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Sample records for monoclinic crystal system

  1. Monoclinic mixed crystals of halogenomethanes CBr4-nCln (n = 0, ..., 4)

    International Nuclear Information System (INIS)

    Negrier, Philippe; Tamarit, Josep Ll.; Barrio, Maria; Pardo, Luis C.; Mondieig, Denise

    2007-01-01

    On the basis of the isostructural relationship between the low-temperature monoclinic (C2/c, Z = 32) phases of the halogenomethane CBr 4-n Cl n (n = 0, ..., 4), a set of mixed crystals has been analysed by means of high-resolution X-ray powder diffraction. It is shown that the monoclinic structure of pure and mixed crystals does not depend of the particularities of the dipolar (or dipole induced) interactions of the pure compound, neither on the composition of the mixed crystal, but on the relative content of the halogen atoms which controls the size of the molecule or the average molecule for the case of mixed crystals

  2. Effects of monoclinic symmetry on the properties of biaxial liquid crystals

    Science.gov (United States)

    Solodkov, Nikita V.; Nagaraj, Mamatha; Jones, J. Cliff

    2018-04-01

    Tilted smectic liquid crystal phases such as the smectic-C phase seen in calamitic liquid crystals are usually treated using the assumption of biaxial orthorhombic symmetry. However, the smectic-C phase has monoclinic symmetry, thereby allowing disassociation of the principal optic and dielectric axes based on symmetry and invariance principles. This is demonstrated here by comparing optical and dielectric measurements for two materials with highly first-order direct transitions from nematic to smectic-C phases. The results show a high difference between the orientations of the principal axes sets, which is interpreted as the existence of two distinct cone angles for optical and dielectric frequencies. Both materials exhibit an increasing degree of monoclinic behavior with decreasing temperature. Due to fast switching speeds, ferroelectric smectic-C* materials are important for fast modulators and LCoS devices, where the dielectric biaxiality influences device operation.

  3. Crystallite size effect on the monoclinic deformation of the bcc crystal structure of chromium

    Science.gov (United States)

    Przeniosło, R.; Fabrykiewicz, P.; Sosnowska, I.; Wardecki, D.; Sławiński, W. A.; Playford, H. Y.; Hempelmann, R.; Bukowski, M.

    2018-02-01

    The modulated spin density wave magnetic orderings observed in chromium suggests that the crystal structure of chromium cannot be described by the cubic space group Im 3 bar m. Our experimental studies of polycrystalline and nanocrystalline chromium by synchrotron radiation (SR) and neutron powder diffraction show a hkl-dependent Bragg peak broadening which can be interpreted by the low-symmetry monoclinic space group P21 / n instead of the high symmetry cubic space group Im 3 bar m. The monoclinic angle is βm = 90.05(1)° and 90.29(1)° for polycrystalline Cr and nanocrystalline Cr, respectively. The relative monoclinic distortion observed in chromium is 5 times larger than those reported for several oxides: BiFeO3, α-Fe2O3, Cr2O3 and calcite. The symmetry of the magnetic transverse spin density wave (TSDW) and the longitudinal spin density wave (LSDW) observed in Cr are described by using the superspace groups P21 / n(0 β 0) 00 and P 21‧ /n‧(0 β 0) 00, respectively. These superspace groups describe both the magnetic modulations and the atomic position modulations reported in the literature. The monoclinic symmetry of chromium is a robust effect which is observed in the paramagnetic as well as in the TSDW and LSDW phases.

  4. Temperature-dependent index of refraction of monoclinic Ga2O3 single crystal.

    Science.gov (United States)

    Bhaumik, Indranil; Bhatt, R; Ganesamoorthy, S; Saxena, A; Karnal, A K; Gupta, P K; Sinha, A K; Deb, S K

    2011-11-01

    We present temperature-dependent refractive index along crystallographic b[010] and a direction perpendicular to (100)-plane for monoclinic phase (β) Ga(2)O(3) single crystal grown by the optical floating zone technique. The experimental results are consistent with the theoretical result of Litimein et al.1. Also, the Sellmeier equation for wavelengths in the range of 0.4-1.55 μm is formulated at different temperatures in the range of 30-175 °C. The thermal coefficient of refractive index in the above specified range is ~10(-5)/°C. © 2011 Optical Society of America

  5. Crystal structure of a new monoclinic polymorph of N-(4-methylphenyl-3-nitropyridin-2-amine

    Directory of Open Access Journals (Sweden)

    Aina Mardia Akhmad Aznan

    2014-08-01

    Full Text Available The title compound, C12H11N3O2, is a second monoclinic polymorph (P21, with Z′ = 4 of the previously reported monoclinic (P21/c, with Z′ = 2 form [Akhmad Aznan et al. (2010. Acta Cryst. E66, o2400]. Four independent molecules comprise the asymmetric unit, which have the common features of a syn disposition of the pyridine N atom and the toluene ring, and an intramolecular amine–nitro N—H...O hydrogen bond. The differences between molecules relate to the dihedral angles between the rings which range from 2.92 (19 to 26.24 (19°. The geometry-optimized structure [B3LYP level of theory and 6–311 g+(d,p basis set] has the same features except that the entire molecule is planar. In the crystal, the three-dimensional architecture is consolidated by a combination of C—H...O, C—H...π, nitro-N—O...π and π–π interactions [inter-centroid distances = 3.649 (2–3.916 (2 Å].

  6. Anisotropy of laser emission in monoclinic, disordered crystal Nd:LYSO.

    Science.gov (United States)

    Zhao, Yongguang; Zhuang, Shidong; Xu, Xiaodong; Xu, Jun; Yu, Haohai; Wang, Zhengping; Xu, Xinguang

    2014-02-10

    Multi-wavelength emissions have been demonstrated in many disordered laser crystals. Improving the emission controllability is crucial for their practical applications. However, it is difficult because the closely adjacent laser components cannot be effectively adjusted by the traditional resonator design. In this paper, the anisotropy of laser emission in a monoclinic, disordered crystal Nd:LuYSiO(5) (Nd:LYSO) is reported for the first time. By selecting crystal orientation, high power laser emission with different wavelengths and polarizations were obtained. For X-cut sample, 1076 nm single-wavelength laser output reached 7.56 W, which will be a useful light source for detecting carbonyl-hemoglobin and nitrite after frequency doubling. For Y- and Z-cut samples, 1076, 1079 nm dual-wavelength laser output reached 10.3 W and 7.61 W, with parallel and orthogonal polarizations, respectively, which are convenient to be used as the generation sources of 0.78 THz wave by type-I or type-II difference frequency. The output characteristic is well explained by a theoretical analysis on the stimulated emission cross-section. The present work reveals that the intrinsic anisotropy in disordered laser crystal can be utilized to elevate the emission controllability. Accordantly, the material's application scopes can be extended.

  7. Piezo-optic and elasto-optic properties of monoclinic triglycine sulfate crystals.

    Science.gov (United States)

    Mytsyk, Bogdan; Demyanyshyn, Natalya; Erba, Alessandro; Shut, Viktor; Mozzharov, Sergey; Kost, Yaroslav; Mys, Oksana; Vlokh, Rostyslav

    2017-12-01

    For the first time, to the best of our knowledge, we have experimentally determined all of the components of the piezo-optic tensor for monoclinic crystals. This has been implemented on a specific example of triglycine sulfate crystals. Based on the results obtained, the complete elasto-optic tensor has been calculated. Acousto-optic figures of merit (AOFMs) have been estimated for the case of acousto-optic interaction occurring in the principal planes of the optical indicatrix ellipsoid and for geometries in which the highest elasto-optic coefficients are involved as effective parameters. It has been found that the highest AOFM value is equal to 6.8×10 -15   s 3 /kg for the case of isotropic acousto-optic interaction with quasi-longitudinal acoustic waves in the principal planes. This AOFM is higher than the corresponding values typical for canonic acousto-optic materials, which are transparent in the deep ultraviolet spectral range.

  8. Europium doping in monoclinic KYb(WO{sub 4}){sub 2} crystal

    Energy Technology Data Exchange (ETDEWEB)

    Loiko, P.A. [Física i Cristallografia de Materials i Nanomaterials (FiCMA-FiCNA), Universitat Rovira i Virgili (URV), Campus Sescelades, c/ Marcellí Domingo, s/n., Tarragona, Spain E-43007 (Spain); Center for Optical Materials and Technologies (COMT), Belarusian National Technical University, 65/17 Nezavisimosti Ave., Minsk 220013 (Belarus); Vilejshikova, E.V. [Center for Optical Materials and Technologies (COMT), Belarusian National Technical University, 65/17 Nezavisimosti Ave., Minsk 220013 (Belarus); Mateos, X., E-mail: xavier.mateos@urv.cat [Física i Cristallografia de Materials i Nanomaterials (FiCMA-FiCNA), Universitat Rovira i Virgili (URV), Campus Sescelades, c/ Marcellí Domingo, s/n., Tarragona, Spain E-43007 (Spain); Serres, J.M. [Física i Cristallografia de Materials i Nanomaterials (FiCMA-FiCNA), Universitat Rovira i Virgili (URV), Campus Sescelades, c/ Marcellí Domingo, s/n., Tarragona, Spain E-43007 (Spain); Dunina, E.B.; Kornienko, A.A. [Vitebsk State Technological University, 72 Moskovskaya Ave., Vitebsk 210035 (Belarus); Yumashev, K.V. [Center for Optical Materials and Technologies (COMT), Belarusian National Technical University, 65/17 Nezavisimosti Ave., Minsk 220013 (Belarus); Aguiló, M.; Díaz, F. [Física i Cristallografia de Materials i Nanomaterials (FiCMA-FiCNA), Universitat Rovira i Virgili (URV), Campus Sescelades, c/ Marcellí Domingo, s/n., Tarragona, Spain E-43007 (Spain)

    2017-03-15

    We report on a detailed spectroscopic study of Eu{sup 3+} ions in the monoclinic KYb(WO{sub 4}){sub 2} crystal. The polarized room and low-temperature absorption spectra are measured. The maximum σ{sub abs} corresponding to the {sup 7}F{sub 1} → {sup 5}D{sub 1} transition is 1.32×10{sup –20} cm{sup 2} at 534.2 nm with a bandwidth of 0.7 nm (for E||N{sub m}). The Stark sub-levels of the excited mulitplets are determined. A Judd-Ofelt analysis is applied to the Eu{sup 3+}:KYb(WO{sub 4}){sub 2} crystal to determine the probability of spontaneous transitions, radiative lifetimes and luminescence branching ratios. Within the strong configuration interaction (SCI) approximation, the intensity parameters are Ω{sub 2}=4.757, Ω{sub 4}=2.295, Ω{sub 6}=1.644 [10{sup –20} cm{sup 2}] and Δ{sub f}=50160 cm{sup –1}. The radiative lifetime of the {sup 5}D{sub 0} state is 351 µs. The maximum stimulated-emission cross-section corresponding to the {sup 7}F{sub 1} → {sup 5}D{sub 1} transition is 1.44×10{sup –20} cm{sup 2} at 703.2 nm (for E||N{sub m}). Under UV excitation, the Eu{sup 3+}:KYb(WO{sub 4}){sub 2} crystal provides intense red photoluminescence with CIE coordinates, x=0.675, y=0.325.

