, role incongruence exists, mostly because of the role complexity associated with balancing teaching, patient-care, and administrative duties.

  17. Use of the neighboring orbital model for analysis of electronic coupling in Class III intervalence compounds

    International Nuclear Information System (INIS)

    Nelsen, Stephen F.; Weaver, Michael N.; Luo Yun; Lockard, Jenny V.; Zink, Jeffrey I.

    2006-01-01

    Symmetrical charge-delocalized intervalence radical ions should not be described by the traditional two-state model that has been so successful for their localized counterparts. If they lack direct overlap between their charge-bearing units (M), their diabatic orbitals have an equal energy pair of symmetrized M-centered combination orbitals that are symmetric (S) or antisymmetric (A) with respect to a symmetry element at the center of the molecule. The M combination orbitals will mix separately with bridge orbitals of the same symmetry. We call the simplest useful model for this situation the neighboring orbital model, which uses the S and A bridge orbitals of high overlap that lie closest in energy to the M orbital pair, resulting in two two-state models that have a common energy for one pair. This model is developed quantitatively, and examples having 1, 3, 5, and 7 electrons in the neighboring orbitals are illustrated

  18. Global modeling of land water and energy balances. Part III: Interannual variability

    Science.gov (United States)

    Shmakin, A.B.; Milly, P.C.D.; Dunne, K.A.

    2002-01-01

    The Land Dynamics (LaD) model is tested by comparison with observations of interannual variations in discharge from 44 large river basins for which relatively accurate time series of monthly precipitation (a primary model input) have recently been computed. When results are pooled across all basins, the model explains 67% of the interannual variance of annual runoff ratio anomalies (i.e., anomalies of annual discharge volume, normalized by long-term mean precipitation volume). The new estimates of basin precipitation appear to offer an improvement over those from a state-of-the-art analysis of global precipitation (the Climate Prediction Center Merged Analysis of Precipitation, CMAP), judging from comparisons of parallel model runs and of analyses of precipitation-discharge correlations. When the new precipitation estimates are used, the performance of the LaD model is comparable to, but not significantly better than, that of a simple, semiempirical water-balance relation that uses only annual totals of surface net radiation and precipitation. This implies that the LaD simulations of interannual runoff variability do not benefit substantially from information on geographical variability of land parameters or seasonal structure of interannual variability of precipitation. The aforementioned analyses necessitated the development of a method for downscaling of long-term monthly precipitation data to the relatively short timescales necessary for running the model. The method merges the long-term data with a reference dataset of 1-yr duration, having high temporal resolution. The success of the method, for the model and data considered here, was demonstrated in a series of model-model comparisons and in the comparisons of modeled and observed interannual variations of basin discharge.

  19. Asymmetric aminolytic kinetic resolution of racemic epoxides using recyclable chiral polymeric Co(III)-salen complexes: a protocol for total utilization of racemic epoxide in the synthesis of (R)-Naftopidil and (S)-Propranolol.

    Science.gov (United States)

    Kumar, Manish; Kureshy, Rukhsana I; Shah, Arpan K; Das, Anjan; Khan, Noor-ul H; Abdi, Sayed H R; Bajaj, Hari C

    2013-09-20

    Chiral polymeric Co(III) salen complexes with chiral ((R)/(S)-BINOL, diethyl tartrate) and achiral (piperazine and trigol) linkers with varying stereogenic centers were synthesized for the first time and used as catalysts for aminolytic kinetic resolution (AKR) of a variety of terminal epoxides and glycidyl ethers to get enantio-pure epoxides (ee, 99%) and N-protected β-amino alcohols (ee, 99%) with quantitative yield in 16 h at RT under optimized reaction conditions. This protocol was also used for the synthesis of two enantiomerically pure drug molecules (R)-Naftopidil (α1-blocker) and (S)-Propranolol (β-blocker) as a key step via AKR of single racemic naphthylglycidyl ether with Boc-protected isoproylamine with 100% epoxide utilization at 1 g level. The catalyst 1 was successfully recycled for a number of times.

  20. Synthesis, structure, DNA/protein binding, and cytotoxic activity of a rhodium(III) complex with 2,6-bis(2-benzimidazolyl)pyridine.

    Science.gov (United States)

    Esteghamat-Panah, Roya; Hadadzadeh, Hassan; Farrokhpour, Hossein; Simpson, Jim; Abdolmaleki, Amir; Abyar, Fatemeh

    2017-02-15

    A new mononuclear rhodium(III) complex, [Rh(bzimpy)Cl 3 ] (bzimpy = 2,6-bis(2-benzimidazolyl)pyridine), was synthesized and characterized by elemental analysis and spectroscopic methods. The molecular structure of the complex was confirmed by single-crystal X-ray crystallography. The interaction of the complex with fish sperm DNA (FS-DNA) was investigated by UV spectroscopy, emission titration, and viscosity measurement in order to evaluate the possible DNA-binding mode and to calculate the corresponding DNA-binding constant. The results reveal that the Rh(III) complex interacts with DNA through groove binding mode with a binding affinity on the order of 10 4 . In addition, the binding of the Rh(III) complex to bovine serum albumin (BSA) was monitored by UV-Vis and fluorescence emission spectroscopy at different temperatures. The mechanism of the complex interaction was found to be static quenching. The thermodynamic parameters (ΔH, ΔS, and ΔG) obtained from the fluorescence spectroscopy data show that van der Waals interactions and hydrogen bonds play a major role in the binding of the Rh(III) complex to BSA. For the comparison of the DNA- and BSA-binding affinities of the free bzimpy ligand with its Rh(III) complex, the absorbance titration and fluorescence quenching experiments of the free bzimpy ligand with DNA and BSA were carried out. Competitive experiments using eosin Y and ibuprofen as site markers indicated that the complex was mainly located in the hydrophobic cavity of site I of the protein. These experimental results were confirmed by the results of molecular docking. Finally, the in vitro cytotoxicity properties of the Rh(III) complex against the MCF-7, K562, and HT-29 cell lines were evaluated and compared with those of the free ligand (bzimpy). It was found that the complexation process improved the anticancer activity significantly. Copyright © 2016 Elsevier Masson SAS. All rights reserved.

  1. Modeling, Analysis, Simulation, and Synthesis of Biomolecular Networks

    National Research Council Canada - National Science Library

    Ruben, Harvey; Kumar, Vijay; Sokolsky, Oleg

    2006-01-01

    ...) a first example of reachability analysis applied to a biomolecular system (lactose induction), 4) a model of tetracycline resistance that discriminates between two possible mechanisms for tetracycline diffusion through the cell membrane, and 5...

  2. Charge state evolution in the solar wind. III. Model comparison with observations

    Energy Technology Data Exchange (ETDEWEB)

    Landi, E.; Oran, R.; Lepri, S. T.; Zurbuchen, T. H.; Fisk, L. A.; Van der Holst, B. [Department of Atmospheric, Oceanic and Space Sciences, University of Michigan, Ann Arbor, MI 48109 (United States)

    2014-08-01

    We test three theoretical models of the fast solar wind with a set of remote sensing observations and in-situ measurements taken during the minimum of solar cycle 23. First, the model electron density and temperature are compared to SOHO/SUMER spectroscopic measurements. Second, the model electron density, temperature, and wind speed are used to predict the charge state evolution of the wind plasma from the source regions to the freeze-in point. Frozen-in charge states are compared with Ulysses/SWICS measurements at 1 AU, while charge states close to the Sun are combined with the CHIANTI spectral code to calculate the intensities of selected spectral lines, to be compared with SOHO/SUMER observations in the north polar coronal hole. We find that none of the theoretical models are able to completely reproduce all observations; namely, all of them underestimate the charge state distribution of the solar wind everywhere, although the levels of disagreement vary from model to model. We discuss possible causes of the disagreement, namely, uncertainties in the calculation of the charge state evolution and of line intensities, in the atomic data, and in the assumptions on the wind plasma conditions. Last, we discuss the scenario where the wind is accelerated from a region located in the solar corona rather than in the chromosphere as assumed in the three theoretical models, and find that a wind originating from the corona is in much closer agreement with observations.

  3. Charge state evolution in the solar wind. III. Model comparison with observations

    International Nuclear Information System (INIS)

    Landi, E.; Oran, R.; Lepri, S. T.; Zurbuchen, T. H.; Fisk, L. A.; Van der Holst, B.

    2014-01-01

    We test three theoretical models of the fast solar wind with a set of remote sensing observations and in-situ measurements taken during the minimum of solar cycle 23. First, the model electron density and temperature are compared to SOHO/SUMER spectroscopic measurements. Second, the model electron density, temperature, and wind speed are used to predict the charge state evolution of the wind plasma from the source regions to the freeze-in point. Frozen-in charge states are compared with Ulysses/SWICS measurements at 1 AU, while charge states close to the Sun are combined with the CHIANTI spectral code to calculate the intensities of selected spectral lines, to be compared with SOHO/SUMER observations in the north polar coronal hole. We find that none of the theoretical models are able to completely reproduce all observations; namely, all of them underestimate the charge state distribution of the solar wind everywhere, although the levels of disagreement vary from model to model. We discuss possible causes of the disagreement, namely, uncertainties in the calculation of the charge state evolution and of line intensities, in the atomic data, and in the assumptions on the wind plasma conditions. Last, we discuss the scenario where the wind is accelerated from a region located in the solar corona rather than in the chromosphere as assumed in the three theoretical models, and find that a wind originating from the corona is in much closer agreement with observations.

  4. On Model Based Synthesis of Embedded Control Software

    OpenAIRE

    Alimguzhin, Vadim; Mari, Federico; Melatti, Igor; Salvo, Ivano; Tronci, Enrico

    2012-01-01

    Many Embedded Systems are indeed Software Based Control Systems (SBCSs), that is control systems whose controller consists of control software running on a microcontroller device. This motivates investigation on Formal Model Based Design approaches for control software. Given the formal model of a plant as a Discrete Time Linear Hybrid System and the implementation specifications (that is, number of bits in the Analog-to-Digital (AD) conversion) correct-by-construction control software can be...

  5. Synthesis of New Blue Fluorescent Polymerizable 1,8-Naphthalimides and Their Copolymers with Styrene as Sensors for Fe(III Cations

    Directory of Open Access Journals (Sweden)

    Ivo Grabchev

    2014-01-01

    Full Text Available The synthesis, characterization, and functional properties of two new polymerizable 1,8-naphthalimides (MDs have been described. Their copolymers with styrene designed to act as a fluorescence PET chemosensor have been investigated. The study also reports the influence of different metal cations (Ag+, Mg2+, Cu2+, Sr2+, Co2+, Pb2+, and Fe3+ on the fluorescence intensity of both low and high molecular weight fluorophores.

  6. Evaluating the environmental fate of pharmaceuticals using a level III model based on poly-parameter linear free energy relationships

    International Nuclear Information System (INIS)

    Zukowska, Barbara; Breivik, Knut; Wania, Frank

    2006-01-01

    We recently proposed how to expand the applicability of multimedia models towards polar organic chemicals by expressing environmental phase partitioning with the help of poly-parameter linear free energy relationships (PP-LFERs). Here we elaborate on this approach by applying it to three pharmaceutical substances. A PP-LFER-based version of a Level III fugacity model calculates overall persistence, concentrations and intermedia fluxes of polar and non-polar organic chemicals between air, water, soil and sediments at steady-state. Illustrative modeling results for the pharmaceuticals within a defined coastal region are presented and discussed. The model results are highly sensitive to the degradation rate in water and the equilibrium partitioning between organic carbon and water, suggesting that an accurate description of this particular partitioning equilibrium is essential in order to obtain reliable predictions of environmental fate. The PP-LFER based modeling approach furthermore illustrates that the greatest mobility in aqueous phases may be experienced by pharmaceuticals that combines a small molecular size with strong H-acceptor properties

  7. Evaluating the environmental fate of pharmaceuticals using a level III model based on poly-parameter linear free energy relationships

    Energy Technology Data Exchange (ETDEWEB)

    Zukowska, Barbara [Department of Analytical Chemistry, Chemical Faculty, Gdansk University of Technology, 11/12 G. Narutowicza St., 80-952 Gdansk (Poland); Breivik, Knut [NILU- Norwegian Institute for Air Research, P.O. Box 100, NO-2027 Kjeller (Norway)]. E-mail: knut.breivik@nilu.no; Wania, Frank [Department of Physical and Environmental Sciences, University of Toronto at Scarborough, 1265 Military Trail, Scarborough, Ontario, M1C 1A4 (Canada)

    2006-04-15

    We recently proposed how to expand the applicability of multimedia models towards polar organic chemicals by expressing environmental phase partitioning with the help of poly-parameter linear free energy relationships (PP-LFERs). Here we elaborate on this approach by applying it to three pharmaceutical substances. A PP-LFER-based version of a Level III fugacity model calculates overall persistence, concentrations and intermedia fluxes of polar and non-polar organic chemicals between air, water, soil and sediments at steady-state. Illustrative modeling results for the pharmaceuticals within a defined coastal region are presented and discussed. The model results are highly sensitive to the degradation rate in water and the equilibrium partitioning between organic carbon and water, suggesting that an accurate description of this particular partitioning equilibrium is essential in order to obtain reliable predictions of environmental fate. The PP-LFER based modeling approach furthermore illustrates that the greatest mobility in aqueous phases may be experienced by pharmaceuticals that combines a small molecular size with strong H-acceptor properties.

  8. The dielectric properties of biological tissues: III. Parametric models for the dielectric spectrum of tissues

    International Nuclear Information System (INIS)

    Gabriel, S.; Lau, R.W.; Gabriel, C.

    1996-01-01

    A parametric model was developed to describe the variation of dielectric properties of tissues as a function of frequency. The experimental spectrum from 10 Hz to 100 GHz was modelled with four dispersion regions. The development of the model was based on recently acquired data, complemented by data surveyed from the literature. The purpose is to enable the prediction of dielectric data that are in line with those contained in the vast body of literature on the subject. The analysis was carried out on a Microsoft Excel spreadsheet. Parameters are given for 17 tissue types. (author)

  9. The Acute Toxicity of Major Ion Salts to Ceriodaphnia dubia. III. Mathematical models for mixture toxicity

    Data.gov (United States)

    U.S. Environmental Protection Agency — This dataset concerns the development of models for describing the acute toxicity of major ions to Ceriodaphnia dubia using data from single salt tests and binary...

  10. Modeling ground vehicle acoustic signatures for analysis and synthesis

    International Nuclear Information System (INIS)

    Haschke, G.; Stanfield, R.

    1995-01-01

    Security and weapon systems use acoustic sensor signals to classify and identify moving ground vehicles. Developing robust signal processing algorithms for this is expensive, particularly in presence of acoustic clutter or countermeasures. This paper proposes a parametric ground vehicle acoustic signature model to aid the system designer in understanding which signature features are important, developing corresponding feature extraction algorithms and generating low-cost, high-fidelity synthetic signatures for testing. The authors have proposed computer-generated acoustic signatures of armored, tracked ground vehicles to deceive acoustic-sensored smart munitions. They have developed quantitative measures of how accurately a synthetic acoustic signature matches those produced by actual vehicles. This paper describes parameters of the model used to generate these synthetic signatures and suggests methods for extracting these parameters from signatures of valid vehicle encounters. The model incorporates wide-bandwidth and narrow- bandwidth components that are modulated in a pseudo-random fashion to mimic the time dynamics of valid vehicle signatures. Narrow- bandwidth feature extraction techniques estimate frequency, amplitude and phase information contained in a single set of narrow frequency- band harmonics. Wide-bandwidth feature extraction techniques estimate parameters of a correlated-noise-floor model. Finally, the authors propose a method of modeling the time dynamics of the harmonic amplitudes as a means adding necessary time-varying features to the narrow-bandwidth signal components. The authors present results of applying this modeling technique to acoustic signatures recorded during encounters with one armored, tracked vehicle. Similar modeling techniques can be applied to security systems

  11. Realistic camera noise modeling with application to improved HDR synthesis

    Science.gov (United States)

    Goossens, Bart; Luong, Hiêp; Aelterman, Jan; Pižurica, Aleksandra; Philips, Wilfried

    2012-12-01

    Due to the ongoing miniaturization of digital camera sensors and the steady increase of the "number of megapixels", individual sensor elements of the camera become more sensitive to noise, even deteriorating the final image quality. To go around this problem, sophisticated processing algorithms in the devices, can help to maximally exploit the knowledge on the sensor characteristics (e.g., in terms of noise), and offer a better image reconstruction. Although a lot of research focuses on rather simplistic noise models, such as stationary additive white Gaussian noise, only limited attention has gone to more realistic digital camera noise models. In this article, we first present a digital camera noise model that takes several processing steps in the camera into account, such as sensor signal amplification, clipping, post-processing,.. We then apply this noise model to the reconstruction problem of high dynamic range (HDR) images from a small set of low dynamic range (LDR) exposures of a static scene. In literature, HDR reconstruction is mostly performed by computing a weighted average, in which the weights are directly related to the observer pixel intensities of the LDR image. In this work, we derive a Bayesian probabilistic formulation of a weighting function that is near-optimal in the MSE sense (or SNR sense) of the reconstructed HDR image, by assuming exponentially distributed irradiance values. We define the weighting function as the probability that the observed pixel intensity is approximately unbiased. The weighting function can be directly computed based on the noise model parameters, which gives rise to different symmetric and asymmetric shapes when electronic noise or photon noise is dominant. We also explain how to deal with the case that some of the noise model parameters are unknown and explain how the camera response function can be estimated using the presented noise model. Finally, experimental results are provided to support our findings.

  12. Evaluation of Mid-Size Male Hybrid III Models for use in Spaceflight Occupant Protection Analysis

    Science.gov (United States)

    Putnam, J.; Somers, J.; Wells, J.; Newby, N.; Currie-Gregg, N.; Lawrence, C.

    2016-01-01

    Introduction: In an effort to improve occupant safety during dynamic phases of spaceflight, the National Aeronautics and Space Administration (NASA) has worked to develop occupant protection standards for future crewed spacecraft. One key aspect of these standards is the identification of injury mechanisms through anthropometric test devices (ATDs). Within this analysis, both physical and computational ATD evaluations are required to reasonably encompass the vast range of loading conditions any spaceflight crew may encounter. In this study the accuracy of publically available mid-size male HIII ATD finite element (FE) models are evaluated within applicable loading conditions against extensive sled testing performed on their physical counterparts. Methods: A series of sled tests were performed at the Wright Patterson Air force Base (WPAFB) employing variations of magnitude, duration, and impact direction to encompass the dynamic loading range for expected spaceflight. FE simulations were developed to the specifications of the test setup and driven using measured acceleration profiles. Both fast and detailed FE models of the mid-size male HIII were ran to quantify differences in their accuracy and thus assess the applicability of each within this field. Results: Preliminary results identify the dependence of model accuracy on loading direction, magnitude, and rate. Additionally the accuracy of individual response metrics are shown to vary across each model within evaluated test conditions. Causes for model inaccuracy are identified based on the observed relationships. Discussion: Computational modeling provides an essential component to ATD injury metric evaluation used to ensure the safety of future spaceflight occupants. The assessment of current ATD models lays the groundwork for how these models can be used appropriately in the future. Identification of limitations and possible paths for improvement aid in the development of these effective analysis tools.

  13. Structural and thermodynamic study of rare earth(III) complexation by poly-hydroxylated carboxylic acids: synthesis of new extractants and outlook for the extraction of these cations

    International Nuclear Information System (INIS)

    Aury, S.

    2002-12-01

    The aim of this work is: to improve the knowledge on the binding sites of the poly-hydroxylated carboxylic acids with the trivalent lanthanide(III) ions by comparing them to gluconic acid (previously studied) and to molecules with different configuration and with a variable number of OH functions (threonic acid, glyceric acid, 2-hydroxy-butanoic acid, 3-hydroxy-butanoic acid). To find the best complexing agent among different acids (aldonic acids, aldaric acids, di-hydroxybenzoic acids) (determination of the set of complexes and their stability constants by potentiometry, NMR and UV-Visible spectroscopy). To synthesize hydrophobic monoamides from one lactone form of saccharic acid, to study their complexing power and their capacity to extract the trivalent lanthanide(III) ions. (author)

  14. Synthesis and structural characterisation of mixed An(IV)-An(III) actinide oxalates used as precursors for dedicated fuel or target

    International Nuclear Information System (INIS)

    Tamain, Christelle; Grandjean, Stephane; Arab Chapelet, Benedicte; Abraham, Francis

    2010-01-01

    Oxalic co-conversion process plays an important role by producing mixed-actinide compounds used as starting materials as they are particularly suitable precursors of actinide oxide solid solutions. In these oxalate compounds, a mixed crystallographic site which accommodates both elements in spite of their different oxidation states has been established. The charge compensation is ensured by monovalent cations present in the acidic solution. This communication reviews the various mixed-actinide oxalates obtained by crystallization from acidic solution. First, crystallographic structures determined by X-ray diffraction from single crystals are described. Then completing data obtained by powder X-ray diffraction are presented on various systems. The different supramolecular arrangements underline the complexity of An(IV)-An(III)/Ln(III) oxalate system and the need to pursue studies on single crystals. (authors)

  15. Ethanol mediated As(III) adsorption onto Zn-loaded pinecone biochar: Experimental investigation, modeling, and optimization using hybrid artificial neural network-genetic algorithm approach.

    Science.gov (United States)

    Zafar, Mohd; Van Vinh, N; Behera, Shishir Kumar; Park, Hung-Suck

    2017-04-01

    Organic matters (OMs) and their oxidization products often influence the fate and transport of heavy metals in the subsurface aqueous systems through interaction with the mineral surfaces. This study investigates the ethanol (EtOH)-mediated As(III) adsorption onto Zn-loaded pinecone (PC) biochar through batch experiments conducted under Box-Behnken design. The effect of EtOH on As(III) adsorption mechanism was quantitatively elucidated by fitting the experimental data using artificial neural network and quadratic modeling approaches. The quadratic model could describe the limiting nature of EtOH and pH on As(III) adsorption, whereas neural network revealed the stronger influence of EtOH (64.5%) followed by pH (20.75%) and As(III) concentration (14.75%) on the adsorption phenomena. Besides, the interaction among process variables indicated that EtOH enhances As(III) adsorption over a pH range of 2 to 7, possibly due to facilitation of ligand-metal(Zn) binding complexation mechanism. Eventually, hybrid response surface model-genetic algorithm (RSM-GA) approach predicted a better optimal solution than RSM, i.e., the adsorptive removal of As(III) (10.47μg/g) is facilitated at 30.22mg C/L of EtOH with initial As(III) concentration of 196.77μg/L at pH5.8. The implication of this investigation might help in understanding the application of biochar for removal of various As(III) species in the presence of OM. Copyright © 2016. Published by Elsevier B.V.

  16. Almost-commutative geometries beyond the standard model: III. Vector doublets

    International Nuclear Information System (INIS)

    Squellari, Romain; Stephan, Christoph A

    2007-01-01

    We will present a new extension of the standard model of particle physics in its almost-commutative formulation. This extension has as its basis the algebra of the standard model with four summands (Iochum et al 2004 J. Math. Phys. 45 5003 (Preprint hep-th/0312276), Jureit J-H and Stephan C 2005 J. Math. Phys. 46 043512 (Preprint hep-th/0501134), Schuecker T 2005 Krajewski diagrams and spin lifts Preprint hep-th/0501181, Jureit et al 2005 J. Math. Phys. 46 072303 (Preprint hep-th/0503190), Jureit J-H and Stephan C 2006 On a classification of irreducible almost commutative geometries: IV (Preprint hep-th/0610040)), and enlarges only the particle content by an arbitrary number of generations of left-right symmetric doublets which couple vectorially to the U(1) Y x SU(2) w subgroup of the standard model. As in the model presented in Stephan (2007 Almost-commutative geometries beyond the standard model: II. New Colours Preprint hep-th/0706.0595), which introduced particles with a new colour, grand unification is no longer required by the spectral action. The new model may also possess a candidate for dark matter in the hundred TeV mass range with neutrino-like cross section

  17. Integration of KESS III models in ATHLET-CD and contributions to program verification. Final report

    International Nuclear Information System (INIS)

    Bruder, M.; Schatz, A.

    1994-07-01

    The development of the computer code ATHLET-CD is a contribution to the reactor safety research. ATHLET-CD is an extension of the system code ATHLET by core degradation models especially of the modular software package KESS. The aim of the ATHLET-CD development is the simulation of severe accident sequences from their initialisation to severe core degradation in a continous manner. In the framework of this project the ATHLET-CD development has been focused on the integration of KESS model like the control rod model as well as the models describing chemical interactions and material relocation along a rod and fission product release. The present ATHLET-CD version is able to describe severe accidents in a PWR up to the early core degradation (relocation of material along a rod surface in axial direction). Contributions to the verification of ATHLET-CD comprised calculations of the experiments PHEBUS AIC and PBF SFD 1-4. The PHEBUS AIC calculation was focused on the examination of the control rod model whereas the PBF SFD 1-4 claculation served to check the models describing melting, material relocation and fission product release. (orig.)

  18. Synthesis, physicochemical characterization, DFT calculation and biological activities of Fe(III) and Co(II)-omeprazole complexes. Potential application in the Helicobacter pylori eradication

    Science.gov (United States)

    Russo, Marcos G.; Vega Hissi, Esteban G.; Rizzi, Alberto C.; Brondino, Carlos D.; Salinas Ibañez, Ángel G.; Vega, Alba E.; Silva, Humberto J.; Mercader, Roberto; Narda, Griselda E.

    2014-03-01

    The reaction between the antiulcer agent omeprazole (OMZ) with Fe(III) and Co(II) ions was studied, observing a high ability to form metal complexes. The isolated microcrystalline solid complexes were characterized by elemental analysis, X-ray powder diffraction (XRPD), Scanning Electron Microscopy (SEM), magnetic measurements, thermal study, FTIR, UV-Visible, Mössbauer, electronic paramagnetic resonance (EPR), and DFT calculations. The metal-ligand ratio for both complexes was 1:2 determined by elemental and thermal analysis. FTIR spectroscopy showed that OMZ acts as a neutral bidentate ligand through the pyridinic nitrogen of the benzimidazole ring and the oxygen atom of the sulfoxide group, forming a five-membered ring chelate. Electronic, Mössbauer, and EPR spectra together with magnetic measurements indicate a distorted octahedral geometry around the metal ions, where the coordination sphere is completed by two water molecules. SEM and XRPD were used to characterize the morphology and the crystal nature of the complexes. The most favorable conformation for the Fe(III)-OMZ and Co(II)-OMZ complexes was obtained by DFT calculations by using B3LYP/6-31G(d)&LanL2DZ//B3LYP/3-21G(d)&LanL2DZ basis set. Studies of solubility along with the antibacterial activity against Helicobacter pylori for OMZ and its Co(II) and Fe(III) complexes are also reported. Free OMZ and both metal complexes showed antibacterial activity against H. pylori. Co(II)-OMZ presented a minimal inhibitory concentration ˜32 times lower than that of OMZ and ˜65 lower than Fe(III)-OMZ, revealing its promising potential use for the treatment of gastric pathologies associated with the Gram negative bacteria. The morphological changes observed in the cell membrane of the bacteria after the incubation with the metal-complexes were also analyzed by SEM microscopy. The antimicrobial activity of the complexes was proved by the viability test.

  19. Comparing the dependability and associations with functioning of the DSM-5 Section III trait model of personality pathology and the DSM-5 Section II personality disorder model.

    Science.gov (United States)

    Chmielewski, Michael; Ruggero, Camilo J; Kotov, Roman; Liu, Keke; Krueger, Robert F

    2017-07-01

    Two competing models of personality psychopathology are included in the fifth edition of the Diagnostic Statistical Manual of Mental Disorders ( DSM-5 ; American Psychiatric Association, 2013); the traditional personality disorder (PD) model included in Section II and an alternative trait-based model included in Section III. Numerous studies have examined the validity of the alternative trait model and its official assessment instrument, the Personality Inventory for DSM-5 (PID-5; Krueger, Derringer, Markon, Watson, & Skodol, 2012). However, few studies have directly compared the trait-based model to the traditional PD model empirically in the same dataset. Moreover, to our knowledge, only a single study (Suzuki, Griffin, & Samuel, 2015) has examined the dependability of the PID-5, which is an essential component of construct validity for traits (Chmielewski & Watson, 2009; McCrae, Kurtz, Yamagata, & Terracciano, 2011). The current study directly compared the dependability of the DSM-5 traits, as assessed by the PID-5, and the traditional PD model, as assessed by the Personality Diagnostic Questionnaire-4 (PDQ-4+), in a large undergraduate sample. In addition, it evaluated and compared their associations with functioning, another essential component of personality pathology. In general, our findings indicate that most DSM-5 traits demonstrate high levels of dependability that are superior to the traditional PD model; however, some of the constructs assessed by the PID-5 may be more state like. The models were roughly equivalent in terms of their associations with functioning. The current results provide additional support for the validity of PID-5 and the DSM-5 Section III personality pathology model. (PsycINFO Database Record (c) 2017 APA, all rights reserved).

  20. Thermo-hydro-mechanical modelling of buffer, synthesis report

    International Nuclear Information System (INIS)

    Toprak, E.; Mokni, N.; Olivella, S.; Pintado, X.

    2013-08-01

    This study addresses analyses of coupled thermo-hydro-mechanical (THM) processes in a scheme considered for the spent nuclear fuel repository in Olkiluoto (Finland). The finite element code CODE B RIGHT is used to perform modelling calculations. The objective of the THM modelling was to study some fundamental design parameters. The time required to reach full saturation, the maximum temperature reached in the canister, the deformations in the buffer-backfill interface, the stress-deformation balance between the buffer and the backfill, the swelling pressure developed and the homogenization process development are critical variables. Because of the complexity of the THM processes developed, only a single deposition hole has been modelled with realistic boundary conditions which take into account the entire repository. A thermal calculation has been performed to adopt appropriate boundary conditions for a reduced domain. The modelling has been done under axisymmetric conditions. As a material model for the buffer bentonite and backfill soil, the Barcelona Basic Model (BBM) has been used. Simulation of laboratory tests conducted at B and Tech under supervision of Posiva has been carried out in order to determine the fundamental mechanical parameters for modelling the behaviour of MX-80 bentonite using the BBM model. The modelling process of the buffer-backfill interface is an essential part of tunnel backfill design. The calculations will aim to determine deformations in this intersection, the behaviour of which is important for the buffer swelling. The homogenization process is a key issue as well. Porosity evolution during the saturation process is evaluated in order to check if the final saturated density accomplishes the homogenization requirements. This report also describes the effect of the existence of an air-filled gap located between the canister and the bentonite block rings in thermo-hydro-mechanical behaviour of the future spent nuclear fuel repository in

  1. Thermo-hydro-mechanical modelling of buffer, synthesis report

    Energy Technology Data Exchange (ETDEWEB)

    Toprak, E.; Mokni, N.; Olivella, S. [Universitat Politecnica de Catalunya, Barcelona (Spain); Pintado, X. [B and Tech Oy, Helsinki (Finland)

    2013-08-15

    This study addresses analyses of coupled thermo-hydro-mechanical (THM) processes in a scheme considered for the spent nuclear fuel repository in Olkiluoto (Finland). The finite element code CODE{sub B}RIGHT is used to perform modelling calculations. The objective of the THM modelling was to study some fundamental design parameters. The time required to reach full saturation, the maximum temperature reached in the canister, the deformations in the buffer-backfill interface, the stress-deformation balance between the buffer and the backfill, the swelling pressure developed and the homogenization process development are critical variables. Because of the complexity of the THM processes developed, only a single deposition hole has been modelled with realistic boundary conditions which take into account the entire repository. A thermal calculation has been performed to adopt appropriate boundary conditions for a reduced domain. The modelling has been done under axisymmetric conditions. As a material model for the buffer bentonite and backfill soil, the Barcelona Basic Model (BBM) has been used. Simulation of laboratory tests conducted at B and Tech under supervision of Posiva has been carried out in order to determine the fundamental mechanical parameters for modelling the behaviour of MX-80 bentonite using the BBM model. The modelling process of the buffer-backfill interface is an essential part of tunnel backfill design. The calculations will aim to determine deformations in this intersection, the behaviour of which is important for the buffer swelling. The homogenization process is a key issue as well. Porosity evolution during the saturation process is evaluated in order to check if the final saturated density accomplishes the homogenization requirements. This report also describes the effect of the existence of an air-filled gap located between the canister and the bentonite block rings in thermo-hydro-mechanical behaviour of the future spent nuclear fuel

  2. Bourbaki's structure theory in the problem of complex systems simulation models synthesis and model-oriented programming

    Science.gov (United States)

    Brodsky, Yu. I.