  9. Characterization of monoclinic crystals in tablets by pattern-fitting procedure using X-ray powder diffraction data.

    Science.gov (United States)

    Yamamura, Shigeo; Momose, Yasunori

    2003-06-18

    The purpose of this study is to characterize the monoclinic crystals in tablets by using X-ray powder diffraction data and to evaluate the deformation feature of crystals during compression. The monoclinic crystals of acetaminophen and benzoic acid were used as the samples. The observed X-ray diffraction intensities were fitted to the analytic expression, and the fitting parameters, such as the lattice parameters, the peak-width parameters, the preferred orientation parameter and peak asymmetric parameter were optimized by a non-linear least-squares procedure. The Gauss and March distribution functions were used to correct the preferred orientation of crystallites in the tablet. The March function performed better in correcting the modification of diffraction intensity by preferred orientation of crystallites, suggesting that the crystallites in the tablets had fiber texture with axial orientation. Although a broadening of diffraction peaks was observed in acetaminophen tablets with an increase of compression pressure, little broadening was observed in the benzoic tablets. These results suggest that "acetaminophen is a material consolidating by fragmentation of crystalline particles and benzoic acid is a material consolidating by plastic deformation then occurred rearrangement of molecules during compression". A pattern-fitting procedure is the superior method for characterizing the crystalline drugs of monoclinic crystals in the tablets, as well as orthorhombic isoniazid and mannitol crystals reported in the previous paper.

  10. 13C NMR Chemical Shifts of the Triclinic and Monoclinic Crystal forms of Valinomycin

    International Nuclear Information System (INIS)

    Kameda, Tsunenori; McGeorge, Gary; Orendt, Anita M.; Grant, David M.

    2004-01-01

    Two different crystalline polymorphs of valinomycin, the triclinic and monoclinic forms, have been studied by high resolution, solid state 13 C CP-MAS NMR spectroscopy. Although the two polymorphs of the crystal are remarkably similar, there are distinct differences in the isotropic chemical shifts between the two spectra. For the triclinic form, the carbon chemical shift tensor components for the alpha carbons adjacent to oxygen in the lactic acid and hydroxyisovaleric acid residues and the ester carbonyls of the valine residue were obtained using the FIREMAT experiment. From the measured components, it was found that the behavior of the isotropic chemical shift, δ iso , for valine residue ester carbonyl carbons is predominately influenced by the intermediate component, δ 22 . Additionally it was found that the smallest shift component, δ 33 , for the L-lactic acid (L-Lac) and D-α-hydroxyisovaleric acid (D-Hyi) C α -O carbon was significantly displaced depending upon the nature of individual amino acid residues, and it is the δ 33 component that governs the behavior of δ iso in these alpha carbons

  11. Anisotropic crystal structure distortion of the monoclinic polymorph of acetaminophen at high hydrostatic pressures.

    Science.gov (United States)

    Boldyreva, E V; Shakhtshneider, T P; Vasilchenko, M A; Ahsbahs, H; Uchtmann, H

    2000-04-01

    The anisotropy of structural distortion of the monoclinic polymorph of acetaminophen induced by hydrostatic pressure up to 4.0 GPa was studied by single-crystal X-ray diffraction in a Merrill-Bassett diamond anvil cell (DAC). The space group (P2(1)/n) and the general structural pattern remained unchanged with pressure. Despite the overall decrease in the molar volume with pressure, the structure expanded in particular crystallographic directions. One of the linear cell parameters (c) passed through a minimum as the pressure increased. The intramolecular bond lengths changed only slightly with pressure, but the changes in the dihedral and torsion angles were very large. The compressibility of the intermolecular hydrogen bonds NH...O and OH...O was measured. NH...O bonds were shown to be slightly more compressible than OH...O bonds. The anisotropy of structural distortion was analysed in detail in relation to the pressure-induced changes in the molecular conformations, to the compression of the hydrogen-bond network, and to the changes in the orientation of molecules with respect to each other in the pleated sheets in the structure. Dirichlet domains were calculated in order to analyse the relative shifts of the centroids of the hydrogen-bonded cycles and of the centroids of the benzene rings with pressure.

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

    Energy Technology Data Exchange (ETDEWEB)

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

    2010-12-15

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

  13. Crystal Systems.

    Science.gov (United States)

    Schomaker, Verner; Lingafelter, E. C.

    1985-01-01

    Discusses characteristics of crystal systems, comparing (in table format) crystal systems with lattice types, number of restrictions, nature of the restrictions, and other lattices that can accidently show the same metrical symmetry. (JN)

  14. Room Temperature Monoclinic Phase in BaTiO3 Single Crystals

    Science.gov (United States)

    Denev, Sava; Kumar, Amit; Barnes, Andrew; Vlahos, Eftihia; Shepard, Gabriella; Gopalan, Venkatraman

    2010-03-01

    BaTiO3 is a well studied ferroelectric material for the last half century. It is well known to show phase transitions to tetragonal, orthorhombic and rhombohedral phases upon cooling. Yet, some old and some recent studies have argued that all these phases co-exist with a second phase with monoclinic distortion. Using optical second harmonic generation (SHG) at room temperature we directly present evidence for such monoclininc phase co-existing with tetragonal phase at room temperature. We observe domains with the expected tetragonal symmetry exhibiting 90^o and 180^o domain walls. However, at points of higher stress at the tips of the interpenetrating tetragonal domains we observe a well pronounced metastable ``staircase pattern'' with a micron-scale fine structure. Polarization studies show that this phase can be explained only by monoclinic symmetry. This phase is very sensitive to external perturbations such as temperature and fields, hence stabilizing this phase at room temperature could lead to large properties' tunability.

  15. Calculation of magnetization curves and probability distribution for monoclinic and uniaxial systems

    International Nuclear Information System (INIS)

    Sobh, Hala A.; Aly, Samy H.; Yehia, Sherif

    2013-01-01

    We present the application of a simple classical statistical mechanics-based model to selected monoclinic and hexagonal model systems. In this model, we treat the magnetization as a classical vector whose angular orientation is dictated by the laws of equilibrium classical statistical mechanics. We calculate for these anisotropic systems, the magnetization curves, energy landscapes and probability distribution for different sets of relevant parameters and magnetic fields of different strengths and directions. Our results demonstrate a correlation between the most probable orientation of the magnetization vector, the system's parameters, and the external magnetic field. -- Highlights: ► We calculate magnetization curves and probability angular distribution of the magnetization. ► The magnetization curves are consistent with probability results for the studied systems. ► Monoclinic and hexagonal systems behave differently due to their different anisotropies

  16. Crystal structure of a new monoclinic polymorph of N-(4-methyl-phen-yl)-3-nitro-pyridin-2-amine.

    Science.gov (United States)

    Aznan, Aina Mardia Akhmad; Abdullah, Zanariah; Lee, Vannajan Sanghiran; Tiekink, Edward R T

    2014-08-01

    The title compound, C12H11N3O2, is a second monoclinic polymorph (P21, with Z' = 4) of the previously reported monoclinic (P21/c, with Z' = 2) form [Akhmad Aznan et al. (2010 ▶). Acta Cryst. E66, o2400]. Four independent mol-ecules comprise the asymmetric unit, which have the common features of a syn disposition of the pyridine N atom and the toluene ring, and an intra-molecular amine-nitro N-H⋯O hydrogen bond. The differences between mol-ecules relate to the dihedral angles between the rings which range from 2.92 (19) to 26.24 (19)°. The geometry-optimized structure [B3LYP level of theory and 6-311 g+(d,p) basis set] has the same features except that the entire mol-ecule is planar. In the crystal, the three-dimensional architecture is consolidated by a combination of C-H⋯O, C-H⋯π, nitro-N-O⋯π and π-π inter-actions [inter-centroid distances = 3.649 (2)-3.916 (2) Å].

  17. Monoclinic Paracetamol vs. Paracetamol-4,4′-Bipyridine Co-Crystal; What Is the Difference? A Charge Density Study

    Directory of Open Access Journals (Sweden)

    Jonathan J. Du

    2018-01-01

    Full Text Available Paracetamol (PCM has two well-documented polymorphic forms at room temperature; monoclinic Form I is more stable than the other orthorhombic Form II. Form II exhibits improved tabletting properties compared to Form I due to low shearing forces; however, difficulties in its manufacture have limited its use in industrial manufacture. Previous studies have found that the introduction of a co-former to form co-crystals would allow the PCM molecule to exist in a conformation similar to that of the orthorhombic form while being more stable at room temperature. Experimental charge density analysis of the paracetamol-4,4′-bipyridine (PCM-44BP co-crystal system, and its constituent molecules, has been carried out to examine the forces that drive the formation and stabilisation of the co-crystal, while allowing PCM to maintain a packing motif similar to that found in Form II. It is hoped studies on this well-known compound will help apply the knowledge gained to other drug molecules that are less successful. The PCM molecules in the co-crystal were found to exhibit similar packing motifs to that found in Form I, however, intercalation of the 44BP molecule between the PCM layers resulted in a shallower angle between molecular planes, which could result in the required lateral shear. Topological analysis identified more weak interactions in the co-crystal compared to the individual molecules, thus allowing for greater stability as evidenced by the lattice energies. Weak interactions in the PCM-44BP co-crystal were found to range in strength from 4.08–84.33 kJ mol−1, and this variety allowed the PCM-44BP planes to be held together, while a weak π–π interaction (15.14 kJ mol−1 allowed lateral shear to occur, thus mimicking the planes found in Form II PCM and offering the possibility of improved tabletting properties. A comparison of integrated atomic charges between partitions of the PCM molecules in the single and co-crystal found that the

  18. Predicting suitable optoelectronic properties of monoclinic VON semiconductor crystals for photovoltaics using accurate first-principles computations

    KAUST Repository

    Harb, Moussab

    2015-01-01

    Using accurate first-principles quantum calculations based on DFT (including the perturbation theory DFPT) with the range-separated hybrid HSE06 exchange-correlation functional, we predict essential fundamental properties (such as bandgap, optical absorption coefficient, dielectric constant, charge carrier effective masses and exciton binding energy) of two stable monoclinic vanadium oxynitride (VON) semiconductor crystals for solar energy conversion applications. In addition to the predicted band gaps in the optimal range for making single-junction solar cells, both polymorphs exhibit relatively high absorption efficiencies in the visible range, high dielectric constants, high charge carrier mobilities and much lower exciton binding energies than the thermal energy at room temperature. Moreover, their optical absorption, dielectric and exciton dissociation properties are found to be better than those obtained for semiconductors frequently utilized in photovoltaic devices like Si, CdTe and GaAs. These novel results offer a great opportunity for this stoichiometric VON material to be properly synthesized and considered as a new good candidate for photovoltaic applications.

  19. Predicting suitable optoelectronic properties of monoclinic VON semiconductor crystals for photovoltaics using accurate first-principles computations

    KAUST Repository

    Harb, Moussab

    2015-08-26

    Using accurate first-principles quantum calculations based on DFT (including the perturbation theory DFPT) with the range-separated hybrid HSE06 exchange-correlation functional, we predict essential fundamental properties (such as bandgap, optical absorption coefficient, dielectric constant, charge carrier effective masses and exciton binding energy) of two stable monoclinic vanadium oxynitride (VON) semiconductor crystals for solar energy conversion applications. In addition to the predicted band gaps in the optimal range for making single-junction solar cells, both polymorphs exhibit relatively high absorption efficiencies in the visible range, high dielectric constants, high charge carrier mobilities and much lower exciton binding energies than the thermal energy at room temperature. Moreover, their optical absorption, dielectric and exciton dissociation properties are found to be better than those obtained for semiconductors frequently utilized in photovoltaic devices like Si, CdTe and GaAs. These novel results offer a great opportunity for this stoichiometric VON material to be properly synthesized and considered as a new good candidate for photovoltaic applications.

  20. Electron effective mass in Sn-doped monoclinic single crystal β-gallium oxide determined by mid-infrared optical Hall effect

    Science.gov (United States)

    Knight, Sean; Mock, Alyssa; Korlacki, Rafał; Darakchieva, Vanya; Monemar, Bo; Kumagai, Yoshinao; Goto, Ken; Higashiwaki, Masataka; Schubert, Mathias

    2018-01-01

    The isotropic average conduction band minimum electron effective mass in Sn-doped monoclinic single crystal β-Ga2O3 is experimentally determined by the mid-infrared optical Hall effect to be (0.284 ± 0.013)m0 combining investigations on (010) and ( 2 ¯01 ) surface cuts. This result falls within the broad range of values predicted by theoretical calculations for undoped β-Ga2O3. The result is also comparable to recent density functional calculations using the Gaussian-attenuation-Perdew-Burke-Ernzerhof hybrid density functional, which predict an average effective mass of 0.267m0. Within our uncertainty limits, we detect no anisotropy for the electron effective mass, which is consistent with most previous theoretical calculations. We discuss upper limits for possible anisotropy of the electron effective mass parameter from our experimental uncertainty limits, and we compare our findings with recent theoretical results.

  1. Purification, crystallization and preliminary X-ray diffraction studies of parakeet (Psittacula krameri) haemoglobin

    OpenAIRE

    Jaimohan, S. M.; Naresh, M. D.; Arumugam, V.; Mandal, A. B.

    2009-01-01

    Parakeet (Psittacula krameri) haemoglobin has been purified and crystallized under low salt buffered conditions. Preliminary analysis of the crystal that belonged to monoclinic system (C2) is reported.

  2. A Process for Modelling Diffuse Scattering from Disordered Molecular Crystals, Illustrated by Application to Monoclinic 9-Chloro-10-methylanthracene

    Directory of Open Access Journals (Sweden)

    D. J. Goossens

    2015-01-01

    Full Text Available Diffuse scattering from a crystal contains valuable information about the two-body correlations (related to the nanoscale order in the material. Despite years of development, the detailed analysis of single crystal diffuse scattering (SCDS has yet to become part of the everyday toolbox of the structural scientist. Recent decades have seen the pair distribution function approach to diffuse scattering (in fact, total scattering from powders become a relatively routine tool. However, analysing the detailed, complex, and often highly anisotropic three-dimensional distribution of SCDS remains valuable yet rare because there is no routine method for undertaking the analysis. At present, analysis requires significant investment of time to develop specialist expertise, which means that the analysis of diffuse scattering, which has much to offer, is not incorporated thorough studies of many compounds even though it has the potential to be a very useful adjunct to existing techniques. This article endeavours to outline in some detail how the diffuse scattering from a molecular crystal can be modelled relatively quickly and largely using existing software tools. It is hoped this will provide a template for other studies. To enable this, the entire simulation is included as deposited material.

  3. A monoclinic polymorph of theophylline

    Directory of Open Access Journals (Sweden)

    Shuo Zhang

    2011-12-01

    Full Text Available A monoclinic polymorph of theophylline, C7H8N4O2, has been obtained from a chloroform/methanol mixture by evaporation under ambient conditions. The new polymorph crystallizes with two molecules in the asymmetric unit. The structure features intermolecular N—H...O hydrogen bonds, resulting in the formation of dimers between two crystallographically different molecules; each molecule acts as both donor and acceptor.

  4. Comparative studies of monoclinic and orthorhombic WO3 films used for hydrogen sensor fabrication on SiC crystal

    International Nuclear Information System (INIS)

    Zuev, V V; Romanov, R I; Fominski, V Y; Grigoriev, S N; Volosova, M A; Demin, M V

    2016-01-01

    Amorphous WO x films were prepared on the SiC crystal by using two different methods, namely, reactive pulsed laser deposition (RPLD) and reactive deposition by ion sputtering (RDIS). After deposition, the WO x films were annealed in an air. The RISD film possessed a m-WO 3 structure and consisted of closely packed microcrystals. Localized swelling of the films and micro-hills growth did not destroy dense crystal packing. RPLD film had layered β-WO 3 structure with relatively smooth surface. Smoothness of the films were destroyed by localized swelling and the micro-openings formation was observed. Comparative study of m-WO 3 /SiC, Pt/m-WO 3 /SiC, and P-WO 3 /SiC samples shows that structural characteristics of the WO 3 films strongly influence on the voltage/current response as well as on the rate of current growth during H 2 detection at elevated temperatures. (paper)

  5. Monoclinic MB phase and phase instability in [110] field cooled Pb(Zn1/3Nb2/3)O3-4.5%PbTiO3 single crystals

    Science.gov (United States)

    Yao, Jianjun; Cao, Hu; Ge, Wenwei; Li, Jiefang; Viehland, D.

    2009-08-01

    We report the finding of a monoclinic MB phase in Pb(Zn1/3Nb2/3)O3-4.5%PbTiO3 single crystals. High precision x-ray diffraction investigations of [110] field cooled crystals have shown a transformation sequence of cubic(C)→tetragonal(T)→orthorhombic(O)→monoclinic(MB), which is different from that previously reported [A.-E. Renault et al., J. Appl. Phys. 97, 044105 (2005)]. Beginning in the zero-field-cooled condition at 383 K, a rhombohedral (R)→MB→O sequence was observed with increasing field. Coexisting MB and O phases were then found upon removal of field, which fully transformed to MB on cooling to room temperature.

  6. Evidence for monoclinic distortion in the ground state phase of underdoped La_1_._9_5Sr_0_._0_5CuO_4: A single crystal neutron diffraction study

    International Nuclear Information System (INIS)

    Singh, Anar; Schefer, Jürg; Frontzek, Matthias; Sura, Ravi; Conder, Kazimierz; Sibille, Romain F.; Ceretti, Monica; Paulus, Werner

    2016-01-01

    The existing controversy about the symmetry of the crystal structure of the ground state of the critical doped La_1_._9_5Sr_0_._0_5CuO_4 has been resolved by analyzing the single crystal neutron diffraction data collected between 5 and 730 K. We observed small but significant intensities for “forbidden” reflections given by extinction rules of the orthorhombic Bmab space group at low temperatures. A careful investigation of neutron diffraction data reveals that the crystal structure of La_1_._9_5Sr_0_._0_5CuO_4 at 5 K is monoclinic with B2/m (2/m 1 1) space group. The monoclinic structure emerges from the orthorhombic structure in a continuous way; however, the structure is stable below ∼120 K which agrees with other observed phenomena. Our results on symmetry changes are crucial for the interpretation of physical properties also in other high temperature superconductors with similar structures.

  7. Temperature dependence of the dielectric tensor of monoclinic Ga2O3 single crystals in the spectral range 1.0-8.5 eV

    Science.gov (United States)

    Sturm, C.; Schmidt-Grund, R.; Zviagin, V.; Grundmann, M.

    2017-08-01

    The full dielectric tensor of monoclinic Ga2O3 (β-phase) was determined by generalized spectroscopic ellipsometry in the spectral range from 1.0 eV up to 8.5 eV and temperatures in the range from 10 K up to 300 K. By using the oriented dipole approach, the energies and broadenings of the excitonic transitions are determined as a function of the temperature, and the exciton-phonon coupling properties are deduced.

  8. Fluency over the monoclinic zirconia indentation

    International Nuclear Information System (INIS)

    Pereira, A.S.; Jornada, J.A.H. da

    1992-01-01

    It was investigated the environment and the time dependence of the Vickers microhardness of monoclinic zirconia single-crystals. The samples were kept at room temperature and the identifications were performed for different environments (air, toluene and water). An indentation creep process was observed for the samples indented is moist media, indicating for a water activated plastic relaxation mechanism. The possible influence of such effect in the fatigue and phase transformations mechanisms of zirconia based ceramics is discussed. (author)

  9. Dielectric tensor of monoclinic Ga2O3 single crystals in the spectral range 0.5–8.5 eV

    Directory of Open Access Journals (Sweden)

    C. Sturm

    2015-10-01

    Full Text Available The dielectric tensor of Ga2O3 in the monoclinic (β phase was determined by generalized spectroscopic ellipsometry in a wide spectral range from 0.5 eV to 8.5 eV as well as by density functional theory calculations combined with many-body perturbation theory including quasiparticle and excitonic effects. The dielectric tensors obtained by both methods are in excellent agreement with each other and the observed transitions in the dielectric function are assigned to the corresponding valence bands. It is shown that the off-diagonal element of the dielectric tensor reaches values up to |εxz| ≈ 0.30 and cannot be neglected. Even in the transparent spectral range where it is quite small (|εxz| < 0.02 it causes a rotation of the dielectric axes around the symmetry axis of up to 20°.