    2015-01-01

    The work is devoted to the application of Bourbaki's structure theory to substantiate the synthesis of simulation models of complex multicomponent systems, where every component may be a complex system itself. An application of the Bourbaki's structure theory offers a new approach to the design and computer implementation of simulation models of complex multicomponent systems—model synthesis and model-oriented programming. It differs from the traditional object-oriented approach. The central concept of this new approach and at the same time, the basic building block for the construction of more complex structures is the concept of models-components. A model-component endowed with a more complicated structure than, for example, the object in the object-oriented analysis. This structure provides to the model-component an independent behavior-the ability of standard responds to standard requests of its internal and external environment. At the same time, the computer implementation of model-component's behavior is invariant under the integration of models-components into complexes. This fact allows one firstly to construct fractal models of any complexity, and secondly to implement a computational process of such constructions uniformly-by a single universal program. In addition, the proposed paradigm allows one to exclude imperative programming and to generate computer code with a high degree of parallelism.

  3. Thermodynamic sorption modelling in support of radioactive waste disposal safety cases - NEA sorption project phase III

    International Nuclear Information System (INIS)

    2012-01-01

    A central safety function of radioactive waste disposal repositories is the prevention or sufficient retardation of radionuclide migration to the biosphere. Performance assessment exercises in various countries, and for a range of disposal scenarios, have demonstrated that one of the most important processes providing this safety function is the sorption of radionuclides along potential migration paths beyond the engineered barriers. Thermodynamic sorption models (TSMs) are key for improving confidence in assumptions made about such radionuclide sorption when preparing a repository's safety case. This report presents guidelines for TSM development as well as their application in repository performance assessments. They will be of particular interest to the sorption modelling community and radionuclide migration modellers in developing safety cases for radioactive waste disposal Contents: 1 - Thermodynamic sorption models and radionuclide migration: Sorption and radionuclide migration; Applications of TSMs in radioactive waste disposal studies; Requirements for a scientifically defensible, calibrated TSM applicable to radioactive waste disposal; Current status of TSMs in radioactive waste management; 2 - Theoretical basis of TSMs and options in model development: Conceptual building blocks of TSMs and integration with aqueous chemistry; The TSM representation of sorption and relationship with Kd values; Theoretical basis of TSMs; Example of TSM for uranyl sorption; Options in TSM development; Illustration of TSM development and effects of modelling choices; Summary: TSMs for constraining Kd values - impact of modelling choices; 3 - Determination of parameters for TSMs: Overview of experimental determination of TSM parameters; Theoretical estimation methods of selected model parameters; Case study: sorption modelling of trivalent lanthanides/actinides on illite; Indicative values for certain TSM parameters; Parameter uncertainty; Illustration of parameter sensitivity

  4. Synthesis, characterization, cytotoxic and antitubercular activities of new gold(I) and gold(III) complexes containing ligands derived from carbohydrates.

    Science.gov (United States)

    Chaves, Joana Darc Souza; Damasceno, Jaqueline Lopes; Paula, Marcela Cristina Ferreira; de Oliveira, Pollyanna Francielli; Azevedo, Gustavo Chevitarese; Matos, Renato Camargo; Lourenço, Maria Cristina S; Tavares, Denise Crispim; Silva, Heveline; Fontes, Ana Paula Soares; de Almeida, Mauro Vieira

    2015-10-01

    Novel gold(I) and gold(III) complexes containing derivatives of D-galactose, D-ribose and D-glucono-1,5-lactone as ligands were synthesized and characterized by IR, (1)H, and (13)C NMR, high resolution mass spectra and cyclic voltammetry. The compounds were evaluated in vitro for their cytotoxicity against three types of tumor cells: cervical carcinoma (HeLa) breast adenocarcinoma (MCF-7) and glioblastoma (MO59J) and one non-tumor cell line: human lung fibroblasts (GM07492A). Their antitubercular activity was evaluated as well expressed as the minimum inhibitory concentration (MIC90) in μg/mL. In general, the gold(I) complexes were more active than gold(III) complexes, for example, the gold(I) complex (1) was about 8.8 times and 7.6 times more cytotoxic than gold(III) complex (8) in MO59J and MCF-7 cells, respectively. Ribose and alkyl phosphine derivative complexes were more active than galactose and aryl phosphine complexes. The presence of a thiazolidine ring did not improve the cytotoxicity. The study of the cytotoxic activity revealed effective antitumor activities for the gold(I) complexes, being more active than cisplatin in all the tested tumor cell lines. Gold(I) compounds (1), (2), (3), (4) and (6) exhibited relevant antitubercular activity even when compared with first line drugs such as rifampicin.

  5. Successive ion layer adsorption and reaction (SILAR) technique synthesis of Al(III)-8-hydroxy-5-nitrosoquinolate nano-sized thin films: characterization and factors optimization.

    Science.gov (United States)

    Haggag, Sawsan M S; Farag, A A M; Abdel Refea, M

    2013-02-01

    Nano Al(III)-8-hydroxy-5-nitrosoquinolate [Al(III)-(HNOQ)(3)] thin films were synthesized by the rapid, direct, simple and efficient successive ion layer adsorption and reaction (SILAR) technique. Thin film formation optimized factors were evaluated. Stoichiometry and structure were confirmed by elemental analysis and FT-IR. The particle size (27-71 nm) was determined using scanning electron microscope (SEM). Thermal stability and thermal parameters were determined by thermal gravimetric analysis (TGA). Optical properties were investigated using spectrophotometric measurements of transmittance and reflectance at normal incidence. Refractive index, n, and absorption index, k, were determined. Spectral behavior of the absorption coefficient in the intrinsic absorption region revealed a direct allowed transition with 2.45 eV band gap. The current-voltage (I-V) characteristics of [Al(III)-(HNOQ)(3)]/p-Si heterojunction was measured at room temperature. The forward and reverse I-V characteristics were analyzed. The calculated zero-bias barrier height (Φ(b)) and ideality factor (n) showed strong bias dependence. Energy distribution of interface states (N(ss)) was obtained. Copyright © 2012 Elsevier B.V. All rights reserved.

  6. Synthesis of yellow fluorescent carbon dots and their application to the determination of chromium(III) with selectivity improved by pH tuning

    International Nuclear Information System (INIS)

    Chang, Melissa May Fung; Ginjom, Irine Runnie; Ng, Sing Muk; Ngu-Schwemlein, Maria

    2016-01-01

    Carbon dots with yellow fluorescence (y-CDs) were synthesized from sucrose by acid carbonization with phosphoric acid as the dehydrating agent. Optimal yield was obtained by heating sucrose in concentrated phosphoric acid to 85 °C for 30 min. The resulting y-CDs under the photo-excitation at 360 nm display an emission band peaking at 560 nm. The fluorescence is independent of pH values in the range from pH 4.0 to 11.4, and at ionic strengths of up to 4.7 M of potassium chloride. We also show that these y-CDs are viable fluorescent probes for the detection of chromium(III). At near neutral pH conditions, several metal ions quench the emission of the y-CDs, but under acidic conditions (pH 4), fluorescence is strongly affected by Cr(III) only. Quenching depends on the concentration of Cr(III) in the range up to 200 μM, and the limit of detection is 24.6 μM. (author)

  7. Synthesis, iron(III) complexation properties, molecular dynamics simulations and P. aeruginosa siderophore-like activity of two pyoverdine analogs.

    Science.gov (United States)

    Antonietti, Viviane; Boudesocque, Stéphanie; Dupont, Laurent; Farvacques, Natacha; Cézard, Christine; Da Nascimento, Sophie; Raimbert, Jean-François; Socrier, Larissa; Robin, Thierry-Johann; Morandat, Sandrine; El Kirat, Karim; Mullié, Catherine; Sonnet, Pascal

    2017-09-08

    P. aeruginosa ranks among the top five organisms causing nosocomial infections. Among the many novel strategies for developing new therapeutics against infection, targeting iron uptake mechanism seems promising as P. aeruginosa needs iron for its growth and survival. To scavenge iron, the bacterium produces siderophores possessing a very high affinity towards Fe(III) ions such as pyoverdines. In this work, we decided to study two pyoverdine analogs, aPvd2 and aPvd3, structurally close to the endogen pyoverdine. The pFe constants calculated with the values of formation showed a high affinity of aPvd3 towards Fe(III). Molecular dynamics calculations demonstrated that aPvd3-Fe forms with Fe(III) stable 1:1 complexes in water, whereas aPvd2 does not. Only aPvd3 is able to increase the bacterial growth and represents thus an alternative to pyoverdine for iron acquisition by the bacterium. The aPvd2-3 interaction studies with a lipid membrane indicated that they were unable to interact and to cross the plasma membrane of bacteria by passive diffusion. Consequently, the penetration of aPvd3 is ruled by a transport membrane protein. These results showed that aPvd3 may be used to inhibit pyoverdine uptake or to promote the accumulation and release of antibiotics into the cell following a Trojan horse strategy. Copyright © 2017 Elsevier Masson SAS. All rights reserved.

  8. Synthesis, structure, and electrochemistry and magnetic properties of a novel 1D homochiral MnIII(5-Brsalen) coordination polymer with left-handed helical character

    Science.gov (United States)

    Dong, Dapeng; Yu, Naisen; Zhao, Haiyan; Liu, Dedi; Liu, Jia; Li, Zhenghua; Liu, Dongping

    2016-01-01

    A novel homochiral manganese (III) Mn(5-Brsalen) coordination polymer with left-handed helical character by spontaneous resolution on crystallization by using Mn(5-Brsalen) and 4,4-bipyridine, [MnIII(5-Brsalen)(4,4-bipy)]·ClO4·CH3OH (1) (4,4-bipy = 4,4-bipyridine) has been synthesized and structurally characterized by X-ray single-crystal diffraction, elemental analysis and infrared spectroscopy. In compound 1, each manganese(III) anion is six-coordinate octahedral being bonded to four atoms of 5-Brsalen ligand in an equatorial plane and two nitrogen atoms from a 4,4-bipyridine ligand in axial positions. The structure of compound 1 can be described a supramolecular 2D-like structure which was formed by the intermolecular π-stacking interactions between the neighboring chains of the aromatic rings of 4,4-bipyridine and 5-Brsalen molecules. UV-vis absorption spectrum, electrochemistry and magnetic properties of the compound 1 have also been studied.

  9. Synthesis of industrial applications of local approach to fracture models

    International Nuclear Information System (INIS)

    Eripret, C.

    1993-03-01

    This report gathers different applications of local approach to fracture models to various industrial configurations, such as nuclear pressure vessel steel, cast duplex stainless steels, or primary circuit welds such as bimetallic welds. As soon as models are developed on the basis of microstructural observations, damage mechanisms analyses, and fracture process, the local approach to fracture proves to solve problems where classical fracture mechanics concepts fail. Therefore, local approach appears to be a powerful tool, which completes the standard fracture criteria used in nuclear industry by exhibiting where and why those classical concepts become unvalid. (author). 1 tab., 18 figs., 25 refs

  10. HALL project. Justifying synthesis of the dimensioning inventory model

    International Nuclear Information System (INIS)

    Lagrange, M.H.

    2003-01-01

    This document explains the input data and the hypotheses retained for the establishment of the dimensioning inventory model (DIM). It recalls, first, the scenarios considered for the spent fuel and reprocessing management, describes the updating of the list of families of high-activity and long living (HALL) waste packages and the hypotheses considered for their quantifying in the inventory model. It presents also the selection criteria of type-packages and the list of such packages. It precises the regrouping of package families into type-packages and the related quantitative data. Finally, it details the modalities of preparation of radiological and chemical description of type-packages. (J.S.)

  11. MATHEMATICAL AND COMPUTATIONAL MODELLING OF RIBOSOMAL MOVEMENT AND PROTEIN SYNTHESIS: AN OVERVIEW

    Directory of Open Access Journals (Sweden)

    Tobias von der Haar

    2012-04-01

    Full Text Available Translation or protein synthesis consists of a complex system of chemical reactions, which ultimately result in decoding of the mRNA and the production of a protein. The complexity of this reaction system makes it difficult to quantitatively connect its input parameters (such as translation factor or ribosome concentrations, codon composition of the mRNA, or energy availability to output parameters (such as protein synthesis rates or ribosome densities on mRNAs. Mathematical and computational models of translation have now been used for nearly five decades to investigate translation, and to shed light on the relationship between the different reactions in the system. This review gives an overview over the principal approaches used in the modelling efforts, and summarises some of the major findings that were made.

  12. Subtask 2.4 - Integration and Synthesis in Climate Change Predictive Modeling

    Energy Technology Data Exchange (ETDEWEB)

    Jaroslav Solc

    2009-06-01

    The Energy & Environmental Research Center (EERC) completed a brief evaluation of the existing status of predictive modeling to assess options for integration of our previous paleohydrologic reconstructions and their synthesis with current global climate scenarios. Results of our research indicate that short-term data series available from modern instrumental records are not sufficient to reconstruct past hydrologic events or predict future ones. On the contrary, reconstruction of paleoclimate phenomena provided credible information on past climate cycles and confirmed their integration in the context of regional climate history is possible. Similarly to ice cores and other paleo proxies, acquired data represent an objective, credible tool for model calibration and validation of currently observed trends. It remains a subject of future research whether further refinement of our results and synthesis with regional and global climate observations could contribute to improvement and credibility of climate predictions on a regional and global scale.

  13. Eluding the Physical Constraints in a Nonlinear Interaction Sound Synthesis Model for Gesture Guidance

    Directory of Open Access Journals (Sweden)

    Etienne Thoret

    2016-06-01

    Full Text Available In this paper, a flexible control strategy for a synthesis model dedicated to nonlinear friction phenomena is proposed. This model enables to synthesize different types of sound sources, such as creaky doors, singing glasses, squeaking wet plates or bowed strings. Based on the perceptual stance that a sound is perceived as the result of an action on an object we propose a genuine source/filter synthesis approach that enables to elude physical constraints induced by the coupling between the interacting objects. This approach makes it possible to independently control and freely combine the action and the object. Different implementations and applications related to computer animation, gesture learning for rehabilitation and expert gestures are presented at the end of this paper.

  14. Markov modeling and reliability analysis of urea synthesis system of a fertilizer plant

    Science.gov (United States)

    Aggarwal, Anil Kr.; Kumar, Sanjeev; Singh, Vikram; Garg, Tarun Kr.

    2015-12-01

    This paper deals with the Markov modeling and reliability analysis of urea synthesis system of a fertilizer plant. This system was modeled using Markov birth-death process with the assumption that the failure and repair rates of each subsystem follow exponential distribution. The first-order Chapman-Kolmogorov differential equations are developed with the use of mnemonic rule and these equations are solved with Runga-Kutta fourth-order method. The long-run availability, reliability and mean time between failures are computed for various choices of failure and repair rates of subsystems of the system. The findings of the paper are discussed with the plant personnel to adopt and practice suitable maintenance policies/strategies to enhance the performance of the urea synthesis system of the fertilizer plant.