  10. In pursuit of the rhabdophane crystal structure: from the hydrated monoclinic LnPO{sub 4}.0.667H{sub 2}O to the hexagonal LnPO{sub 4} (Ln = Nd, Sm, Gd, Eu and Dy)

    Energy Technology Data Exchange (ETDEWEB)

    Mesbah, Adel, E-mail: adel.mesbah@cea.fr [ICSM, UMR 5257 CNRS – CEA – ENSCM – Université de Montpellier, Site de Marcoule - Bât 426, BP 17171, 30207 Bagnols/Cèze (France); Clavier, Nicolas [ICSM, UMR 5257 CNRS – CEA – ENSCM – Université de Montpellier, Site de Marcoule - Bât 426, BP 17171, 30207 Bagnols/Cèze (France); Elkaim, Erik [Synchrotron SOLEIL, L' Orme des Merisiers, Saint-Aubin, BP 48, 91192 Gif-sur-Yvette Cedex (France); Szenknect, Stéphanie; Dacheux, Nicolas [ICSM, UMR 5257 CNRS – CEA – ENSCM – Université de Montpellier, Site de Marcoule - Bât 426, BP 17171, 30207 Bagnols/Cèze (France)

    2017-05-15

    The dehydration process of the hydrated rhabdophane LnPO{sub 4}.0.667H{sub 2}O (Ln = La to Dy) was thoroughly studied over the combination of in situ high resolution synchrotron powder diffraction and TGA experiments. In the case of SmPO{sub 4}.0.667H{sub 2}O (monoclinic, C2), a first dehydration step was identified around 80 °C leading to the formation of SmPO{sub 4}.0.5H{sub 2}O (Monoclinic, C2) with Z =12 and a =17.6264(1) Å, b =6.9704(1) Å, c =12.1141(1) Å, β=133.74(1) °, V =1075.33(1) Å{sup 3}. In agreement with the TGA and dilatometry experiments, all the water molecules were evacuated above 220 °C yielding to the anhydrous form, which crystallizes in the hexagonal P3{sub 1}21 space group with a =7.0389(1) Å, c =6.3702(1) Å and V =273.34(1) Å{sup 3}. This study was extended to selected LnPO{sub 4}.0.667H{sub 2}O samples (Ln= Nd, Gd, Eu, Dy) and the obtained results confirmed the existence of two dehydration steps before the stabilization of the anhydrous form, with the transitory formation of LnPO{sub 4}.0.5H{sub 2}O. - Graphical abstract: The dehydration process of the rhabdophane SmPO{sub 4}.0.667H{sub 2}O was studied over combination of in situ high resolution synchrotron powder diffraction and TGA techniques, a first dehydration was identified around 80 °C leading to the formation of SmPO{sub 4}.0.5H{sub 2}O (Monoclinic, C2). Then above 220 °C, the anhydrous form of the rhabdophane SmPO{sub 4} was stabilized and crystallizes in the hexagonal P3{sub 1}21 space group. - Highlights: • In situ synchrotron powder diffraction was carried out during the dehydration of the rhabdopahe LnPO{sub 4}.0.667H{sub 2}O. • The heat of the rhabdophane LnPO{sub 4}.0.667H{sub 2}O leads to LnPO{sub 4}.0.5H{sub 2}O then to anhydrous rhabdophane LnPO{sub 4}. • LnPO{sub 4}.0.5H{sub 2}O (monoclinic, C2) and LnPO{sub 4} (Hexagonal, P3{sub 1}21) were solved over the use of direct methods.

  11. A comparative crystallographic analysis of the tetragonal-to-monoclinic transformation in the yttria-zirconia system

    Science.gov (United States)

    Navruz, N.

    2008-06-01

    The various requirements for effective transformation toughening cannot be predicted without a detailed understanding of the crystallography of the martensitic transformation. In this connection, a comparative crystallographic analysis for four pairs of lattice-correspondence variants in the yttria-zirconia system has been performed on the basis of infinitesimal-deformation (ID) approach and Wechsler-Lieberman-Read (WLR) crystallographic theory. A comparison of the crystallographic features obtained from these two theories was made. In order to verify the applicability of the two theories to this transformation, the calculated results were also compared with the experimental data available. The present study shows that the predictions of both the ID approach and the WLR crystallographic theory can provide data necessary for the model of transformation toughening and act as a guideline for the experimental work in the yttria-zirconia system.

  12. 2-(4-Fluorobenzylidenepropanedinitrile: monoclinic polymorph

    Directory of Open Access Journals (Sweden)

    Ahmed M. El-Agrody

    2013-04-01

    Full Text Available The title compound, C10H5FN2, is a monoclinic (P21/c polymorph of the previously reported triclinic (P-1 form [Antipin et al. (2003. J. Mol. Struct. 650, 1–20]. The 13 non-H atoms in the title polymorph are almost coplanar (r.m.s. deviation = 0.020 Å; a small twist between the fluorobenzene and dinitrile groups [C—C—C—C torsion angle = 175.49 (16°] is evident in the triclinic polymorph. In the crystal, C—H...N interactions lead to supramolecular layers parallel to (-101; these are connected by C—F...π interactions.

  13. Crystal ball data acquisition system

    International Nuclear Information System (INIS)

    Chestnut, R.; Kiesling, C.; Bloom, E.; Bulos, F.; Gaiser, J.; Godfrey, G.; Oreglia, M.; Partridge, R.; Peck, C.; Porter, F.; Aschman, D.; Cavali-Sforza, M.; Coyne, D.; Sadrozinski, H.; Kollmann, W.; Richardson, M.

    1979-01-01

    The data acquisition system for the Crystal Ball project at SLAC is described. A PDP-11/t55 using RSX-11M connected to the SLAC Triplex is the basis of the system. A ''physics pipeline'' allows physicists to write their own equipment-monitoring or physics tasks which require event sampling. As well, an interactive analysis package (MULTI) is in the pipeline. Histogram collection and display on the PDP are implemented using the Triplex histogramming package. Various interactive event displays are also implemented

  14. Novel monoclinic zirconolite in Bi2O3–CuO–Ta2O5 ternary system: Phase equilibria, structural and electrical properties

    International Nuclear Information System (INIS)

    Tan, K.B.; Chon, M.P.; Khaw, C.C.; Zainal, Z.; Taufiq Yap, Y.H.; Tan, P.Y.

    2014-01-01

    Highlights: • Novel BCT monoclinic zirconolite phase was prepared through solid state reaction. • Comprehensive study of reaction mechanism was performed by careful firing control. • Qualitative structural and phase analyses were conducted. • Electrical response in broad range of temperature and frequency was investigated. - Abstract: Synthesis of novel monoclinic zirconolite, Bi 1.92 Cu 0.08 (Cu 0.3 Ta 0.7 ) 2 O 7.06 (β-BCT) using solid state reaction had been finalised at the firing temperature of 900 °C over 24 h. The X–ray diffraction pattern of β-BCT was fully indexed on a monoclinic symmetry, space group, C2/c with lattice constants, a = 13.1052 (8), b = 7.6749 (5), c = 12.162 (6), α = γ = 90° and β = 101.32° (1), respectively. The reaction mechanism study indicated phase formation was greatly influenced by the reaction between intermediate bismuth tantalate binary phases and CuO at elevated temperatures. β-BCT was thermally stable up to a temperature of 900 °C and contained spherulite grains with sizes ranging from 1 to 14 μm. Electrical properties of this material were characterised over a broad temperature range covering temperatures from 10 K to 874 K. At the temperature of 304 K, two semicircles were discernible in complex Cole–Cole plot showing an insulating grain boundary with C gb = 6.63 × 10 −9 F cm −1 and a bulk response capacitance, C b = 6.74 × 10 −12 F cm −1 . The Power law frequency-dependent ac conductivity of β-BCT was apparent in three frequency regimes; a low–frequency plateau regime, a high-frequency plateau regime and a dispersive regime taking place in the temperature range of 220–576 K. The frequency-dependent ac conductivity of β-BCT with increasing temperature was attributed to the thermal activated electrical conduction mechanism within the structure

  15. Crystal collimator systems for high energy frontier

    CERN Document Server

    AUTHOR|(CDS)2100516; Tikhomirov, Viktor; Lobko, Alexander

    2017-01-01

    Crystalline collimators can potentially considerably improve the cleaning performance of the presently used collimator systems using amorphous collimators. A crystal-based collimation scheme which relies on the channeling particle deflection in bent crystals has been proposed and extensively studied both theoretically and experimentally. However, since the efficiency of particle capture into the channeling regime does not exceed ninety percent, this collimation scheme partly suffers from the same leakage problems as the schemes using amorphous collimators. To improve further the cleaning efficiency of the crystal-based collimation system to meet the requirements of the FCC, we suggest here a double crystal-based collimation scheme, to which the second crystal is introduced to enhance the deflection of the particles escaping the capture to the channeling regime in its first crystal. The application of the effect of multiple volume reflection in one bent crystal and of the same in a sequence of crystals is simu...

  16. Crystal collimator systems for high energy frontier

    Science.gov (United States)

    Sytov, A. I.; Tikhomirov, V. V.; Lobko, A. S.

    2017-07-01

    Crystalline collimators can potentially considerably improve the cleaning performance of the presently used collimator systems using amorphous collimators. A crystal-based collimation scheme which relies on the channeling particle deflection in bent crystals has been proposed and extensively studied both theoretically and experimentally. However, since the efficiency of particle capture into the channeling regime does not exceed ninety percent, this collimation scheme partly suffers from the same leakage problems as the schemes using amorphous collimators. To improve further the cleaning efficiency of the crystal-based collimation system to meet the requirements of the FCC, we suggest here a double crystal-based collimation scheme, to which the second crystal is introduced to enhance the deflection of the particles escaping the capture to the channeling regime in its first crystal. The application of the effect of multiple volume reflection in one bent crystal and of the same in a sequence of crystals is simulated and compared for different crystal numbers and materials at the energy of 50 TeV. To enhance also the efficiency of use of the first crystal of the suggested double crystal-based scheme, we propose: the method of increase of the probability of particle capture into the channeling regime at the first crystal passage by means of fabrication of a crystal cut and the method of the amplification of nonchanneled particle deflection through the multiple volume reflection in one bent crystal, accompanying the particle channeling by a skew plane. We simulate both of these methods for the 50 TeV FCC energy.

  17. A high compression crystal growth system

    International Nuclear Information System (INIS)

    Nieman, H.F.; Walton, A.A.; Powell, B.M.; Dolling, G.

    1980-01-01

    This report describes the construction and operating procedure for a high compression crystal growth system, capable of growing single crystals from the fluid phase over the temperature range of 4.2 K to 300 K, at pressures up to 900 MPa. Some experimental results obtained with the system are given for solid β-nitrogen. (auth)

  18. Crystalline and magnetic ordering in the monoclinic phase of the layered perovskite PAMC

    DEFF Research Database (Denmark)

    Harris, P.; Lebech, B.; Achiwa, N.

    1994-01-01

    A single-crystal elastic neutron scattering experiment between 4.2 and 115 K has been performed on the low-temperature monoclinic zeta phase of the layered perovskite bis(propylammonium) manganesetetrachloride (PAMC). The crystalline structure is commensurately modulated, with a modulation vector...

  19. A continuous Czochralski silicon crystal growth system

    Science.gov (United States)

    Wang, C.; Zhang, H.; Wang, T. H.; Ciszek, T. F.

    2003-03-01

    Demand for large silicon wafers has driven the growth of silicon crystals from 200 to 300 mm in diameter. With the increasing silicon ingot sizes, melt volume has grown dramatically. Melt flow becomes more turbulent as melt height and volume increase. To suppress turbulent flow in a large silicon melt, a new Czochralski (CZ) growth furnace has been designed that has a shallow melt. In this new design, a crucible consists of a shallow growth compartment in the center and a deep feeding compartment around the periphery. Two compartments are connected with a narrow annular channel. A long crystal may be continuously grown by feeding silicon pellets into the dedicated feeding compartment. We use our numerical model to simulate temperature distribution and velocity field in a conventional 200-mm CZ crystal growth system and also in the new shallow crucible CZ system. By comparison, advantages and disadvantages of the proposed system are observed, operating conditions are determined, and the new system is improved.

  20. Data Acquisition System for Quartz Crystal Microbalances

    Directory of Open Access Journals (Sweden)

    Kleber Romero Felizardo

    2006-02-01

    Full Text Available This work presents a data acquisition system used in a mass sensor: quartz crystal microbalance. This system reads the frequency of this sensor along the time and sends the collected data to the computer through a serial interface.

  1. Hydroxyapatite: Vibrational spectra and monoclinic to hexagonal phase transition

    Science.gov (United States)

    Slepko, Alexander; Demkov, Alexander A.

    2015-02-01

    Fundamental studies of biomaterials are necessary to deepen our understanding of their degradation and to develop cure for related illnesses. Biomineral hydroxyapatite Ca10(PO4)6(OH)2 is the main mineral constituent of mammal bone, and its synthetic analogues are used in biomedical applications. The mineral can be found in either hexagonal or monoclinic form. The transformation between these two phases is poorly understood, but knowing its mechanism may be critical to reversing processes in bone related to aging. Using density functional theory, we investigate the mechanisms of the phase transformation and estimate the transition temperature to be 680 K in fair agreement with the experimental temperature of 470 K. We also report the heat capacity of hydroxyapatite and a peculiarity in its phonon dispersion that might allow for non-destructive measurements of the crystal composition with applications in preventive medical screening for bone mineral loss.

  2. Monoclinic BiVO{sub 4} micro-/nanostructures: Microwave and ultrasonic wave combined synthesis and their visible-light photocatalytic activities

    Energy Technology Data Exchange (ETDEWEB)

    Zhang, Yafang; Li, Guangfang; Yang, Xiaohui; Yang, Hao; Lu, Zhong [Key Laboratory for Green Chemical Process of Ministry of Education and Hubei Novel Reactor and Green Chemical Technology Key Laboratory, Wuhan Institute of Technology, Xiongchu Avenue, Wuhan 430073 (China); Chen, Rong, E-mail: rchenhku@hotmail.com [Key Laboratory for Green Chemical Process of Ministry of Education and Hubei Novel Reactor and Green Chemical Technology Key Laboratory, Wuhan Institute of Technology, Xiongchu Avenue, Wuhan 430073 (China); Engineering Research Center of Nano-Geomaterials of Ministry of Education, China University of Geosciences, Lumo Road, Wuhan 430074 (China)

    2013-02-25

    Graphical abstract: Monoclinic BiVO{sub 4} with different sizes and morphologies were synthesized by a facile microwave and ultrasonic wave combined technique for the first time and exhibited different optical properties and visible-light-driven photocatalytic efficiency. Highlights: Black-Right-Pointing-Pointer BiVO{sub 4} nanostructures were prepared by microwave and ultrasonic wave combined method. Black-Right-Pointing-Pointer BiVO{sub 4} nanostructures could be modulated by varying the solvent and pH value. Black-Right-Pointing-Pointer Different BiVO{sub 4} nanostructures exhibited different photocatalytic activities. Black-Right-Pointing-Pointer The photocatalytic performance was influenced by the band gap, phase and size. - Abstract: Monoclinic bismuth vanadate (m-BiVO{sub 4}) micro-/nanostructures with different sizes and morphologies were successfully prepared via a facile and rapid microwave and ultrasonic wave combined technique. The obtained BiVO{sub 4} products were characterized by powder X-ray diffraction (XRD), scanning electron microscopy (SEM), energy dispersive X-ray spectroscopy (EDX), transmission electron microscopy (TEM) and UV-vis diffuse reflection spectroscopy (DRS). It was found that the solvent and pH value had a significant influence on morphology, size and crystalline structure of the product. Nut-like, potato-like and broccoli-like monoclinic BiVO{sub 4} were fabricated in different solvents. The crystal phase could be modulated by varying the pH value of reaction system. The photocatalytic activities of the products were also evaluated by the degradation of Rhodamine B (RhB) under visible light irradiation. The result revealed that the photocatalytic activities of BiVO{sub 4} nanostructures were closely related to the crystalline phase, band gap and particle size. Monoclinic BiVO{sub 4} nanoparticles with small crystal size and large band gap exhibited remarkable photocatalytic performance.

  3. Monoclinic BiVO4 micro-/nanostructures: Microwave and ultrasonic wave combined synthesis and their visible-light photocatalytic activities

    International Nuclear Information System (INIS)

    Zhang, Yafang; Li, Guangfang; Yang, Xiaohui; Yang, Hao; Lu, Zhong; Chen, Rong

    2013-01-01

    Graphical abstract: Monoclinic BiVO 4 with different sizes and morphologies were synthesized by a facile microwave and ultrasonic wave combined technique for the first time and exhibited different optical properties and visible-light-driven photocatalytic efficiency. Highlights: ► BiVO 4 nanostructures were prepared by microwave and ultrasonic wave combined method. ► BiVO 4 nanostructures could be modulated by varying the solvent and pH value. ► Different BiVO 4 nanostructures exhibited different photocatalytic activities. ► The photocatalytic performance was influenced by the band gap, phase and size. - Abstract: Monoclinic bismuth vanadate (m-BiVO 4 ) micro-/nanostructures with different sizes and morphologies were successfully prepared via a facile and rapid microwave and ultrasonic wave combined technique. The obtained BiVO 4 products were characterized by powder X-ray diffraction (XRD), scanning electron microscopy (SEM), energy dispersive X-ray spectroscopy (EDX), transmission electron microscopy (TEM) and UV–vis diffuse reflection spectroscopy (DRS). It was found that the solvent and pH value had a significant influence on morphology, size and crystalline structure of the product. Nut-like, potato-like and broccoli-like monoclinic BiVO 4 were fabricated in different solvents. The crystal phase could be modulated by varying the pH value of reaction system. The photocatalytic activities of the products were also evaluated by the degradation of Rhodamine B (RhB) under visible light irradiation. The result revealed that the photocatalytic activities of BiVO 4 nanostructures were closely related to the crystalline phase, band gap and particle size. Monoclinic BiVO 4 nanoparticles with small crystal size and large band gap exhibited remarkable photocatalytic performance.

  4. First-principles study of structural and elastic properties of monoclinic and orthorhombic BiMnO3

    International Nuclear Information System (INIS)

    Mei Zhigang; Shang Shunli; Wang Yi; Liu Zikui

    2010-01-01

    The structural and elastic properties of BiMnO 3 with monoclinic (C 2/c) and orthorhombic (Pnma) ferromagnetic (FM) structures have been studied by first-principles calculations within LDA + U and GGA + U approaches. The equilibrium volumes and bulk moduli of BiMnO 3 phases are evaluated by equation of state (EOS) fittings, and the bulk properties predicted by LDA + U calculations are in better agreement with experiment. The orthorhombic phase is found to be more stable than the monoclinic phase at ambient pressure. A monoclinic to monoclinic phase transition is predicted to occur at a pressure of about 10 GPa, which is ascribed to magnetism versus volume instability of monoclinic BiMnO 3 . The single-crystal elastic stiffness constants c ij s of the monoclinic and orthorhombic phases are investigated using the stress-strain method. The c 46 of the monoclinic phase is predicted to be negative. In addition, the polycrystalline elastic properties including bulk modulus, shear modulus, Young's modulus, bulk modulus-shear modulus ratio, Poisson's ratio, and elastic anisotropy ratio are determined based on the calculated elastic constants. The presently predicted phase transition and elastic properties open new directions for investigation of the phase transitions in BiMnO 3 , and provide helpful guidance for the future elastic constant measurements.

  5. Crystal orientation of monoclinic β-Ga2O3 thin films formed on cubic MgO substrates with a γ-Ga2O3 interfacial layer

    Science.gov (United States)

    Nakagomi, Shinji; Kokubun, Yoshihiro

    2017-12-01

    The crystal orientation relationship between β-Ga2O3 and MgO in β-Ga2O3 thin films prepared on (1 0 0), (1 1 1), and (1 1 0) MgO substrates was investigated by X-ray diffraction measurements and cross-sectional transmission electron microscopy images. The γ-Ga2O3 interfacial layer was present between β-Ga2O3 and MgO acted as a buffer to connect β-Ga2O3 on MgO. The following conditions were satisfied under each case: β-Ga2O3 (1 0 0)||MgO (1 0 0) and β-Ga2O3 [0 0 1]||MgO 〈0 1 1〉 for the formation of β-Ga2O3 on (1 0 0) MgO, and β-Ga2O3 (2 bar 0 1)||MgO (1 1 1) for the formation of β-Ga2O3 on (1 1 1) MgO, as well as each condition of β-Ga2O3 [0 1 0] (1 0 0)||MgO [ 1 bar 1 0 ] (0 0 1), β-Ga2O3 [0 1 0] (1 0 0)||MgO [ 0 1 bar 1 ] (1 0 0), and β-Ga2O3 [0 1 0] (1 0 0)||MgO [ 1 0 1 bar ] (0 1 0). β-Ga2O3 (1 bar 0 2)||MgO(1 1 0) and β-Ga2O3 [0 1 0] ⊥ MgO [0 0 1] for β-Ga2O3 formed on (1 1 0) MgO. The β-Ga2O3 formed on (1 1 1) MgO at 800 °C exhibited a threefold structure. The β-Ga2O3 formed on (1 1 0) MgO had a twofold structure but different by 90° from the result reported previously.