  15. Synthesis of Ce(III)-doped Fe{sub 3}O{sub 4} magnetic particles for efficient removal of antimony from aqueous solution

    Energy Technology Data Exchange (ETDEWEB)

    Qi, Zenglu; Joshi, Tista Prasai [Key Laboratory of Drinking Water Science and Technology, Research Center for Eco-Environmental Sciences, Chinese Academy of Sciences, Beijing 100085 (China); University of Chinese Academy of Sciences, Beijing 100049 (China); Liu, Ruiping, E-mail: liuruiping@rcees.ac.cn [Key Laboratory of Drinking Water Science and Technology, Research Center for Eco-Environmental Sciences, Chinese Academy of Sciences, Beijing 100085 (China); University of Chinese Academy of Sciences, Beijing 100049 (China); Liu, Huijuan [University of Chinese Academy of Sciences, Beijing 100049 (China); State Key Laboratory of Environmental Aquatic Chemistry, Research Center for Eco-Environmental Sciences, Chinese Academy of Sciences, Beijing, 100085 (China); Qu, Jiuhui [Key Laboratory of Drinking Water Science and Technology, Research Center for Eco-Environmental Sciences, Chinese Academy of Sciences, Beijing 100085 (China); University of Chinese Academy of Sciences, Beijing 100049 (China)

    2017-05-05

    Highlights: • Doping of Ce into Fe{sub 3}O{sub 4} was achieved based on a facile solvothermal method. • After doping, the removal capacity was increased by 5 times for “Sb(V)” and 2 times for “Sb(III)”. • Decreasing pH improved adsorption of Sb(V) but decreased adsorption of Sb(III). • Antimony sorption mechanisms on Ce-doped Fe{sub 3}O{sub 4} were illustrated. - Abstract: Aqueous antimony (Sb) pollution from human activity is of great concern in drinking water due to its adverse health effect. Magnetic Fe{sub 3}O{sub 4} particles, with high separation ability from solution, have been considered as a low-cost Sb adsorbent for contaminants. However, the limited adsorption capacity has restricted its practical application. In this study, a solvothermal approach was developed for doping Ce(III) into Fe{sub 3}O{sub 4}, thereby increasing the adsorption efficacy for both Sb(III) and Sb(V). In contrast to un-doped Fe{sub 3}O{sub 4}, the adsorption capacity towards Sb(III) and Sb(V) in Ce-doped materials increased from 111.4 to 224.2 mg/g and from 37.2 to 188.1 mg/g at neutral pH, respectively. Based on the combined results of XPS, XRD, and FTIR, it confirmed that Ce atom successfully doped into the Fe{sub 3}O{sub 4} structure, resulting in the decreased particle size, increased the surface area, and isoelectric point. Furthermore, the vibrating sample magnetometer (VSM) results showed that the Ce doping process had some side effects on the primitive magnetic property, but remaining the high separation potential during water treatment. According to the high removal efficiency and magnetic property, the Ce-doped Fe{sub 3}O{sub 4} of great simplicity should be a promising adsorbent for aqueous Sb removal.

  16. Development og groundwater flow modeling techniques for the low-level radwaste disposal (III)

    Energy Technology Data Exchange (ETDEWEB)

    Bae, Dae-Seok; Kim, Chun-Soo; Kim, Kyung-Soo; Park, Byung-Yoon; Koh, Yong-Kweon; Park, Hyun-Soo [Korea Atomic Energy Research Institute, Taejeon (Korea)

    2000-12-01

    The project amis to establish the methodology of hydrogeologic assessment by the field application of the evaluation techniques gained and accumulated from the previous hydrogeological research works in Korea. The results of the project and their possible areas for application are (1) acquisition of detailed hydrogeologic information by using a borehole televiewer and a multipacker system, (2) establishing an integrated hydrogeological assessment method for fractured rocks, (3) acquisition of the fracture parameters for fracture modeling, (4) an inversion analysis of hydraulic parameters from fracture network modeling, (5) geostatistical methods for the spatial assignment of hydraulic parameters for fractured rocks, and (6) establishing the groundwater flow modeling procedure for a repository. 75 refs., 72 figs., 34 tabs. (Author)

  17. Application of Model-Checking Technology to Controller Synthesis

    DEFF Research Database (Denmark)

    David, Alexandre; Grunnet, Jacob Deleuran; Jessen, Jan Jacob

    2011-01-01

    In this paper we present two frameworks that have been implemented to link traditional model-checking techniques to the domain of control. The techniques are based on solving a timed game and using the resulting solution (a strategy) as a controller. The obtained discrete controller must fit with...

  18. Supervisor synthesis in model-based automotive systems engineering

    NARCIS (Netherlands)

    van de Mortel - Fronczak, J.M.; van der Heijden, M.H.R.; Huisman, R.G.M.; Reniers, M.A.

    2014-01-01

    It is recognized by various engineering disciplines that models support and speed up the development of systems consisting of numerous closely related computational and physical elements, since they enable extensive and early functional and performance analysis of the designs and allow for control

  19. Exposure to monomethylarsonous acid (MMAIII) leads to altered selenoprotein synthesis in a primary human lung cell model

    International Nuclear Information System (INIS)

    Meno, Sarah R.; Nelson, Rebecca; Hintze, Korry J.; Self, William T.

    2009-01-01

    Monomethylarsonous acid (MMA III ), a trivalent metabolite of arsenic, is highly cytotoxic and recent cell culture studies suggest that it might act as a carcinogen. The general consensus of studies indicates that the cytotoxicity of MMA III is a result of increased levels of reactive oxygen species (ROS). A longstanding relationship between arsenic and selenium metabolism has led to the use of selenium as a supplement in arsenic exposed populations, however the impact of organic arsenicals (methylated metabolites) on selenium metabolism is still poorly understood. In this study we determined the impact of exposure to MMA III on the regulation of expression of TrxR1 and its activity using a primary lung fibroblast line, WI-38. The promoter region of the gene encoding the selenoprotein thioredoxin reductase 1 (TrxR1) contains an antioxidant responsive element (ARE) that has been shown to be activated in the presence of electrophilic compounds. Results from radiolabeled selenoproteins indicate that exposure to low concentrations of MMA III resulted in increased synthesis of TrxR1 in WI-38 cells, and lower incorporation of selenium into other selenoproteins. MMA III treatment led to increased mRNA encoding TrxR1 in WI-38 cells, while lower levels of mRNA coding for cellular glutathione peroxidase (cGpx) were detected in exposed cells. Luciferase activity of TrxR1 promoter fusions increased with addition of MMA III , as did expression of a rat quinone reductase (QR) promoter fusion construct. However, MMA III induction of the TRX1 promoter fusion was abrogated when the ARE was mutated, suggesting that this regulation is mediated via the ARE. These results indicate that MMA III alters the expression of selenoproteins based on a selective induction of TrxR1, and this response to exposure to organic arsenicals that requires the ARE element.

  20. Progress on reference input parameter library for nuclear model calculations of nuclear data (III)

    International Nuclear Information System (INIS)

    Su Zongdi; Liu Jianfeng; Huang Zhongfu

    1997-01-01

    A new set of the average neutron resonance spacings D 0 and neutron strength functions S 0 for 309 nuclei were reestimated on the basis of the resolved resonance parameters reevaluated from BNL-325, ENDF/B-6, JEF-2, and JENDL-3, and the cumulative number N 0 of low low lying levels for 344 nuclei were also reevaluated by means of histograms. Three sets of level density parameters for the Gilbert-Cameron (GC) formula, back-shifted Fermi gas model(BS) and generated superfluid model (GSM) have been reesitmated by fitting the D 0 and N 0 values of CENPL.LRD-2

  1. Numerical modeling of optical coherent transient processes with complex configurations-III: Noisy laser source

    International Nuclear Information System (INIS)

    Chang Tiejun; Tian Mingzhen

    2007-01-01

    A previously developed numerical model based on Maxwell-Bloch equations was modified to simulate optical coherent transient and spectral hole burning processes with noisy laser sources. Random walk phase noise was simulated using laser-phase sequences generated numerically according to the normal distribution of the phase shift. The noise model was tested by comparing the simulated spectral hole burning effect with the analytical solution. The noise effects on a few typical optical coherence transient processes were investigated using this numerical tool. Flicker and random walk frequency noises were considered in accumulation process

  2. Synthesis and Modelling of Gold Nanostars with Tunable Morphology and Extinction Spectrum

    OpenAIRE

    Trigari, Silvana; Rindi, Alessio; Margheri, Giancarlo; Sottini, Stefano; Dellepiane, Giovanna; Giorgetti, Emilia

    2011-01-01

    We present a simple seed-less synthesis procedure to fabricate stable gold nanostars (AuNSs) with tunable extinction properties from the visible up to 1800 nm, depending on the average values of core size and branch length. The experimental results are compared with data from Finite Elements Method computations by using an approximated model of the fabricated branched systems. The theoretical computations highlight the existence of hot spots located on the tips of the nanostars even up to 180...

  3. Synthesis of superheavy elements: Uncertainty analysis to improve the predictive power of reaction models

    OpenAIRE

    Lu , H.; Boilley , D.; Abe , Y.; Shen , C.

    2016-01-01

    13 pages, 13 figures, submitted for publication in PRC; International audience; Background: Synthesis of super-heavy elements is performed by heavy-ion fusion-evaporation reactions. However , fusion is known to be hindered with respect to what can be observed with lighter ions. Thus some delicate ambiguities remain on the fusion mechanism that eventually lead to severe discrepancies in the calculated formation probabilities coming from different fusion models. Purpose: In the present work, we...

  4. Model-based synthesis of locally contingent responses to global market signals

    Science.gov (United States)

    Magliocca, N. R.

    2015-12-01

    Rural livelihoods and the land systems on which they depend are increasingly influenced by distant markets through economic globalization. Place-based analyses of land and livelihood system sustainability must then consider both proximate and distant influences on local decision-making. Thus, advancing land change theory in the context of economic globalization calls for a systematic understanding of the general processes as well as local contingencies shaping local responses to global signals. Synthesis of insights from place-based case studies of land and livelihood change is a path forward for developing such systematic knowledge. This paper introduces a model-based synthesis approach to investigating the influence of local socio-environmental and agent-level factors in mediating land-use and livelihood responses to changing global market signals. A generalized agent-based modeling framework is applied to six case-study sites that differ in environmental conditions, market access and influence, and livelihood settings. The largest modeled land conversions and livelihood transitions to market-oriented production occurred in sties with relatively productive agricultural land and/or with limited livelihood options. Experimental shifts in the distributions of agents' risk tolerances generally acted to attenuate or amplify responses to changes in global market signals. Importantly, however, responses of agents at different points in the risk tolerance distribution varied widely, with the wealth gap growing wider between agents with higher or lower risk tolerance. These results demonstrate model-based synthesis is a promising approach to overcome many of the challenges of current synthesis methods in land change science, and to identify generalized as well as locally contingent responses to global market signals.

  5. Warped Linear Prediction of Physical Model Excitations with Applications in Audio Compression and Instrument Synthesis

    Science.gov (United States)

    Glass, Alexis; Fukudome, Kimitoshi

    2004-12-01

    A sound recording of a plucked string instrument is encoded and resynthesized using two stages of prediction. In the first stage of prediction, a simple physical model of a plucked string is estimated and the instrument excitation is obtained. The second stage of prediction compensates for the simplicity of the model in the first stage by encoding either the instrument excitation or the model error using warped linear prediction. These two methods of compensation are compared with each other, and to the case of single-stage warped linear prediction, adjustments are introduced, and their applications to instrument synthesis and MPEG4's audio compression within the structured audio format are discussed.

  6. Regioselective aromatic substitution reactions of cyclometalated Ir(III) complexes: synthesis and photochemical properties of substituted Ir(III) complexes that exhibit blue, green, and red color luminescence emission.

    Science.gov (United States)

    Aoki, Shin; Matsuo, Yasuki; Ogura, Shiori; Ohwada, Hiroki; Hisamatsu, Yosuke; Moromizato, Shinsuke; Shiro, Motoo; Kitamura, Masanori

    2011-02-07

    In this manuscript, the regioselective halogenation, nitration, formylation, and acylation of Ir(tpy)(3) and Ir(ppy)(3) (tpy = 2-(4'-tolyl)pyridine and ppy = 2-phenylpyridine) and the subsequent conversions are described. During attempted bromination of the three methyl groups in fac-Ir(tpy)(3) using N-bromosuccinimide (NBS) and benzoyl peroxide (BPO), three protons at the 5'-position (p-position with respect to the C-Ir bond) of phenyl rings in tpy units were substituted by Br, as confirmed by (1)H NMR spectra, mass spectra, and X-ray crystal structure analysis. It is suggested that such substitution reactions of Ir complexes proceed via an ionic mechanism rather than a radical mechanism. UV-vis and luminescence spectra of the substituted Ir(III) complexes are reported. The introduction of electron-withdrawing groups such as CN and CHO groups at the 5'-position of tpy induces a blue shift of luminescence emission to about 480 nm, and the introduction of electron-donating groups such as an amino group results in a red shift to about 600 nm. A reversible change of emission for the 5'-amino derivative of Ir(tpy)(3), Ir(atpy)(3), between red and green occurs upon protonation and deprotonation.

  7. Inhibiting corticosterone synthesis during fear memory formation exacerbates cued fear extinction memory deficits within the single prolonged stress model.

    Science.gov (United States)

    Keller, Samantha M; Schreiber, William B; Stanfield, Briana R; Knox, Dayan

    2015-01-01

    Using the single prolonged stress (SPS) animal model of post-traumatic stress disorder (PTSD), previous studies suggest that enhanced glucocorticoid receptor (GR) expression leads to cued fear extinction retention deficits. However, it is unknown how the endogenous ligand of GRs, corticosterone (CORT), may contribute to extinction retention deficits in the SPS model. Given that CORT synthesis during fear learning is critical for fear memory consolidation and SPS enhances GR expression, CORT synthesis during fear memory formation could strengthen fear memory in SPS rats by enhancing GR activation during fear learning. In turn, this could lead to cued fear extinction retention deficits. We tested the hypothesis that CORT synthesis during fear learning leads to cued fear extinction retention deficits in SPS rats by administering the CORT synthesis inhibitor metyrapone to SPS and control rats prior to fear conditioning, and observed the effect this had on extinction memory. Inhibiting CORT synthesis during fear memory formation in control rats tended to decrease cued freezing, though this effect never reached statistical significance. Contrary to our hypothesis, inhibiting CORT synthesis during fear memory formation disrupted extinction retention in SPS rats. This finding suggests that even though SPS exposure leads to cued fear extinction memory deficits, CORT synthesis during fear memory formation enhances extinction retention in SPS rats. This suggests that stress-induced CORT synthesis in previously stressed rats can be beneficial. Copyright © 2015 Elsevier B.V. All rights reserved.

  8. On Witnessed Models in Fuzzy Logic III - Witnessed Gödel Logics

    Czech Academy of Sciences Publication Activity Database

    Hájek, Petr

    2010-01-01

    Roč. 56, č. 2 (2010), s. 171-174 ISSN 0942-5616 R&D Projects: GA MŠk(CZ) 1M0545 Institutional research plan: CEZ:AV0Z10300504 Keywords : mathematical fuzzy logic * Gödel logic * witnessed models * arithmetical complexity Subject RIV: BA - General Mathematics Impact factor: 0.361, year: 2010

  9. Theoretical modeling of a new structure of III-V tandem solar cells by ...

    African Journals Online (AJOL)

    junction solar cell is theoretically investigated by optimizing the thickness of GaAs and GaInPandusing a new optical model to separate the junction between the two solar cell in order to solve problems of tunnel junction and difficulties of fabrication.

  10. Magnetic Helicity Estimations in Models and Observations of the Solar Magnetic Field. III. Twist Number Method

    Energy Technology Data Exchange (ETDEWEB)

    Guo, Y. [School of Astronomy and Space Science and Key Laboratory of Modern Astronomy and Astrophysics in Ministry of Education, Nanjing University, Nanjing 210023 (China); Pariat, E.; Moraitis, K. [LESIA, Observatoire de Paris, PSL Research University, CNRS, Sorbonne Université, UPMC Univ. Paris 06, Univ. Paris Diderot, Sorbonne Paris Cité, F-92190 Meudon (France); Valori, G. [University College London, Mullard Space Science Laboratory, Holmbury St. Mary, Dorking, Surrey, RH5 6NT (United Kingdom); Anfinogentov, S. [Institute of Solar-Terrestrial Physics SB RAS 664033, Irkutsk, P.O. box 291, Lermontov Street, 126a (Russian Federation); Chen, F. [Max-Plank-Institut für Sonnensystemforschung, D-37077 Göttingen (Germany); Georgoulis, M. K. [Research Center for Astronomy and Applied Mathematics of the Academy of Athens, 4 Soranou Efesiou Street, 11527 Athens (Greece); Liu, Y. [W. W. Hansen Experimental Physics Laboratory, Stanford University, Stanford, CA 94305 (United States); Thalmann, J. K. [Institute of Physics, Univeristy of Graz, Universitätsplatz 5/II, A-8010 Graz (Austria); Yang, S., E-mail: guoyang@nju.edu.cn [Key Laboratory of Solar Activity, National Astronomical Observatories, Chinese Academy of Sciences, Beijing 100012 (China)

    2017-05-01

    We study the writhe, twist, and magnetic helicity of different magnetic flux ropes, based on models of the solar coronal magnetic field structure. These include an analytical force-free Titov–Démoulin equilibrium solution, non-force-free magnetohydrodynamic simulations, and nonlinear force-free magnetic field models. The geometrical boundary of the magnetic flux rope is determined by the quasi-separatrix layer and the bottom surface, and the axis curve of the flux rope is determined by its overall orientation. The twist is computed by the Berger–Prior formula, which is suitable for arbitrary geometry and both force-free and non-force-free models. The magnetic helicity is estimated by the twist multiplied by the square of the axial magnetic flux. We compare the obtained values with those derived by a finite volume helicity estimation method. We find that the magnetic helicity obtained with the twist method agrees with the helicity carried by the purely current-carrying part of the field within uncertainties for most test cases. It is also found that the current-carrying part of the model field is relatively significant at the very location of the magnetic flux rope. This qualitatively explains the agreement between the magnetic helicity computed by the twist method and the helicity contributed purely by the current-carrying magnetic field.