  6. The monoclinic polymorph of dimethylarsinic acid

    Directory of Open Access Journals (Sweden)

    Richard Betz

    2011-08-01

    Full Text Available The title compound, C2H7AsO2 or [As(CH32O(OH], is an organic derivative of arsinic acid, and is also known by its trivial name cacodylic acid. In contrast to the first polymorph (triclinic, space group Poverline{1}, Z = 2, the current study revealed monoclinic symmetry (space group C2/c, Z = 8 for the second polymorph. The configuration of the tetrahedral molecule shows approximate Cs symmetry. Strong O—H...O hydrogen bonds connect the molecules to infinite zigzag chains along [010], which are further connected by weak intermolecular C—H...O contacts into a three-dimensional network.

  7. The monoclinic superstructure of the M2Pt6Al15 series (M=Ca, Sc, Y, La, Lu)

    International Nuclear Information System (INIS)

    Radzieowski, Mathis; Stegemann, Frank; Hoffmann, Rolf-Dieter; Janka, Oliver; Oldenburg Univ.

    2017-01-01

    The five ternary intermetallic compounds M 2 Pt 6 Al 15 (M=Ca, Sc, Y, La, Lu) were prepared from the elements by arc-melting. The crystal structure was determined via single crystal X-ray diffraction. The title compounds crystallize in a superstructure of the RE 0.67 Pt 2 Al 5 type structure (P6 3 /mmc) in the monoclinic crystal system with space group P12 1 /m1 (Sc 2 Pt 6 Al 15 : a=734.19(2), b=1628.96(10), c=734.19(2) pm, β=119.999(3) ; wR=0.0356, 3034 F 2 values, 68 variables). The superstructure can be derived by the superspace formalism using (3+2)D or (3+1)D interpretations of the diffraction data. The structural relation to the subcell structure is discussed on the basis of a group-subgroup scheme. In the crystal structure strongly bonded [Pt 2 Al 4 ] δ- slabs are alternatingly stacked with ordered layers containing M atoms and Al 3 triangles.

  8. A new molybdenum trioxide hydrate MoO3.1/3H2O and a new monoclinic form of MoO3

    International Nuclear Information System (INIS)

    Harb, F.; Gerand, B.; Nowogrocki, G.; Figlarz, M.

    1986-01-01

    A new hydrate of molybdenum trioxide MoO 3 .1/3H 2 O has been obtained by hydrothermal treatment at 110 0 C of either aqueous suspensions of MoO 3 .2H 2 O or aqueous molybdic acid solutions. The hydrate crystallizes in the orthorhombic system, lattice parameters are given; a structural model is proposed by comparison with the isostructural WO 3 .1/3H 2 O phase. The dehydration of MoO 3 .1/3H 2 O leads to a new anhydrous molybdenum trioxide, monoclinic, the structure of which is of ReO 3 type [fr

  9. The plug-based nanovolume Microcapillary Protein Crystallization System (MPCS)

    International Nuclear Information System (INIS)

    Gerdts, Cory J.; Elliott, Mark; Lovell, Scott; Mixon, Mark B.; Napuli, Alberto J.; Staker, Bart L.; Nollert, Peter; Stewart, Lance

    2008-01-01

    The Microcapillary Protein Crystallization System (MPCS) is a new protein-crystallization technology used to generate nanolitre-sized crystallization experiments for crystal screening and optimization. Using the MPCS, diffraction-ready crystals were grown in the plastic MPCS CrystalCard and were used to solve the structure of methionine-R-sulfoxide reductase. The Microcapillary Protein Crystallization System (MPCS) embodies a new semi-automated plug-based crystallization technology which enables nanolitre-volume screening of crystallization conditions in a plasticware format that allows crystals to be easily removed for traditional cryoprotection and X-ray diffraction data collection. Protein crystals grown in these plastic devices can be directly subjected to in situ X-ray diffraction studies. The MPCS integrates the formulation of crystallization cocktails with the preparation of the crystallization experiments. Within microfluidic Teflon tubing or the microfluidic circuitry of a plastic CrystalCard, ∼10–20 nl volume droplets are generated, each representing a microbatch-style crystallization experiment with a different chemical composition. The entire protein sample is utilized in crystallization experiments. Sparse-matrix screening and chemical gradient screening can be combined in one comprehensive ‘hybrid’ crystallization trial. The technology lends itself well to optimization by high-granularity gradient screening using optimization reagents such as precipitation agents, ligands or cryoprotectants

  10. Preliminary X-ray analysis of twinned crystals of sarcosine dimethylglycine methyltransferase from Halorhodospira halochoris

    International Nuclear Information System (INIS)

    Kallio, Juha Pekka; Jänis, Janne; Nyyssölä, Antti; Hakulinen, Nina; Rouvinen, Juha

    2009-01-01

    The crystallization and preliminary X-ray diffraction analysis of sarcosine dimethylglycine methyltransferase from H. halochoris is reported. Sarcosine dimethylglycine methyltransferase (EC 2.1.1.157) is an enzyme from the extremely halophilic anaerobic bacterium Halorhodospira halochoris. This enzyme catalyzes the twofold methylation of sarcosine to betaine, with S-adenosylmethionine (AdoMet) as the methyl-group donor. This study presents the crystallization and preliminary X-ray analysis of recombinant sarcosine dimethylglycine methyltransferase produced in Escherichia coli. Mass spectroscopy was used to determine the purity and homogeneity of the enzyme material. Two different crystal forms, which initially appeared to be hexagonal and tetragonal, were obtained. However, on analyzing the diffraction data it was discovered that both crystal forms were pseudo-merohedrally twinned. The true crystal systems were monoclinic and orthorhombic. The monoclinic crystal diffracted to a maximum of 2.15 Å resolution and the orthorhombic crystal diffracted to 1.8 Å resolution

  11. A versatile Czochralski crystal growth system with automatic diameter control

    Science.gov (United States)

    Aggarwal, M. D.; Metzl, R.; Wang, W. S.; Choi, J.

    1995-07-01

    A versatile Czochralski crystal pulling system with automatic diameter control for the growth of nonlinear optical oxide crystals is discussed. Pure and doped bulk single crystals of bismuth silicon oxide (Bi12SiO20) have been successfully grown using this system. The system consists of a regular Czochralski type pulling system with provision for continuous weighing of the growing crystal to provide feedback for power control.

  12. Co-existence of tetragonal and monoclinic phases and multiferroic properties for x ⩽ 0.30 in the (1 − x)Pb(Zr{sub 0.52}Ti{sub 0.48})O{sub 3}–(x)BiFeO{sub 3} system

    Energy Technology Data Exchange (ETDEWEB)

    Sharma, Subhash; Singh, Vikash [Department of Physics and Materials Science and Engineering, Jaypee Institute of Information Technology, A-10, Sector-62, Noida 201307, Uttar Pradesh (India); Kotnala, R.K. [National Physical Laboratory (CSIR), Dr. K.S. Krishnan Marg, New Delhi 110012 (India); Ranjan, Rajeev [Department of Materials Engineering, Indian Institute of Science, Bangalore 560012 (India); Dwivedi, R.K., E-mail: rk.dwivedi@jiit.ac.in [Department of Physics and Materials Science and Engineering, Jaypee Institute of Information Technology, A-10, Sector-62, Noida 201307, Uttar Pradesh (India)

    2014-11-25

    Highlights: • Synthesis of (1 − x)PbZr{sub 0.52}Ti{sub 0.48}O{sub 3}–(x)BiFeO{sub 3} with x ⩽ 0.30 by sol–gel method. • Structural phase transformation with x has been revealed by Rietveld analysis. • Raman analysis supports structural phase transition. • Occurrence of MC is a strong evidence of magneto-electric coupling. • Enhance magnetization is obtained in the dominant monoclinic phase for x ⩾0.15. - Abstract: Compositions with x ⩽ 0.30 in the system (1 − x)Pb(Zr{sub 0.52}Ti{sub 0.48})O{sub 3}–(x)BiFeO{sub 3} were synthesized by sol–gel method. Rietveld analysis of X-ray diffraction data reveals tetragonal structure (P4mm) for x ⩽ 0.05 and monoclinic (Cm) phase along with the existence of tetragonal phase for 0.10 ⩽ x ⩽ 0.25 and monoclinic phase for x = 0.30. Transformation of E(2TO) and E + B1 vibrational modes in the range 210–250 cm{sup −1} (present for x ⩽ 0.25) into A′ + A″ modes at ∼236 cm{sup −1} for x = 0.30, and occurrence of new vibrational modes A′ and A″ in Raman spectra for x ⩾ 0.10 unambiguously support the presence of monoclinic phase. Occurrence of remnant polarisation and enhanced magnetization with concentration of BiFeO{sub 3} indicates superior multiferroic properties. Variation of magneto-capacitance with applied magnetic field is a strong evidence of magneto-electric multiferroic coupling in these materials.

  13. Crystallization features of ternary reversible reciprocal systems

    International Nuclear Information System (INIS)

    Tomashik, V.N.; Shcherbak, L.P.; Fejchuk, P.I.; Grytsiv, V.I.

    2006-01-01

    Some features of the primary crystallization of phases in ternary reversible reciprocal system are considered and discussed. The diagonal join CdTe-GeSe of the CdTe + GeSe = CdSe + GeTe ternary reciprocal system is studied to show that the features in primary and secondary heating and cooling curves in such systems under fully equilibrium conditions are not reproduced upon consecutive heating and cooling sessions, because of the existence of different amounts of the reagents and the reaction products in the mixture; the temperatures of each transformation lie in a range. Those who experimentally investigate other ternary and more complex reversible reciprocal systems should take this fact into account [ru

  14. Studies on growth, crystal structure and characterization of novel organic nicotinium trifluoroacetate single crystals

    Energy Technology Data Exchange (ETDEWEB)

    Dhanaraj, P.V. [Centre for Crystal Growth, SSN College of Engineering, Kalavakkam 603 110 (India); Rajesh, N.P., E-mail: rajeshnp@hotmail.com [Centre for Crystal Growth, SSN College of Engineering, Kalavakkam 603 110 (India); Sundar, J. Kalyana; Natarajan, S. [Department of Physics, Madurai Kamaraj University, Madurai 625 021 (India); Vinitha, G. [Department of Physics, Crescent Engineering College, Chennai 600 048 (India)

    2011-09-15

    Highlights: {yields} Good quality crystals of nicotinium trifluoroacetate in monoclinic system were grown for first time. {yields} Nicotinium trifluoroacetate crystal exhibits third order nonlinear optical properties. {yields} The optical spectrum of nicotinium trifluoroacetate crystal reveals the wide transmission in the entire range with cutoff wavelength at 286 nm. {yields} Nicotinium trifluoroacetate is a low dielectric constant material. - Abstract: An organic material, nicotinium trifluoroacetate (NTF) was synthesized and single crystals in monoclinic system were grown from aqueous solution for the first time. Its solubility and metastable zone width were estimated. The crystal structure of NTF was analyzed to reveal the molecular arrangements and the formation of hydrogen bonds in the crystal. High-resolution X-ray diffraction rocking curve measurements were performed to analyze the structural perfection of the grown crystals. Functional groups in NTF were identified by Fourier transform infrared spectral analysis. Thermal behaviour and stability of NTF were studied by thermogravimetric and differential thermal analysis and differential scanning calorimetry. Mechanical and dielectric properties of NTF crystals were analyzed. Optical studies reveal that NTF crystals are transparent in the wavelength range 286-1100 nm. The third order nonlinear optical parameters of NTF were derived by the Z-scan technique.

  15. Identification of monoclinic calcium pyrophosphate dihydrate and hydroxyapatite in human sclera using Raman microspectroscopy.

    Science.gov (United States)

    Chen, Ko-Hua; Li, Mei-Jane; Cheng, Wen-Ting; Balic-Zunic, Tonci; Lin, Shan-Yang

    2009-02-01

    Raman microspectroscopy was first used to determine the composition of a calcified plaque located at the pterygium-excision site of a 51-year-old female patient's left nasal sclera after surgery. It was unexpectedly found that the Raman spectrum of the calcified sample at 1149, 1108, 1049, 756, 517, 376 and 352/cm was similar to the Raman spectrum of monoclinic form of calcium pyrophosphate dihydrate (CPPD) crystal, but differed from the Raman spectrum of triclinic form of CPPD. An additional peak at 958/cm was also observed in the Raman spectrum of the calcified plaque, which was identical to the characteristic peak at 958/cm of hydroxyapatite (HA). This is the first study to report the spectral biodiagnosis of both monoclinic CPPD and HA co-deposited in the calcified plaque of a patient with sclera dystrophic calcification using Raman microspectroscopy.

  16. Salts and Co-crystals of Theobromine and their phase ...

    Indian Academy of Sciences (India)

    These results suggest that even though traditional salts are .... Water filtered through a double deionized purification system (AquaDM,. Bhanu, Hyderabad, India) was used in all experiments. ... vent(s) was mounted on the goniometer of Oxford .... Monoclin ic. Monoclin ic. Monoclin ic. Monoclin ic. T riclin ic. S p ace group.

  17. The tetragonal-monoclinic transformations of zirconia studied by small angle neutron scattering and differential thermal analysis

    International Nuclear Information System (INIS)

    Li, Z.; Epperson, J.E.; Fang, Y.; Chan, S.K.

    1992-08-01

    The tetragonal-monoclinic transformations of zirconia have been studied on pristine single crystals and on their cycled crystallites. Two complementary techniques have been used. Small angle neutron scattering experiments were carried out to monitor the degree of completion of a transformation under equilibrium conditions for collections of 20--30 large crystals using the total internal and external surface area as an indicator. Differential thermal analysis experiments were carried out on smaller single-domain crystals of different sizes individually during heating and cooling to measure the rates of latent heat absorption and emission. The investigation establishes the upper limit of stability of the monoclinic phase, the lower limit of stability of the tetragonal phase, and the coexistence temperature between the two phases. The characteristics of the transformations are also inferred from these experiments

  18. Novel monoclinic zirconolite in Bi{sub 2}O{sub 3}–CuO–Ta{sub 2}O{sub 5} ternary system: Phase equilibria, structural and electrical properties

    Energy Technology Data Exchange (ETDEWEB)

    Tan, K.B., E-mail: tankb@science.upm.my [Department of Chemistry, Faculty of Science, Universiti Putra Malaysia, 43400 Serdang, Selangor (Malaysia); Chon, M.P. [Department of Chemistry, Faculty of Science, Universiti Putra Malaysia, 43400 Serdang, Selangor (Malaysia); Khaw, C.C. [Department of Mechanical and Material Engineering, Faculty of Engineering and Science, Universiti Tunku Abdul Rahman, 53300 Setapak, Kuala Lumpur (Malaysia); Zainal, Z.; Taufiq Yap, Y.H.; Tan, P.Y. [Department of Chemistry, Faculty of Science, Universiti Putra Malaysia, 43400 Serdang, Selangor (Malaysia)

    2014-04-01

    Highlights: • Novel BCT monoclinic zirconolite phase was prepared through solid state reaction. • Comprehensive study of reaction mechanism was performed by careful firing control. • Qualitative structural and phase analyses were conducted. • Electrical response in broad range of temperature and frequency was investigated. - Abstract: Synthesis of novel monoclinic zirconolite, Bi{sub 1.92}Cu{sub 0.08}(Cu{sub 0.3}Ta{sub 0.7}){sub 2}O{sub 7.06} (β-BCT) using solid state reaction had been finalised at the firing temperature of 900 °C over 24 h. The X–ray diffraction pattern of β-BCT was fully indexed on a monoclinic symmetry, space group, C2/c with lattice constants, a = 13.1052 (8), b = 7.6749 (5), c = 12.162 (6), α = γ = 90° and β = 101.32° (1), respectively. The reaction mechanism study indicated phase formation was greatly influenced by the reaction between intermediate bismuth tantalate binary phases and CuO at elevated temperatures. β-BCT was thermally stable up to a temperature of 900 °C and contained spherulite grains with sizes ranging from 1 to 14 μm. Electrical properties of this material were characterised over a broad temperature range covering temperatures from 10 K to 874 K. At the temperature of 304 K, two semicircles were discernible in complex Cole–Cole plot showing an insulating grain boundary with C{sub gb} = 6.63 × 10{sup −9} F cm{sup −1} and a bulk response capacitance, C{sub b} = 6.74 × 10{sup −12} F cm{sup −1}. The Power law frequency-dependent ac conductivity of β-BCT was apparent in three frequency regimes; a low–frequency plateau regime, a high-frequency plateau regime and a dispersive regime taking place in the temperature range of 220–576 K. The frequency-dependent ac conductivity of β-BCT with increasing temperature was attributed to the thermal activated electrical conduction mechanism within the structure.

  19. Critical Role of Monoclinic Polarization Rotation in High-Performance Perovskite Piezoelectric Materials.

    Science.gov (United States)

    Liu, Hui; Chen, Jun; Fan, Longlong; Ren, Yang; Pan, Zhao; Lalitha, K V; Rödel, Jürgen; Xing, Xianran

    2017-07-07

    High-performance piezoelectric materials constantly attract interest for both technological applications and fundamental research. The understanding of the origin of the high-performance piezoelectric property remains a challenge mainly due to the lack of direct experimental evidence. We perform in situ high-energy x-ray diffraction combined with 2D geometry scattering technology to reveal the underlying mechanism for the perovskite-type lead-based high-performance piezoelectric materials. The direct structural evidence reveals that the electric-field-driven continuous polarization rotation within the monoclinic plane plays a critical role to achieve the giant piezoelectric response. An intrinsic relationship between the crystal structure and piezoelectric performance in perovskite ferroelectrics has been established: A strong tendency of electric-field-driven polarization rotation generates peak piezoelectric performance and vice versa. Furthermore, the monoclinic M_{A} structure is the key feature to superior piezoelectric properties as compared to other structures such as monoclinic M_{B}, rhombohedral, and tetragonal. A high piezoelectric response originates from intrinsic lattice strain, but little from extrinsic domain switching. The present results will facilitate designing high-performance perovskite piezoelectric materials by enhancing the intrinsic lattice contribution with easy and continuous polarization rotation.

  20. Crystallization dynamics in glass-forming systems

    Energy Technology Data Exchange (ETDEWEB)

    Cullinan, Timothy Edward [Iowa State Univ., Ames, IA (United States)

    2016-02-19

    Crystallization under far-from-equilibrium conditions is investigated for two different scenarios: crystallization of the metallic glass alloy Cu50Zr50 and solidification of a transparent organic compound, o-terphenyl. For Cu50Zr50, crystallization kinetics are quanti ed through a new procedure that directly fits thermal analysis data to the commonly utilized JMAK model. The phase evolution during crystallization is quantified through in-situ measurements (HEXRD, DSC) and ex-situ microstructural analysis (TEM, HRTEM). The influence of chemical partitioning, diffusion, and crystallographic orientation on this sequence are examined. For o-terphenyl, the relationship between crystal growth velocity and interface undercooling is systematically studied via directional solidification.

  1. Structure of bayerite-based lithium-aluminum layered double hydroxides (LDHs): observation of monoclinic symmetry.

    Science.gov (United States)

    Britto, Sylvia; Kamath, P Vishnu

    2009-12-21

    The double hydroxides of Li with Al, obtained by the imbibition of Li salts into bayerite and gibbsite-Al(OH)(3), are not different polytypes of the same symmetry but actually crystallize in two different symmetries. The bayerite-derived double hydroxides crystallize with monoclinic symmetry, while the gibbsite-derived hydroxides crystallize with hexagonal symmetry. Successive metal hydroxide layers in the bayerite-derived LDHs are translated by the vector ( approximately -1/3, 0, 1) with respect to each other. The exigency of hydrogen bonding drives the intercalated Cl(-) ion to a site with 2-fold coordination, whereas the intercalated water occupies a site with 6-fold coordination having a pseudotrigonal prismatic symmetry. The nonideal nature of the interlayer sites has implications for the observed selectivity of Li-Al LDHs toward anions of different symmetries.