  11. Storm Water Management Model Reference Manual Volume III – Water Quality

    Science.gov (United States)

    SWMM is a dynamic rainfall-runoff simulation model used for single event or long-term (continuous) simulation of runoff quantity and quality from primarily urban areas. The runoff component of SWMM operates on a collection of subcatchment areas that receive precipitation and gene...

  12. PIO I-II tendencies case study. Part 1. Mathematical modeling

    Directory of Open Access Journals (Sweden)

    Adrian TOADER

    2010-03-01

    Full Text Available In the paper, a study is performed from the perspective of giving a method to reduce the conservatism of the well known PIO (Pilot-Induced Oscillation criteria in predicting the susceptibility of an aircraft to this very harmful phenomenon. There are three interacting components of a PIO – the pilot, the vehicle, and the trigger (in fact, the hazard. The study, conceived in two parts, aims to underline the importance of human pilot model involved in analysis. In this first part, it is shown, following classical sources, how the LQG theory of control and estimation is used to obtain a complex model of human pilot. The approach is based on the argument, experimentally proved, that the human behaves “optimally” in some sense, subject to his inherent psychophysical limitations. The validation of such model is accomplished based on the experimental model of a VTOL-type aircraft. Then, the procedure of inserting typical saturation nonlinearities in the open loop transfer function is presented. A second part of the paper will illustrate PIO tendencies evaluation by means of a grapho-analytic method.

  13. Dispersion of a Passive Scalar Fluctuating Plume in a Turbulent Boundary Layer. Part III: Stochastic Modelling

    Science.gov (United States)

    Marro, Massimo; Salizzoni, Pietro; Soulhac, Lionel; Cassiani, Massimo

    2018-01-01

    We analyze the reliability of the Lagrangian stochastic micromixing method in predicting higher-order statistics of the passive scalar concentration induced by an elevated source (of varying diameter) placed in a turbulent boundary layer. To that purpose we analyze two different modelling approaches by testing their results against the wind-tunnel measurements discussed in Part I (Nironi et al., Boundary-Layer Meteorology, 2015, Vol. 156, 415-446). The first is a probability density function (PDF) micromixing model that simulates the effects of the molecular diffusivity on the concentration fluctuations by taking into account the background particles. The second is a new model, named VPΓ, conceived in order to minimize the computational costs. This is based on the volumetric particle approach providing estimates of the first two concentration moments with no need for the simulation of the background particles. In this second approach, higher-order moments are computed based on the estimates of these two moments and under the assumption that the concentration PDF is a Gamma distribution. The comparisons concern the spatial distribution of the first four moments of the concentration and the evolution of the PDF along the plume centreline. The novelty of this work is twofold: (i) we perform a systematic comparison of the results of micro-mixing Lagrangian models against experiments providing profiles of the first four moments of the concentration within an inhomogeneous and anisotropic turbulent flow, and (ii) we show the reliability of the VPΓ model as an operational tool for the prediction of the PDF of the concentration.

  14. Δ degrees of freedom in trinuclei. III. The Argonne Δ model

    International Nuclear Information System (INIS)

    Picklesimer, A.; Rice, R.A.; Brandenburg, R.

    1992-01-01

    The Argonne Δ model is used to study the effect of one-Δ and ΔΔ degrees of freedom on the triton binding energy (E T ). Exploratory calculations decompose the J≤4 system of interest into restricted (JL2) calculations, with J≤2 and L(NΔ), L(ΔΔ)≤2, and a 130 keV attractive correction. A JL2 dispersive calculation yields E T =6.50 MeV, while a full JL2 calculation gives 7.16 MeV, revealing an attractive Δ three-body-force (3BF) contribution of 660 keV. Comparing to the nucleons-only value, E T =7.58 MeV, the size of the repulsive Δ dispersive effect is 1080 keV. The one-Δ and ΔΔ 3BF contributions are found to be 440 and 220 keV, respectively, while the corresponding full J≤4 values are 450 and 290 keV, respectively. The net J≤4 result is E T =7.29 MeV versus a nucleons-only value of 7.67 MeV: the attractive Δ 3BF contribution is not quite sufficient to cancel the 1120 keV repulsive Δ dispersive effect. The cancellation between dispersive and 3BF effects is similar to that found for the Hannover Δ model, although the residual Δ repulsive effect found for the Argonne model is non-negligible: Δ effects are found not to resolve the triton binding energy defect. It is also evident from these results that Δ dispersive effects are not adequately represented in nucleons-only models simply by force of fitting the NN data. Thus, the present results confirm the qualitative implications of our previous studies using the Hannover Δ model, including the fact that ΔΔ effects are appreciable

  15. Dispersion of a Passive Scalar Fluctuating Plume in a Turbulent Boundary Layer. Part III: Stochastic Modelling

    Science.gov (United States)

    Marro, Massimo; Salizzoni, Pietro; Soulhac, Lionel; Cassiani, Massimo

    2018-06-01

    We analyze the reliability of the Lagrangian stochastic micromixing method in predicting higher-order statistics of the passive scalar concentration induced by an elevated source (of varying diameter) placed in a turbulent boundary layer. To that purpose we analyze two different modelling approaches by testing their results against the wind-tunnel measurements discussed in Part I (Nironi et al., Boundary-Layer Meteorology, 2015, Vol. 156, 415-446). The first is a probability density function (PDF) micromixing model that simulates the effects of the molecular diffusivity on the concentration fluctuations by taking into account the background particles. The second is a new model, named VPΓ, conceived in order to minimize the computational costs. This is based on the volumetric particle approach providing estimates of the first two concentration moments with no need for the simulation of the background particles. In this second approach, higher-order moments are computed based on the estimates of these two moments and under the assumption that the concentration PDF is a Gamma distribution. The comparisons concern the spatial distribution of the first four moments of the concentration and the evolution of the PDF along the plume centreline. The novelty of this work is twofold: (i) we perform a systematic comparison of the results of micro-mixing Lagrangian models against experiments providing profiles of the first four moments of the concentration within an inhomogeneous and anisotropic turbulent flow, and (ii) we show the reliability of the VPΓ model as an operational tool for the prediction of the PDF of the concentration.

  16. Synthesis, Characterization, and Spectroscopy of Model Molybdopterin Complexes‡

    Science.gov (United States)

    Burgmayer, Sharon J. Nieter; Kim, Mary; Petit, Rebecca; Rothkopf, Amy; Kim, Alison; BelHamdounia, Shadia; Hou, Ying; Somogyi, Arpad; Habel-Rodriguez, Diana; Williams, Antonio; Kirk, Martin L.

    2012-01-01

    The preparation and characterization of new model complexes for the molybdenum cofactor are reported. The new models are distinctive for the inclusion of pterin-substituted dithiolene chelates and have the formulation Tp*MoX(pterin-R-dithiolene) (Tp* = tris(3,5,-dimethylpyrazolyl)borate), X= O, S, R= aryl or −C(OH)(CH3)2). Syntheses of Mo(4+) and (5+) complexes of two pterin-dithiolene derivatives as both oxo and sulfido compounds, and improved syntheses for pterinyl alkynes and [Et4N][Tp*MoIV(S)S4] reagents are described. Characterization methods include electrospray ionization mass spectrometry, electrochemistry, infrared spectroscopy, electron paramagnetic resonance and magnetic circular dichroism. Cyclic voltammetry reveals that the Mo(5+/4+) reduction potential is intermediate between that for dithiolene with electron-withdrawing substituents and simple dithiolate chelates. Electron paramagnetic resonance and magnetic circular dichroism of Mo(5+) complexes where X = O, R = aryl indicates that the molybdenum environment in the new models is electronically similar to that in Tp*MoO(benzenedithiolate). PMID:17765313

  17. Goethite surface reactivity: III. Unifying arsenate adsorption behavior through a variable crystal face - Site density model

    Science.gov (United States)

    Salazar-Camacho, Carlos; Villalobos, Mario

    2010-04-01

    We developed a model that describes quantitatively the arsenate adsorption behavior for any goethite preparation as a function of pH and ionic strength, by using one basic surface arsenate stoichiometry, with two affinity constants. The model combines a face distribution-crystallographic site density model for goethite with tenets of the Triple Layer and CD-MUSIC surface complexation models, and is self-consistent with its adsorption behavior towards protons, electrolytes, and other ions investigated previously. Five different systems of published arsenate adsorption data were used to calibrate the model spanning a wide range of chemical conditions, which included adsorption isotherms at different pH values, and adsorption pH-edges at different As(V) loadings, both at different ionic strengths and background electrolytes. Four additional goethite-arsenate systems reported with limited characterization and adsorption data were accurately described by the model developed. The adsorption reaction proposed is: lbond2 FeOH +lbond2 SOH +AsO43-+H→lbond2 FeOAsO3[2-]…SOH+HO where lbond2 SOH is an adjacent surface site to lbond2 FeOH; with log K = 21.6 ± 0.7 when lbond2 SOH is another lbond2 FeOH, and log K = 18.75 ± 0.9, when lbond2 SOH is lbond2 Fe 2OH. An additional small contribution of a protonated complex was required to describe data at low pH and very high arsenate loadings. The model considered goethites above 80 m 2/g as ideally composed of 70% face (1 0 1) and 30% face (0 0 1), resulting in a site density for lbond2 FeOH and for lbond2 Fe 3OH of 3.125/nm 2 each. Below 80 m 2/g surface capacity increases progressively with decreasing area, which was modeled by considering a progressively increasing proportion of faces (0 1 0)/(1 0 1), because face (0 1 0) shows a much higher site density of lbond2 FeOH groups. Computation of the specific proportion of faces, and thus of the site densities for the three types of crystallographic surface groups present in

  18. Neutrinoless double beta decay in type I+II seesaw models

    Energy Technology Data Exchange (ETDEWEB)

    Borah, Debasish [Department of Physics, Tezpur University,Tezpur-784028 (India); Dasgupta, Arnab [Institute of Physics, Sachivalaya Marg,Bhubaneshwar-751005 (India)

    2015-11-30

    We study neutrinoless double beta decay in left-right symmetric extension of the standard model with type I and type II seesaw origin of neutrino masses. Due to the enhanced gauge symmetry as well as extended scalar sector, there are several new physics sources of neutrinoless double beta decay in this model. Ignoring the left-right gauge boson mixing and heavy-light neutrino mixing, we first compute the contributions to neutrinoless double beta decay for type I and type II dominant seesaw separately and compare with the standard light neutrino contributions. We then repeat the exercise by considering the presence of both type I and type II seesaw, having non-negligible contributions to light neutrino masses and show the difference in results from individual seesaw cases. Assuming the new gauge bosons and scalars to be around a TeV, we constrain different parameters of the model including both heavy and light neutrino masses from the requirement of keeping the new physics contribution to neutrinoless double beta decay amplitude below the upper limit set by the GERDA experiment and also satisfying bounds from lepton flavor violation, cosmology and colliders.

  19. Simulation of reactive nanolaminates using reduced models: III. Ingredients for a general multidimensional formulation

    Energy Technology Data Exchange (ETDEWEB)

    Salloum, Maher; Knio, Omar M. [Department of Mechanical Engineering, The Johns Hopkins University, Baltimore, MD 21218-2686 (United States)

    2010-06-15

    A transient multidimensional reduced model is constructed for the simulation of reaction fronts in Ni/Al multilayers. The formulation is based on the generalization of earlier methodologies developed for quasi-1D axial and normal propagation, specifically by adapting the reduced formalism for atomic mixing and heat release. This approach enables us to focus on resolving the thermal front structure, whose evolution is governed by thermal diffusion and heat release. A mixed integration scheme is used for this purpose, combining an extended-stability, Runge-Kutta-Chebychev (RKC) integration of the diffusion term with exact treatment of the chemical source term. Thus, a detailed description of atomic mixing within individual layers is avoided, which enables transient modeling of the reduced equations of motion in multiple dimensions. Two-dimensional simulations are first conducted of front propagation in composites combining two bilayer periods. Results are compared with the experimental measurements of Knepper et al., which reveal that the reaction velocity can depend significantly on layering frequency. The comparison indicates that, using a concentration-dependent conductivity model, the transient 2D computations can reasonably reproduce the experimental behavior. Additional tests are performed based on 3D computations of surface initiated reactions. Comparison of computed predictions with laser ignition measurements indicates that the computations provide reasonable estimates of ignition thresholds. A detailed discussion is finally provided of potential generalizations and associated hurdles. (author)

  20. Intelligent control of HVAC systems. Part I: Modeling and synthesis

    Directory of Open Access Journals (Sweden)

    Adrian TOADER

    2013-03-01

    Full Text Available This is the first part of a work on intelligent type control of Heating, Ventilating and Air-Conditioning (HVAC systems. The study is performed from the perspective of giving a unitary control method to ensure high energy efficiency and air quality improving. To illustrate the proposed HVAC control technique, in this first part it is considered as benchmark problem a single thermal space HVAC system. The construction of the mathematical model is performed only with a view to obtain a framework of HVAC intelligent control validation by numerical simulations. The latter will be reported in a second part of the study.

  1. Synthesis and luminescence properties of two novel europium (III) perchlorate complexes with bis(benzylsulfinyl)methane and 1,10-phenanthroline

    Energy Technology Data Exchange (ETDEWEB)

    Li, Wen-Xian, E-mail: nmglwx@163.com [College of Chemistry and Chemical Engineering, Inner Mongolia University, Hohhot 010021 (China); Guo, Feng [College of Chemistry and Chemical Engineering, Inner Mongolia University, Hohhot 010021 (China); Zheng, Yu-Shan [Inner Mongolia Autonomous Region Product Quality Inspection Institute, Hohhot 010010 (China); Cao, Xiao-Fang; Feng, Shu-Yan; Bai, Juan; Xin, Xiao-Dong [College of Chemistry and Chemical Engineering, Inner Mongolia University, Hohhot 010021 (China)

    2014-09-15

    Two novel binary and ternary Europium (III) perchlorate complexes were synthesized. The binary complex was prepared with bis(benzylsulfinyl)methane as ligand, and the ternary complex was with bis(benzylsulfinyl)methane as first ligand and 1,10-Phenanthroline as second ligand. They were characterized by element analysis, molar conductivity, coordination titration analysis, IR, TG-DSC, {sup 1}HNMR and UV spectra. The results indicated that the composition of binary and ternary complexes was EuL{sub 2.5}·(ClO{sub 4}){sub 3}·3H{sub 2}O and Eu{sub 2}L{sub 4}·phen·(ClO{sub 4}){sub 6}·12H{sub 2}O (L=C{sub 6}H{sub 5}CH{sub 2}SOCH{sub 2}SOCH{sub 2}C{sub 6}H{sub 5}), respectively. The fluorescent spectra illustrated that the complexes displayed characteristic Europium (III) ion fluorescence in solid state, indicating the ligands favored energy transfer to the excitation state energy level of it. The strongest characteristic fluorescence emission intensity of the ternary system was 1.87 times as strong as that of the binary system. The fluorescent quantum yields of the Eu (III) ternary and binary complexes were also calculated. Additionally, the phosphorescence spectra and the luminescence mechanisms of the complexes were studied and explained. - Highlights: • Two rare earth complexes are new. And they are stabilized. • The intensities of the two rare earth complexes were all stronger and the lifetimes were longer. • The introduction of the second organic ligand1,10-Phenanthroline enhanced the fluorescence intensity. • The fluorescent quantum yields of two complexes being calculated are both very high.

  2. Reactions of uranium (III) and (IV) compounds with ketones, nitriles and acid chlorides. Towards a use of uranium complexes in organic synthesis

    International Nuclear Information System (INIS)

    Adam, Raymond

    1993-01-01

    In this research thesis, the author shows that various organic molecules can be interestingly transformed into uranium complexes with degrees of oxidation of +3 or +4. In a first part, the author describes reactions of carbonyl compounds with the UCl 4 -Na(Hg) reducing system. Then, he addresses reductions of ketones, nitriles and acid chlorides by a uranium (III) complex: Cp 3 U(THF). The third part reports a detailed study of the reduction of ketones by U(BH 4 ) 4 [fr

  3. In situ XAS study of the Mn(III)(salen)Br catalyzed synthesis of cyclic organic carbonates from epoxides and CO2

    DEFF Research Database (Denmark)

    Jutz, Fabian; Grunwaldt, Jan-Dierk; Baiker, Alfons

    2009-01-01

    In situ X-ray absorption spectroscopy at the Mn K- and Br K-edge was employed to study the cycloaddition of carbon dioxide to propylene oxide and styrene oxide, catalyzed by Mn(III) salen bromide complexes. Three homogeneous complexes with varying salen ligand structure and one complex immobilized...... coordination of the bromine neighbors to the Mn central atom was also evidenced by EXAFS spectra, e.g. loss of Br backscattering in the Mn K-EXAFS spectra and the Mn-backscattering in the Br K-edge spectra. In the catalytic studies it was observed that propylene oxide usually reacted much faster than styrene...

  4. Validation of Align Technology's Treat III digital model superimposition tool and its case application.

    Science.gov (United States)

    Miller, R J; Kuo, E; Choi, W

    2003-01-01

    An assessment of the efficacy and accuracy of three-dimensional computer-based predictive orthodontic systems requires that new methods of treatment analysis be developed and validated. Invisalign is a digitally fabricated, removable orthodontic appliance that has been commercially available since 1999. It is made up of two main components: 1) computerized graphical images of a patient's teeth moving through a series of stages from initial to final position; 2) pressure formed clear plastic appliances made from stereolithography models of the images in the first component. The manufacturer of Invisalign (Align Technology, Inc.) has created a software tool that can be used to superimpose digital models to evaluate treatment outcomes in three dimensions. Using this software, research was conducted to determine if a single operator could repeatedly superimpose two identical digital models using 12 selected points from the palatal rugae over 10 trials. The tool was then applied to one subject's orthodontic treatment. EXPERIMENT VARIABLES: The output from this tool includes rotations, translations and morphological changes. For this study, translations and rotations were chosen. The results showed that the digital superimposition was reproducible, and that after multiple trials, the superimposition error decreased. The average error in x, y, z, Rx, Ry and Rz after 10 trials was determined to approach approximately 0.2 mm in translation and less than 1 degree in rotation, with a standard deviation of 0.15 mm and 0.7 mm, respectively. The treatment outcome from a single Invisalign-treated bicuspid extraction case was also evaluated tooth-by-tooth in x, y, z, Rx, Ry and Rz dimensions. Using the palate, as a stable reference seemed to work well and the evaluation of the single case showed that many, but not all, of the planned movements occurred.

  5. Modeling Contamination Migration on the Chandra X-Ray Observatory - III

    Science.gov (United States)

    O'Dell, Stephen L.; Swartz, Douglas A.; Tice, Neil W.; Plucinsky, Paul P.; Grant, Catherine E.; Marshall, Herman L.; Vikhlinin, Alexy A.; Tennant, Allyn F.; Dahmer, Matthew T.

    2015-01-01

    During its first 16 years of operation, the cold (about -60 C) optical blocking filter of the Advanced CCD Imaging Spectrometer (ACIS), aboard the Chandra X-ray Observatory, has accumulated a growing layer of molecular contamination that attenuates low-energy x rays. Over the past few years, the accumulation rate, spatial distribution, and composition have changed. This evolution has motivated further analysis of contamination migration within and near the ACIS cavity, in part to evaluate potential bake-out scenarios intended to reduce the level of contamination. Keywords: X-ray astronomy, CCDs, contamination, modeling and simulation, spacecraft operations

  6. The Potts models and flows. III, standard and subgraph break-collapse methods

    International Nuclear Information System (INIS)

    Magalhaes, A.C.N. de; Essam, J.W.

    1987-01-01

    An algorithm is developed for the exact calculation of the many spin correlation functions of Potts model clusters which is more efficient than the standard break-collapse method traditionally used in real space renormalization group calculations. The improved performance is based on a relationship which, at any stage of the calculation, allows the replacement of certain subgraphs by single effective edges. Our method avoids, as in the standard one, the time consuming summation over spin states and can be very useful in series expansions and real space renormalisation group calculations on crystal lattices. (Author) [pt

  7. Modeling Three-Terminal III-V/Si Tandem Solar Cells: Preprint

    Energy Technology Data Exchange (ETDEWEB)

    Warren, Emily L.; Deceglie, Michael G.; Stradins, Paul; Tamboli, Adele C.

    2017-06-27

    Three-terminal (3T) tandem cells fabricated by combining an interdigitated back contact (IBC) Si device with a wider bandgap top cell have the potential to provide a robust operating mechanism to efficiently capture the solar spectrum without the need to current match sub-cells or fabricate complicated metal interconnects between cells. Here we develop a two dimensional device physics model to study the behavior of IBC Si solar cells operated in a 3T configuration. We investigate how different cell designs impact device performance and discuss the analysis protocol used to understand and optimize power produced from a single junction, 3T device.

  8. Au3+/Au0 Supported on Chromium(III Terephthalate Metal Organic Framework (MIL-101 as an Efficient Heterogeneous Catalystfor Three-Component Coupling Synthesis of Propargylamines

    Directory of Open Access Journals (Sweden)

    Lili Liu

    2017-01-01

    Full Text Available Post-synthesis modification is a useful method for the functionalization of metal–organic frameworks (MOFs. A novel catalyst Au@MIL-101-ED-SA (ED = ethylenediamine, SA = salicylaldehyde, containing coexisting Au3+ ions and Au0 nanoparticles, was prepared successfully by post-synthesis modification with ethylenediamine, salicylaldehyde and gold. Gold nanoparticles supported on MIL-101 (Au@MIL-101 were prepared successfully by the impregnation method. Au@MIL-101-ED-SA and Au@MIL-101 were characterized by N2 adsorption–desorption, X-ray diffraction, infrared spectroscopy, thermogravimetric analysis, X-ray photoelectron spectroscopy, and inductively coupled plasma-optical emission spectrometry. Au@MIL-101-ED-SA and Au@MIL-101 were applied as environmentally friendly catalysts in the three-component coupling reaction of aldehydes, amines, and alkynes for the preparation of diverse propargylamines. Au@MIL-101-ED-SA contained a fraction of cationic gold (Au3+/Au0 = 0.9 and showed higher catalytic activity than Au@MIL-101, which was prepared by the impregnation method. Furthermore, the reactions were performed under heterogeneous conditions and the novel catalyst was successfully recycled for four consecutive runs.

  9. A birdcage model for the Chinese meridian system: part III. Possible mechanism of magnetic therapy.

    Science.gov (United States)

    Yung, Kaung-Ti

    2005-01-01

    Based on the electromagnetic model of the transmission line for the channel and the birdcage resonator for the meridian network, we interpret two effects, seemingly incomprehensible in terms of current Western physiology, the lasting effect and the remote effect. For the lasting effect, acupuncture enhances the amplitude of the Qi standing wave, and this increased amplitude is retained and thus is able to sustain a gradual remodeling of the extracellular matrix in interstitial connective tissues, resulting in a lasting therapeutic effect. For the remote effect (acupuncture effect far from the site of needle insertion), our model puts the mechanism of magnetic therapy on an equal footing with that of acupuncture. It may not be a coincidence that accounts of investigators in both acupuncture and magnetotherapy about the depth of the effective site--along cleavage planes between muscles, or between muscle and bone or tendon--are in accord with that of the Huang Di Nei Jing about the course of channels: "they are embedded and travel between interstitial muscles, deep and invisible." A possible magnetic field generated outside the birdcage may be manipulated to produce local areas of higher temperature or very strong fields.

  10. Mass matrix ansatz and lepton flavor violation in the two-Higgs doublet model-III

    International Nuclear Information System (INIS)

    Diaz-Cruz, J.L.; Noriega-Papaqui, R.; Rosado, A.

    2004-01-01

    Predictive Higgs-boson-fermion couplings can be obtained when a specific texture for the fermion mass matrices is included in the general two-Higgs doublet model. We derive the form of these couplings in the charged lepton sector using a Hermitian mass matrix ansatz with four-texture zeros. The presence of unconstrained phases in the vertices φ i l i l j modifies the pattern of flavor-violating Higgs boson interactions. Bounds on the model parameters are obtained from present limits on rare lepton flavor-violating processes, which could be extended further by the search for the decay τ→μμμ and μ-e conversion at future experiments. The signal from Higgs boson decays φ i →τμ could be searched for at the CERN Large Hadron Collider, while e-μ transitions could produce a detectable signal at a future eμ collider, through the reaction e + μ - →h 0 →τ + τ -

  11. Synthesis, characterization and antistructure modeling of Ni nano ferrite

    Science.gov (United States)

    Kane, S. N.; Raghuvanshi, S.; Satalkar, M.; Reddy, V. R.; Deshpande, U. P.; Tatarchuk, T. R.; Mazaleyrat, F.

    2018-05-01

    We report the role played by cation distribution in determining magnetic properties by comparing dry gel, thermally annealed Ni ferrite prepared by sol-gel auto-combustion technique. X-ray diffraction (XRD), Fourier Transform Infrared Spectroscopy (FTIR), Scanning Electron Microscopy (SEM) and Mössbauer spectroscopy were used to characterize the samples. Both XRD and Mössbauer measurements validate the formation of spinel phase with grain diameter 39.13-45.53 nm. First time antistructural modeling for Ni ferrite is reported to get information on active surface centers. Decrease of Debye temperature θD in annealed sample shows enhancement of lattice vibrations. With thermal annealing experimental and Néel magnetic moment (nBe, nBN) increases, suggesting migration of Ni2+ from B to A site with concurrent migration of Fe3+ from A to B site (non-equilibrium cationic distribution), affecting magnetic properties.

  12. Cyanide-limited complexation of molybdenum(III): synthesis of octahedral [Mo(CN)(6)](3-) and cyano-bridged [Mo(2)(CN)(11)](5-).

    Science.gov (United States)

    Beauvais, Laurance G; Long, Jeffrey R

    2002-03-13

    Octahedral coordination of molybdenum(III) is achieved by limiting the amount of cyanide available upon complex formation. Reaction of Mo(CF(3)SO(3))(3) with LiCN in DMF affords Li(3)[Mo(CN)(6)] x 6DMF (1), featuring the previously unknown octahedral complex [Mo(CN)(6)](3-). The complex exhibits a room-temperature moment of mu(eff) = 3.80 mu(B), and assignment of its absorption bands leads to the ligand field parameters Delta(o) = 24800 cm(-1) and B = 247 cm(-1). Further restricting the available cyanide in a reaction between Mo(CF(3)SO(3))(3) and (Et(4)N)CN in DMF, followed by recrystallization from DMF/MeOH, yields (Et(4)N)(5)[Mo(2)(CN)(11)] x 2DMF x 2MeOH (2). The dinuclear [Mo(2)(CN)(11)](5-) complex featured therein contains two octahedrally coordinated Mo(III) centers spanned by a bridging cyanide ligand. A fit to the magnetic susceptibility data for 2, gives J = -113 cm(-1) and g = 2.33, representing the strongest antiferromagnetic coupling yet observed through a cyanide bridge. Efforts to incorporate these new complexes in magnetic Prussian blue-type solids are ongoing.

  13. Synthesis and magnetism of μ-oxamido-bridged Cu2IILnIII - type heterotrinuclear complexes (Ln = Ce, Nd, Sm, Eu, Gd, Tb, Dy, Er)

    International Nuclear Information System (INIS)

    Li, Y.T.; Yan, C.W.

    2001-01-01

    Eight new Cu 2 II Ln III - type (Ln = Ce, Nd, Sm, Eu, Gd, Tb, Dy, Er) heterotrinuclear complexes bridged by N,N'-bis (2-aminopropyl)oxamidocopper(II) [Cu(oxdn)], namely Cu 2 (oxdn)Ln(NO 3 ) 3 , have been synthesized and characterized by elemental analyses, molar conductivity measurements and spectroscopic (IR, UV, ESR) studies. Magnetic susceptibility measurements (4.2 ∼300 K) and studies of Cu 2 (oxdn)Gd(NO 3 ) 3 complex have revealed that the central gadolinium(III) and terminal copper(II) ions are ferromagnetically coupled with the exchange integral J (Cu-Gd) = +2.98 cm -1 , while an antiferromagnetic coupling is detected between the terminal copper(II) metal ions with the exchange integral J' (Cu-Gd) = -0.75 cm -1 , on the basis of the spin Hamiltonian operator [H -2J(S Cu1 -S Gd +S Cu2 +S Gd )-2J'(S Cu1 S Cu2 )]. (author)

  14. Synthesis and characterization of μ-hydroxido- and μ-polycarboxylato-bridged iron(III complexes with 2,2’-bipyridine

    Directory of Open Access Journals (Sweden)

    Tasić Nikola

    2014-01-01

    Full Text Available Four novel polymeric iron(III complexes with 2,2’-bipyridine (bipy and different aromatic polycarboxylato ligands as anions of phthalic (pht, isophthalic (ipht, terephthalic (tpht and pyromellitic (pyr acid were synthesized by ligand exchange reaction. The complexes were characterized by elemental and TG/DSC analysis, FTIR and diffuse reflectance UV-VIS-NIR spectroscopy and magnetic susceptibility measurements. Based on analytical and spectral data the formulae of the complexes are {[Fe4(bipy2 (H2O2(OH6(pht3]•2H2O}n (1, {[Fe4(bipy2(Hipht2(ipht2(OH6]•4H2O}n (2, {[Fe4(bipy2(Htpht2(OH6(tpht2]•4H2O}n (3 and {[Fe4(bipy(H2O8(OH4 (pyr2]•H2O}n (4. All complexes are red brown and low-spin with a distorted octahedral geometry and FeO6 or FeN2O4 chromophore. Polycarboxylato ligands have a bridging role in all cases, whereas monodentate COO groups are present in 2 and 3, bridging and chelate COO groups are established in 1 and 4. The thermal behaviour of 1-4 was investigated in detail and the molar dehydration enthalpies were calculated. According to the all those results, the structural formulae of the complexes 1-4 were proposed. [Projekat Ministarstva nauke Republike Srbije, br. III45007

  15. Synthesis and characterization of Ni(II, Cu(II and Co(III complexes with polyamine-containing macrocycles bearing an aminoethyl pendant arm

    Directory of Open Access Journals (Sweden)

    K. S. SIDDIQI

    2004-09-01

    Full Text Available Reaction of [M(ppn2]X2 (where M = Cu(II, Ni(II, Co(II and ppn = 1,3-diaminopropane with formaldehyde and ethylenediamine in methanol results in the ready formation of a 16-membered macrocyclic complex. The complexes were characterized by elemental anlysis, IR, EPR, electronic spectral data, magnetic moments and conductance measurements. The Cu(II, Ni(II and Co(III complexes are coordinated axially with both pendant groups of the hexadentate macrocycle. These pendant donors are attached to the macrocycle by a carbon chain. The electrical conductivities of the Cu(II and Ni(II chelates indicated them to be 1:2 electrolytes whilst those of Co(III is a 1:3 electrolyte in DMSO. The EPR spectrum of the copper complex exhibited G at 3.66, which indicates a considerable exchange interaction in the complex. Spectroscopic evidence suggests that in all of the complexes the metal ion is in an octahedral environment.

  16. Physically Inspired Models for the Synthesis of Stiff Strings with Dispersive Waveguides

    Directory of Open Access Journals (Sweden)

    Testa I

    2004-01-01

    Full Text Available We review the derivation and design of digital waveguides from physical models of stiff systems, useful for the synthesis of sounds from strings, rods, and similar objects. A transform method approach is proposed to solve the classic fourth-order equations of stiff systems in order to reduce it to two second-order equations. By introducing scattering boundary matrices, the eigenfrequencies are determined and their dependency is discussed for the clamped, hinged, and intermediate cases. On the basis of the frequency-domain physical model, the numerical discretization is carried out, showing how the insertion of an all-pass delay line generalizes the Karplus-Strong algorithm for the synthesis of ideally flexible vibrating strings. Knowing the physical parameters, the synthesis can proceed using the generalized structure. Another point of view is offered by Laguerre expansions and frequency warping, which are introduced in order to show that a stiff system can be treated as a nonstiff one, provided that the solutions are warped. A method to compute the all-pass chain coefficients and the optimum warping curves from sound samples is discussed. Once the optimum warping characteristic is found, the length of the dispersive delay line to be employed in the simulation is simply determined from the requirement of matching the desired fundamental frequency. The regularization of the dispersion curves by means of optimum unwarping is experimentally evaluated.

  17. Green Synthesis of Ultraviolet Absorber 2-Ethylhexyl Salicylate: Experimental Design and Artificial Neural Network Modeling

    Directory of Open Access Journals (Sweden)

    Shang-Ming Huang

    2017-11-01

    Full Text Available 2-Ethylhexyl salicylate, an ultraviolet filter, is widely used to protect skin against sunlight-induced harmful effects in the cosmetic industry. In this study, the green synthesis of 2-ethylhexyl salicylate using immobilized lipase through a solvent-free and reduced pressure evaporation system was investigated. A Box–Behnken design was employed to develop an artificial neural network (ANN model. The parameters for an optimal architecture of an ANN were set out: a quick propagation algorithm, a hyperbolic tangent transfer function, 10,000 iterations, and six nodes within the hidden layer. The best-fitting performance of the ANN was determined by the coefficient of determination and the root-mean-square error between the correlation of predicted and experimental data, indicating that the ANN displayed excellent data-fitting properties. Finally, the experimental conditions of synthesis were well established with the optimal parameters to obtain a high conversion of 2-ethylhexyl salicylate. In conclusion, this study efficiently replaces the traditional solvents with a green process for the synthesis of 2-ethylhexyl salicylate to avoid environmental contamination, and this process is well-modeled by a methodological ANN for optimization, which might be a benefit for industrial production.

  18. Real-Time Gesture-Controlled Physical Modelling Music Synthesis with Tactile Feedback

    Directory of Open Access Journals (Sweden)

    David M. Howard

    2004-06-01

    Full Text Available Electronic sound synthesis continues to offer huge potential possibilities for the creation of new musical instruments. The traditional approach is, however, seriously limited in that it incorporates only auditory feedback and it will typically make use of a sound synthesis model (e.g., additive, subtractive, wavetable, and sampling that is inherently limited and very often nonintuitive to the musician. In a direct attempt to challenge these issues, this paper describes a system that provides tactile as well as acoustic feedback, with real-time synthesis that invokes a more intuitive response from players since it is based upon mass-spring physical modelling. Virtual instruments are set up via a graphical user interface in terms of the physical properties of basic well-understood sounding objects such as strings, membranes, and solids. These can be interconnected to form complex integrated structures. Acoustic excitation can be applied at any point mass via virtual bowing, plucking, striking, specified waveform, or from any external sound source. Virtual microphones can be placed at any point masses to deliver the acoustic output. These aspects of the instrument are described along with the nature of the resulting acoustic output.

  19. Richard III

    DEFF Research Database (Denmark)

    Lauridsen, Palle Schantz

    2017-01-01

    Kort analyse af Shakespeares Richard III med fokus på, hvordan denne skurk fremstilles, så tilskuere (og læsere) langt henad vejen kan føle sympati med ham. Med paralleller til Netflix-serien "House of Cards"......Kort analyse af Shakespeares Richard III med fokus på, hvordan denne skurk fremstilles, så tilskuere (og læsere) langt henad vejen kan føle sympati med ham. Med paralleller til Netflix-serien "House of Cards"...

  20. Construction and use of a three-dimensional model as a teaching resource for protein synthesis

    Directory of Open Access Journals (Sweden)

    Alberto Alexandre Lazzaroni

    2017-12-01

    Full Text Available A lot of biology topics are complex and abstract. So, the use of models that can simplify without trivializing knowledge, are important tools for the transposition of academic knowledge in school settings. By understanding the needs of its construction and, due to the lack of a concrete model that exemplifies the protein synthesis, the objective of this work was to elaborate this referred model. For this, the active teaching method was applied as a challenge proposal: the conception of a model conducted by High School students. Once the prototype was built, this strategy was applied to biology graduates, who evaluated and made some criticisms about it. Our results show that the tactic used   was effective. It was verified that the model should be reproduced and that its application facilitated learning of both high school students and undergraduates. We conclude that the availability of this model should contribute to the learning of biochemistry / molecular biology in formal education.

  1. Two-loop renormalization in the standard model, part III. Renormalization equations and their solutions

    International Nuclear Information System (INIS)

    Actis, S.; Passarino, G.

    2006-12-01

    In part I and II of this series of papers all elements have been introduced to extend, to two loops, the set of renormalization procedures which are needed in describing the properties of a spontaneously broken gauge theory. In this paper, the final step is undertaken and finite renormalization is discussed. Two-loop renormalization equations are introduced and their solutions discussed within the context of the minimal standard model of fundamental interactions. These equations relate renormalized Lagrangian parameters (couplings and masses) to some input parameter set containing physical (pseudo-)observables. Complex poles for unstable gauge and Higgs bosons are used and a consistent setup is constructed for extending the predictivity of the theory from the Lep1 Z-boson scale (or the Lep2 WW scale) to regions of interest for LHC and ILC physics. (orig.)

  2. Two-loop renormalization in the standard model, part III. Renormalization equations and their solutions

    Energy Technology Data Exchange (ETDEWEB)

    Actis, S. [Deutsches Elektronen-Synchrotron (DESY), Zeuthen (Germany); Passarino, G. [Torino Univ. (Italy). Dipt. di Fisica Teorica; INFN, Sezione di Torino (Italy)

    2006-12-15

    In part I and II of this series of papers all elements have been introduced to extend, to two loops, the set of renormalization procedures which are needed in describing the properties of a spontaneously broken gauge theory. In this paper, the final step is undertaken and finite renormalization is discussed. Two-loop renormalization equations are introduced and their solutions discussed within the context of the minimal standard model of fundamental interactions. These equations relate renormalized Lagrangian parameters (couplings and masses) to some input parameter set containing physical (pseudo-)observables. Complex poles for unstable gauge and Higgs bosons are used and a consistent setup is constructed for extending the predictivity of the theory from the Lep1 Z-boson scale (or the Lep2 WW scale) to regions of interest for LHC and ILC physics. (orig.)

  3. SOLPS5 modelling of the type III ELMing H-mode on TCV

    International Nuclear Information System (INIS)

    Gulejova, B.; Pitts, R.A.; Wischmeier, M.; Behn, R.; Coster, D.; Horacek, J.; Marki, J.

    2007-01-01

    Although ohmic H-modes have long been produced on TCV and the effects of ELMs at the divertor target studied in some detail, no attempt has yet been made to model the scrape-off layer (SOL) in these plasmas. This paper describes details of the first such efforts in which simulations of the inter-ELM phases using the coupled fluid-Monte Carlo SOLPS5 code (without drifts) are constrained by careful upstream Thomson scattering and Langmuir probe profiles. Simulated divertor profiles are compared with Langmuir probes and fast IR camera measurements at the targets. To account for the very differing transport rates in the edge pedestal and main SOL regions, radial variation of edge transport coefficients has been introduced in the simulations. Similarly, it is found that transport in the main chamber and divertor regions must be separately adjusted to provide an acceptable code-experiment match

  4. Chemical association in simple models of molecular and ionic fluids. III. The cavity function

    Science.gov (United States)

    Zhou, Yaoqi; Stell, George

    1992-01-01

    Exact equations which relate the cavity function to excess solvation free energies and equilibrium association constants are rederived by using a thermodynamic cycle. A zeroth-order approximation, derived previously by us as a simple interpolation scheme, is found to be very accurate if the associative bonding occurs on or near the surface of the repulsive core of the interaction potential. If the bonding radius is substantially less than the core radius, the approximation overestimates the association degree and the association constant. For binary association, the zeroth-order approximation is equivalent to the first-order thermodynamic perturbation theory (TPT) of Wertheim. For n-particle association, the combination of the zeroth-order approximation with a ``linear'' approximation (for n-particle distribution functions in terms of the two-particle function) yields the first-order TPT result. Using our exact equations to go beyond TPT, near-exact analytic results for binary hard-sphere association are obtained. Solvent effects on binary hard-sphere association and ionic association are also investigated. A new rule which generalizes Le Chatelier's principle is used to describe the three distinct forms of behaviors involving solvent effects that we find. The replacement of the dielectric-continuum solvent model by a dipolar hard-sphere model leads to improved agreement with an experimental observation. Finally, equation of state for an n-particle flexible linear-chain fluid is derived on the basis of a one-parameter approximation that interpolates between the generalized Kirkwood superposition approximation and the linear approximation. A value of the parameter that appears to be near optimal in the context of this application is obtained from comparison with computer-simulation data.

  5. Comparing rankings of selected TRI organic chemicals for two environments using a level III fugacity model and toxicity

    International Nuclear Information System (INIS)

    Edwards, F.G.; Egemen, E.; Nirmalakhandan, N.

    1998-01-01

    The Toxics Release Inventory, TRI (USEPA, 1995) is a comprehensive listing of chemicals, mass released, source of releases, and other related information for chemicals which are released into the environment in the US. These chemicals are then ranked according to the mass released as a indication of their environmental impact. Industries have been encouraged to adopt production methods to decrease the release of chemicals which are ranked highly in the TRI. Clearly, this ranking of the chemicals based upon the mass released fails to take into account very important environmental aspects. The first and most obvious aspect is the wide range of toxicity's of the chemicals released. Numerous researchers have proposed systems to rank chemicals according to their toxicity. The second aspect, which a mass released based ranking does not take into account, is the fate and transport of each chemical within the environment. Cohen and Ryan (1985) and Mackay and Paterson (1991) have proposed models to evaluate the fate and transport of chemicals released into the environment. Some authors have incorporated the mass released and toxicity with some fate and transport aspects to rank the impact of released chemicals. But, due to the complexities of modeling the environment, the lack of published data on properties of chemicals, and the lack of information on the speciation of chemicals in complex systems, modeling the fate and transport of toxic chemicals in the environment remains difficult. To provide an indication of the need to rank chemicals according to their environmental impact instead of the mass released, the authors have utilized a subset of 45 organic chemicals from the TRI, modeled the fate and transport of the chemicals using a Level III fugacity model, and compared those equilibrium concentrations with toxicity data to yield a hazard value for each chemical

  6. Thermal sensation and comfort models for non-uniform and transient environments, part III: Whole-body sensation and comfort

    Energy Technology Data Exchange (ETDEWEB)

    Zhang, Hui; Arens, Edward; Huizenga, Charlie [Center for the Built Environment, UC Berkeley (United States); Han, Taeyoung [General Motors Company (United States)

    2010-02-15

    A three-part series presents the development of models for predicting the local thermal sensation (Part I) and local thermal comfort (Part II) of different parts of the human body, and also the whole-body sensation and comfort (Part III) that result from combinations of local sensation and comfort. The models apply to sedentary activities in a range of environments: uniform and non-uniform, stable and transient. They are based on diverse findings from the literature and from body-part-specific human subject tests in a climate chamber. They were validated against a test of automobile passengers. The series is intended to present the models' rationale, structure, and coefficients, so that others can test them and develop them further as additional empirical data becomes available. A) The whole-body (overall) sensation model has two forms, depending on whether all of the body's segments have sensations effectively in the same direction (e.g warm or cool), or whether some segments have sensations opposite to those of the rest of the body. For each, individual body parts have different weights for warm versus cool sensations, and strong local sensations dominate the overall sensation. If all sensations are near neutral, the overall sensation is close to the average of all body sensations. B) The overall comfort model also has two forms. Under stable conditions, people evaluate their overall comfort by a complaint-driven process, meaning that when two body parts are strongly uncomfortable, no matter how comfortable the other body parts might be, the overall comfort will be near the discomfort level of the two most uncomfortable parts. When the environmental conditions are transient, or people have control over their environments, overall comfort is better than that of the two most uncomfortable body parts. This can be accounted for by adding the most comfortable vote to the two most uncomfortable ones. (author)

  7. Synthesis of cocoa butter triacylglycerols using a model acidolysis system

    Directory of Open Access Journals (Sweden)

    Göǧüş, Fahrettin

    2008-12-01

    Full Text Available The effects of reaction parameters such as substrate mole ratio, reaction temperature, enzyme load, water content and reaction time were studied in a model enzymatic acidolysis system. Palmitic and stearic acids were incorporated into triolein (OOO under the catalysis of sn-1,3 specific lipase to produce the three major triacylglycerols (TAGs in cocoa butter (CB, namely, 1,3-dipalmitoyl-2-oleoyl--glycerol (POP, 1(3-palmitoyl-3(1-stearoyl-2-oleoyl-glycerol (POS and 1,3distearoyl-2-oleoyl-glycerol (SOS. TAG contents of the reaction products were analyzed by High Performance Liquid Chromatograph (HPLC.The best results (15.2% POP, 30.4% POS, 15.2 % SOS were obtained at 1:3:3 (OOO:palmitic acid:stearic acid substrate mole ratio and reaction parameters: time 10 h, temperature 45 oC, enzyme load 20 %, water content 5 %. The results obtained in this model system might be used for the optimization and application of lipase catalyzed acidolysis reactions in natural systems to produce cocoa butter equivalents (CBEs.El efecto de parámetros de reacción como el ratio molar de sustratos, carga de enzima, contenido de agua o temperatura de reacción fueron estudiados en un sistema modelo de acidolisis para la síntesis de triglicéridos disaturados. Los ácidos grasos palmítico y esteárico se incorporaron a la molécula de trioleína (OOO mediante la catálisis con una li-pasa sn-1,3 específica para producir los tres triglicéridos (TAGs mayoritarios de la manteca de cacao (CB: 1,3-dipalmitil-2-oleoil glicerol (POP, 1(3-palmitil-3(1-estearil-2glicerol (POS and 1,3-diestearil-2-oleoil glicerol (SOS. Los TAGs producidos en cada reacción se analizaron por cromatografía líquida de alta eficacia (HPLC. Los mejores resultados (15.2 %, POP, 30.4 % POS, 15.2 % SOS se obtuvieron empleando la relación molar de sustratos 1:3:3 (OOO: ácido palmítico:ácido esteárico y los parámetros de reacción: tiempo 10h, temperatura 45 °C, carga de enzima 20

  8. Circuit modeling of the electrical impedance: part III. Disuse following bone fracture

    International Nuclear Information System (INIS)

    Shiffman, C A

    2013-01-01

    Multifrequency measurements of the electrical impedance of muscle have been extended to the study of disuse following bone fracture, and analyzed using the five-element circuit model used earlier in the study of the effects of disease. Eighteen subjects recovering from simple fractures on upper or lower limbs were examined (ten males, eight females, aged 18–66). Muscles on uninjured contralateral limbs were used as comparison standards, and results are presented in terms of the ratios p(injured)/p(uninjured), where p stands for the circuit parameter r 1 , r 2 , r 3 , 1/c 1 or 1/c 2 . These are strikingly similar to the diseased-to-healthy ratios for patients with neuromuscular disease, reported in part I of this series. In particular, r 1 is virtually unaffected and the ratios for r 2 , r 3 , 1/c 1 and 1/c 2 can be as large as in serious disease. Furthermore, the same pattern of relationships between the parameters is found, suggesting that there is a common underlying mechanism for the impedance changes. Atrophy and fibrosis are examined as candidates for that mechanism, but it is argued that their effects are too small to explain the observed changes. Fundamental considerations aside, the sensitivity, reproducibility and technical simplicity of the technique recommend its use for in-flight assessments of muscles during orbital or interplanetary missions. (paper)

  9. Renormalization Group Evolution of the Standard Model Dimension Six Operators III: Gauge Coupling Dependence and Phenomenology

    CERN Document Server

    Alonso, Rodrigo; Manohar, Aneesh V; Trott, Michael

    2014-01-01

    We calculate the gauge terms of the one-loop anomalous dimension matrix for the dimension-six operators of the Standard Model effective field theory (SM EFT). Combining these results with our previous results for the $\\lambda$ and Yukawa coupling terms completes the calculation of the one-loop anomalous dimension matrix for the dimension-six operators. There are 1350 $CP$-even and $1149$ $CP$-odd parameters in the dimension-six Lagrangian for 3 generations, and our results give the entire $2499 \\times 2499$ anomalous dimension matrix. We discuss how the renormalization of the dimension-six operators, and the additional renormalization of the dimension $d \\le 4$ terms of the SM Lagrangian due to dimension-six operators, lays the groundwork for future precision studies of the SM EFT aimed at constraining the effects of new physics through precision measurements at the electroweak scale. As some sample applications, we discuss some aspects of the full RGE improved result for essential processes such as $gg \\to h...

  10. Functional-derivative study of the Hubbard model. III. Fully renormalized Green's function

    International Nuclear Information System (INIS)

    Arai, T.; Cohen, M.H.

    1980-01-01

    The functional-derivative method of calculating the Green's function developed earlier for the Hubbard model is generalized and used to obtain a fully renormalized solution. Higher-order functional derivatives operating on the basic Green's functions, G and GAMMA, are all evaluated explicitly, thus making the solution applicable to the narrow-band region as well as the wide-band region. Correction terms Phi generated from functional derivatives of equal-time Green's functions of the type delta/sup n/ /deltaepsilon/sup n/, etc., with n > or = 2. It is found that the Phi's are, in fact, renormalization factors involved in the self-energy Σ and that the structure of the Phi's resembles that of Σ and contains the same renormalization factors Phi. The renormalization factors Phi are shown to satisfy a set of equations and can be evaluated self-consistently. In the presence of the Phi's, all difficulties found in the previous results (papers I and II) are removed, and the energy spectrum ω can now be evaluated for all occupations n. The Schwinger relation is the only basic relation used in generating this fully self-consistent Green's function, and the Baym-Kadanoff continuity condition is automatically satisfied

  11. Synthesis and stability test of radiogadolinium(III-DOTA-PAMAM G3.0-trastuzumab as SPECT-MRI molecular imaging agent for diagnosis of HER-2 positive breast cancer

    Directory of Open Access Journals (Sweden)

    Hardiani Rahmania

    2015-01-01

    Full Text Available Nonivasive diagnosis of cancer can be provided by molecular imaging using hybrid modality to obtain better sensitivity, specificity and depiction localization of the disease. In this study, we developed a new molecular imaging agent, radiogadolinium(III-DOTA-PAMAM G3.0-trastuzumab in the form of 147Gd-DOTA-PAMAM G3.0-trastuzumab, that can be both target-specific radiopharmaceutical in SPECT as well as targeted contrast agent in MRI for the purpose of diagnosis of HER-2 positive breast cancer. 147Gd radionuclide emits γ-rays that can be used in SPECT modality, but because of technical constraint, 147Gd radionuclide was simulated by its radioisotope, 153Gd. Gd-DOTA complex has also been known as good MRI contrast agent. PAMAM G3.0 is useful to concentrate Gd-DOTA compelexes in large quantities, thus minimizing the number of trastuzumab molecules used. Trastuzumab is human monoclonal antibody that can spesifically interact with HER-2. Synthesis of radiogadolinium(III-DOTA-PAMAM G3.0-trastuzumab was initiated by conjugating DOTA NHS ester ligand with PAMAM G3.0 dendrimer. The DOTA-PAMAM G3.0 produced was conjugated to trastuzumab molecule and labeled with 153Gd. Characterization DOTA-PAMAM G3.0-trastuzumab immunoconjugate was performed using HPLC system equipped with SEC. The formation of immunoconjugate was indicated by the shorter retention time (6.82 min compared to that of trastuzumab (7.06 min. Radiochemical purity of radiogadolinium(III-DOTA-PAMAM G3.0-trastuzumab was >99% after purification process by PD-10 desalting column. Radiogadolinium(III-DOTA-PAMAM G3.0-trastuzumab compound was stable at room temperature and at 2–8 0C as indicated by its radiochemical purity 97.6 ± 0.5%–99.1 ± 0.5% after 144 h storage.

  12. Pharmaceutical supply chain models: A synthesis from a systems view of operations research

    Directory of Open Access Journals (Sweden)

    Ettore Settanni

    Full Text Available This research evaluates reconfiguration opportunities in Pharmaceutical Supply Chains (PSC resulting from technology interventions in manufacturing, and new, more patient-centric delivery models. A critical synthesis of the academic and practice literature is used to identify, conceptualise, analyse and categorise PSC models. From a theoretical perspective, a systems view of operations research is adopted to provide insights on a broader range of OR activities, from conceptual to mathematical modelling and model solving, up to implementation.The research demonstrates that: 1 current definitions of the PSC are largely production-centric and fail to capture patient consumption, and hence healthcare outcomes; 2 most PSC mathematical models lack adequate conceptualisation of the structure and behaviour of the supply chain, and the boundary conditions that need to be considered for a given problem; 3 models do not adequately specify current unit operations or future production technology options, and are therefore unable to address the critical questions around alternative product or process technologies; 4 economic evaluations are limited to direct costing, rather than systemic approaches such as supply chain costing and total cost of ownership.While current models of the PSC may help with the optimisation of specific unit operations, their theoretical benefits could be offset by the dynamics of complex upstream (supply and downstream (distribution and healthcare delivery systems. To overcome these limitations, this research provides initial directions towards an integrated systems approach to PSC modelling. This perspective involves problem conceptualisation and boundary definition; design, formulation and solution of mathematical models, through to practical implementation of identified solutions. For both academics and practitioners, research findings suggest a systems approach to PSC modelling can provide improved conceptualisation and

  13. Practical routes to (SiH₃)₃P: applications in group IV semiconductor activation and in group III-V molecular synthesis.

    Science.gov (United States)

    Tice, Jesse B; Chizmeshya, A V G; Tolle, J; D' Costa, V R; Menendez, J; Kouvetakis, J

    2010-05-21

    The (SiH₃)₃P hydride is introduced as a practical source for n-doping of group IV semiconductors and as a highly-reactive delivery agent of -(SiH₃)₂P functionalities in exploratory synthesis. In contrast to earlier methods, the compound is produced here in high purity quantitative yields via a new single-step method based on reactions of SiH₃Br and (Me₃Sn)₃P, circumventing the need for toxic and unstable starting materials. As an initial demonstration of its utility we synthesized monosubstituted Me₂M-P(SiH₃)₂ (M = Al, Ga, In) derivatives of Me₃M containing the (SiH₃)₂P ligand for the first time, in analogy to the known Me₂M-P(SiMe₃)₂ counterparts. A dimeric structure of Me₂M-P(SiH₃)₂ is proposed on the basis of spectroscopic characterizations and quantum chemical simulations. Next, in the context of materials synthesis, the (SiH₃)₃P compound was used to dope germanium for the first time by building a prototype p(++)Si(100)/i-Ge/n-Ge photodiode structure. The resultant n-type Ge layers contained active carrier concentrations of 3-4 × 10¹⁹ atoms cm⁻³ as determined by spectroscopic ellipsometry and confirmed by SIMS. Strain analysis using high resolution XRD yielded a Si content of 4 × 10²⁰ atoms cm⁻³ in agreement with SIMS and within the range expected for incorporating Si₃P type units into the diamond cubic Ge matrix. Extensive characterizations for structure, morphology and crystallinity indicate that the Si co-dopant plays essentially a passive role and does not compromise the device quality of the host material nor does it fundamentally alter its optical properties.

  14. Probing evolutionary population synthesis models in the near infrared with early-type galaxies

    Science.gov (United States)

    Dahmer-Hahn, Luis Gabriel; Riffel, Rogério; Rodríguez-Ardila, Alberto; Martins, Lucimara P.; Kehrig, Carolina; Heckman, Timothy M.; Pastoriza, Miriani G.; Dametto, Natacha Z.

    2018-06-01

    We performed a near-infrared (NIR; ˜1.0 -2.4 μm) stellar population study in a sample of early-type galaxies. The synthesis was performed using five different evolutionary population synthesis libraries of models. Our main results can be summarized as follows: low-spectral-resolution libraries are not able to produce reliable results when applied to the NIR alone, with each library finding a different dominant population. The two newest higher resolution models, on the other hand, perform considerably better, finding consistent results to each other and to literature values. We also found that optical results are consistent with each other even for lower resolution models. We also compared optical and NIR results and found out that lower resolution models tend to disagree in the optical and in the NIR, with higher fraction of young populations in the NIR and dust extinction ˜1 mag higher than optical values. For higher resolution models, optical and NIR results tend to agree much better, suggesting that a higher spectral resolution is fundamental to improve the quality of the results.

  15. Sound Synthesis of the Harpsichord Using a Computationally Efficient Physical Model

    Directory of Open Access Journals (Sweden)

    Knif Jonte

    2004-01-01

    Full Text Available A sound synthesis algorithm for the harpsichord has been developed by applying the principles of digital waveguide modeling. A modification to the loss filter of the string model is introduced that allows more flexible control of decay rates of partials than is possible with a one-pole digital filter, which is a usual choice for the loss filter. A version of the commuted waveguide synthesis approach is used, where each tone is generated with a parallel combination of the string model and a second-order resonator that are excited with a common excitation signal. The second-order resonator, previously proposed for this purpose, approximately simulates the beating effect appearing in many harpsichord tones. The characteristic key-release thump terminating harpsichord tones is reproduced by triggering a sample that has been extracted from a recording. A digital filter model for the soundboard has been designed based on recorded bridge impulse responses of the harpsichord. The output of the string models is injected in the soundboard filter that imitates the reverberant nature of the soundbox and, particularly, the ringing of the short parts of the strings behind the bridge.

  16. Sound Synthesis of the Harpsichord Using a Computationally Efficient Physical Model

    Science.gov (United States)

    Välimäki, Vesa; Penttinen, Henri; Knif, Jonte; Laurson, Mikael; Erkut, Cumhur

    2004-12-01

    A sound synthesis algorithm for the harpsichord has been developed by applying the principles of digital waveguide modeling. A modification to the loss filter of the string model is introduced that allows more flexible control of decay rates of partials than is possible with a one-pole digital filter, which is a usual choice for the loss filter. A version of the commuted waveguide synthesis approach is used, where each tone is generated with a parallel combination of the string model and a second-order resonator that are excited with a common excitation signal. The second-order resonator, previously proposed for this purpose, approximately simulates the beating effect appearing in many harpsichord tones. The characteristic key-release thump terminating harpsichord tones is reproduced by triggering a sample that has been extracted from a recording. A digital filter model for the soundboard has been designed based on recorded bridge impulse responses of the harpsichord. The output of the string models is injected in the soundboard filter that imitates the reverberant nature of the soundbox and, particularly, the ringing of the short parts of the strings behind the bridge.

  17. Synthesis and Characterization of Lanthanide(III Nitrate Complexes with Terdentate ONO Donor Hydrazone Derived from 2-Benzimidazolyl Mercaptoaceto Hydrazide and o-Hydroxy Aromatic Aldehyde

    Directory of Open Access Journals (Sweden)

    Vinayak M. Naik

    2011-01-01

    Full Text Available A few eight coordinated complexes of lanthanide(III nitrate with 2-benzimidazolyl mercaptoaceto hydrazone ligand (LH2 with the general formula [Ln(LH2NO2]H2O (where Ln = La, Pr, Nd, Sm and Gd have been synthesized and characterized by elemental analysis, magnetic susceptibility, molar conductance, UV-Visible, IR and 1H NMR spectral studies. The experimental data sustain stoichiometry of 1:2 (metal/ligand for the complexes. The spectral data shows that the ligand reacts in keto form and behaves as monobasic terdentate in nature. The nitrate appears to coordinate in the bidentate fashion to the metal ion. The thermal stabilities of the complexes have been studied by TGA and their kinetic parameters were calculated using Coats-Redfern and MKN methods. The antimicrobial activity studies have been under taken and results are discussed.

  18. Synthesis, characterization and decomposition studies of tris(N,N-dibenzyldithiocarbamato)indium(III): chemical spray deposition of polycrystalline CuInS2 on copper films

    International Nuclear Information System (INIS)

    Hehemann, David G.; Lau, J. Eva; Harris, Jerry D.; Hoops, Michael D.; Duffy, Norman V.; Fanwick, Philip E.; Khan, Osman; Jin, Michael H.-C.; Hepp, Aloysius F.

    2005-01-01

    Tris(bis(phenylmethyl)carbamodithioato-S,S'), commonly referred to as tris(N,N-dibenzyldithiocarbamato)indium(III), In(S 2 CNBz 2 ) 3 , was synthesized and characterized by single crystal X-ray crystallography. The compound crystallizes in the triclinic space group P1-bar with two molecules per unit cell. The material was further characterized using a novel analytical system employing the combined powers of thermogravimetric analysis, gas chromatography/mass spectrometry, and Fourier transform infrared (FT-IR) spectroscopy to investigate its potential use as a precursor for the chemical vapor deposition (CVD) of thin film materials for photovoltaic applications. Upon heating, the material thermally decomposes to release CS 2 and benzyl moieties in to the gas phase, resulting in bulk In 2 S 3 . Preliminary spray CVD experiments indicate that In(S 2 CNBz 2 ) 3 decomposed on a Cu substrate reacts to produce stoichiometric CuInS 2 films

  19. Synthesis, spectral and quantum chemical studies on NO-chelating sulfamonomethoxine-cyclophosph(V)azane and its Er(III) complex.

    Science.gov (United States)

    Alaghaz, Abdel-Nasser M A; Ammar, Reda A A; Koehler, Gottfried; Wolschann, Karl Peter; El-Gogary, Tarek M

    2014-07-15

    Computational studies have been carried out at the DFT-B3LYP/6-31G(d) level of theory on the structural and spectroscopic properties of novel ethane-1,2-diol-dichlorocyclophosph(V)azane of sulfamonomethoxine (L), and its binuclear Er(III) complex. Different tautomers of the ligand were optimized at the ab initio DFT level. Keto-form structure is about 15.8 kcal/mol more stable than the enol form (taking zpe correction into account). Simulated IR frequencies were scaled and compared with that experimentally measured. TD-DFT method was used to compute the UV-VIS spectra which show good agreement with measured electronic spectra. The structures of the novel isolated products are proposed based on elemental analyses, IR, UV-VIS, (1)H NMR, (31)P NMR, SEM, XRD spectra, effective magnetic susceptibility measurements and thermogravimetric analysis (TGA). Copyright © 2014 Elsevier B.V. All rights reserved.

  20. mer-Triammine trifluorido vanadium(III), mer-[VF{sub 3}(NH{sub 3}){sub 3}]. Synthesis and crystal structure

    Energy Technology Data Exchange (ETDEWEB)

    Woidy, Patrick [Technische Univ. Muenchen, Garching (Germany). Zentrale Technisch-Wissenschaftliche Betriebseinheit Radiochemie Muenchen RCM; Kraus, Florian [Marburg Univ. (Germany). Anorganische und Fluorchemie

    2015-07-01

    Vanadium trifluoride reacts with dry liquid ammonia under the formation of lilac plate-shaped crystals of mer-triammine trifluorido vanadium(III) (1), mer-[VF{sub 3}(NH{sub 3}){sub 3}]. Single-crystal X-ray analysis was carried out at low temperature to elucidate the structure. The compound crystallizes in the monoclinic space group P2{sup 1}/c with a = 5.7284(4), b = 9.2033(5), c = 10.5271(6) Aa, beta = 91.795(6)°, and V = 554.72(6) Aa{sup 3} at 123 K with Z = 4. The discrete [VF{sub 3}(NH{sub 3}){sub 3}] molecules are interconnected by hydrogen bonds.