  2. Growth of potassium niobate micro-hexagonal tablets with monoclinic phase and its excellent piezoelectric property

    Science.gov (United States)

    Chen, Zhong; Huang, Jingyun; Wang, Ye; Yang, Yefeng; Wu, Yongjun; Ye, Zhizhen

    2012-09-01

    Potassium niobate micro-hexagonal tablets were synthesized through hydrothermal reaction with KOH, H2O and Nb2O5 as source materials by using a polycrystalline Al2O3 as substrate. X-ray diffraction, Raman spectra and selected area electron diffraction analysis results indicated that the tablets exhibit monoclinic phase structure and are highly crystallized. Meanwhile, piezoelectric property of the micro-hexagonal tablets was investigated. The as-synthesized tablets exhibit excellent piezoactivities in the experiments, and an effective piezoelectric coefficient of around 80 pm/V was obtained. The tablets have huge potential applications in micro/nano-integrated piezoelectric and optical devices.

  3. The monoclinic superstructure of the M{sub 2}Pt{sub 6}Al{sub 15} series (M=Ca, Sc, Y, La, Lu)

    Energy Technology Data Exchange (ETDEWEB)

    Radzieowski, Mathis; Stegemann, Frank; Hoffmann, Rolf-Dieter [Muenster Univ. (Germany). Inst. fuer Anorganische und Analytische Chemie; Janka, Oliver [Muenster Univ. (Germany). Inst. fuer Anorganische und Analytische Chemie; Oldenburg Univ. (Germany). Inst. fuer Chemie

    2017-07-01

    The five ternary intermetallic compounds M{sub 2}Pt{sub 6}Al{sub 15} (M=Ca, Sc, Y, La, Lu) were prepared from the elements by arc-melting. The crystal structure was determined via single crystal X-ray diffraction. The title compounds crystallize in a superstructure of the RE{sub 0.67}Pt{sub 2}Al{sub 5} type structure (P6{sub 3}/mmc) in the monoclinic crystal system with space group P12{sub 1}/m1 (Sc{sub 2}Pt{sub 6}Al{sub 15}: a=734.19(2), b=1628.96(10), c=734.19(2) pm, β=119.999(3) ; wR=0.0356, 3034 F{sup 2} values, 68 variables). The superstructure can be derived by the superspace formalism using (3+2)D or (3+1)D interpretations of the diffraction data. The structural relation to the subcell structure is discussed on the basis of a group-subgroup scheme. In the crystal structure strongly bonded [Pt{sub 2}Al{sub 4}]{sup δ-} slabs are alternatingly stacked with ordered layers containing M atoms and Al{sub 3} triangles.

  4. Crystallization of Ulex europaeus lectin I.

    Science.gov (United States)

    Vandonselaar, M; Delbaere, L T

    1994-10-21

    The lectin I from Ulex europaeus (UEAI) has a strong affinity for the H-type 2 human blood group determinant. Single crystals of UEAI have been grown in the monoclinic crystal system. Initial crystals were obtained after 11 months from a solution of 10 mg/ml protein, 40% 2,4-methylpentanediol and 0.1 N acetate buffer at pH 5.2. The technique of washing and reseeding was used to generate large suitable crystals. The space group is C2 with a = 78.84 A, b = 69.85 A, c = 120.62 A, beta = 108.74 degrees and Z = 4; there is one molecular dimer per asymmetric unit and the solvent content is estimated to be 58%. The crystals diffract to at least 2.8 A d spacings and are stable in the X-ray beam for more than three days.

  5. The giant piezoelectric effect: electric field induced monoclinic phase or piezoelectric distortion of the rhombohedral parent?

    CERN Document Server

    Kisi, E H; Forrester, J S; Howard, C J

    2003-01-01

    Lead zinc niobate-lead titanate (PZN-PT) single crystals show very large piezoelectric strains for electric fields applied along the unit cell edges e.g. [001] sub R. It has been widely reported that this effect is caused by an electric field induced phase transition from rhombohedral (R3m) to monoclinic (Cm or Pm) symmetry in an essentially continuous manner. Group theoretical analysis using the computer program ISOTROPY indicates phase transitions between R3m and Cm (or Pm) must be discontinuous under Landau theory. An analysis of the symmetry of a strained unit cell in R3m and a simple expansion of the piezoelectric strain equation indicate that the piezoelectric distortion due to an electric field along a cell edge in rhombohedral perovskite-based ferroelectrics is intrinsically monoclinic (Cm), even for infinitesimal electric fields. PZN-PT crystals have up to nine times the elastic compliance of other piezoelectric perovskites and it might be expected that the piezoelectric strains are also very large. ...

  6. The giant piezoelectric effect: electric field induced monoclinic phase or piezoelectric distortion of the rhombohedral parent?

    International Nuclear Information System (INIS)

    Kisi, E H; Piltz, R O; Forrester, J S; Howard, C J

    2003-01-01

    Lead zinc niobate-lead titanate (PZN-PT) single crystals show very large piezoelectric strains for electric fields applied along the unit cell edges e.g. [001] R . It has been widely reported that this effect is caused by an electric field induced phase transition from rhombohedral (R3m) to monoclinic (Cm or Pm) symmetry in an essentially continuous manner. Group theoretical analysis using the computer program ISOTROPY indicates phase transitions between R3m and Cm (or Pm) must be discontinuous under Landau theory. An analysis of the symmetry of a strained unit cell in R3m and a simple expansion of the piezoelectric strain equation indicate that the piezoelectric distortion due to an electric field along a cell edge in rhombohedral perovskite-based ferroelectrics is intrinsically monoclinic (Cm), even for infinitesimal electric fields. PZN-PT crystals have up to nine times the elastic compliance of other piezoelectric perovskites and it might be expected that the piezoelectric strains are also very large. A field induced phase transition is therefore indistinguishable from the piezoelectric distortion and is neither sufficient nor necessary to understand the large piezoelectric response of PZN-PT

  7. Ab initio velocity-field curves in monoclinic β-Ga2O3

    Science.gov (United States)

    Ghosh, Krishnendu; Singisetti, Uttam

    2017-07-01

    We investigate the high-field transport in monoclinic β-Ga2O3 using a combination of ab initio calculations and full band Monte Carlo (FBMC) simulation. Scattering rate calculation and the final state selection in the FBMC simulation use complete wave-vector (both electron and phonon) and crystal direction dependent electron phonon interaction (EPI) elements. We propose and implement a semi-coarse version of the Wannier-Fourier interpolation method [Giustino et al., Phys. Rev. B 76, 165108 (2007)] for short-range non-polar optical phonon (EPI) elements in order to ease the computational requirement in FBMC simulation. During the interpolation of the EPI, the inverse Fourier sum over the real-space electronic grids is done on a coarse mesh while the unitary rotations are done on a fine mesh. This paper reports the high field transport in monoclinic β-Ga2O3 with deep insight into the contribution of electron-phonon interactions and velocity-field characteristics for electric fields ranging up to 450 kV/cm in different crystal directions. A peak velocity of 2 × 107 cm/s is estimated at an electric field of 200 kV/cm.

  8. A monoclinic polymorph of (1E,5E)-1,5-bis­(2-hy­droxy­benzyl­idene)thio­carbono­hydrazide

    Science.gov (United States)

    Schmitt, Bonell; Gerber, Thomas; Hosten, Eric; Betz, Richard

    2011-01-01

    The title compound, C15H14N4O2S, is a derivative of thio­ureadihydrazide. In contrast to the previously reported polymorph (ortho­rhom­bic, space group Pbca, Z = 8), the current study revealed monoclinic symmetry (space group P21/n, Z = 4). The mol­ecule shows non-crystallographic C 2 as well as approximate C s symmetry. Intra­molecular bifurcated O—H⋯(N,S) hydrogen bonds, are present. In the crystal, inter­molecular N—H⋯S hydrogen bonds and C—H⋯π contacts connect the mol­ecules into undulating chains along the b axis. The shortest centroid–centroid distance between two aromatic systems is 4.5285 (12) Å. PMID:22091213

  9. A monoclinic polymorph of (1E,5E)-1,5-bis-(2-hy-droxy-benzyl-idene)thio-carbono-hydrazide.

    Science.gov (United States)

    Schmitt, Bonell; Gerber, Thomas; Hosten, Eric; Betz, Richard

    2011-08-01

    The title compound, C(15)H(14)N(4)O(2)S, is a derivative of thio-ureadihydrazide. In contrast to the previously reported polymorph (ortho-rhom-bic, space group Pbca, Z = 8), the current study revealed monoclinic symmetry (space group P2(1)/n, Z = 4). The mol-ecule shows non-crystallographic C(2) as well as approximate C(s) symmetry. Intra-molecular bifurcated O-H⋯(N,S) hydrogen bonds, are present. In the crystal, inter-molecular N-H⋯S hydrogen bonds and C-H⋯π contacts connect the mol-ecules into undulating chains along the b axis. The shortest centroid-centroid distance between two aromatic systems is 4.5285 (12) Å.

  10. Physicochemical properties of dimethylammonium p-nitrophenolate– p-nitrophenol: A nonlinear optical crystal

    Energy Technology Data Exchange (ETDEWEB)

    Rathika, A. [Department of Physics, Noorul Islam Centre for Higher Education, Noorul Islam University, Kumaracoil 629 180 (India); Prasad, L. Guru [Departemnt of Science & Humanities, M. Kumarasamy College of Engineering, Karur (India); Raman, R. Ganapathi, E-mail: ganapathiraman83@gmail.com [Department of Physics, Noorul Islam Centre for Higher Education, Noorul Islam University, Kumaracoil 629 180 (India)

    2016-03-15

    Single crystals of Dimethylammonium p-nitrophenolate–p-nitrophenol have been grown from aqueous solution by slow evaporation solution growth technique. Unit cell parameters of the grown crystal were confirmed by single crystal X-ray diffraction analysis and the synthesized compound is crystallized in monoclinic system. Various functional groups and their vibrational frequencies were recognized from the FT-IR and FT-Raman spectrum. Thermal stability of the crystal was examined by recording the TGA/DTA curve. The grown crystal has wider transparency nature in the visible region and the lower cut-off wavelength is found at 465 nm. Mechanical property of the crystal was studied by analyzing the Vicker's microhardness measurements. The fluorescence emission from the crystal is observed at 350 nm which arise due to the presence of aromatic ring. Relative SHG conversion efficiency of the grown crystal is about 0.59 times that of KDP.

  11. Physicochemical properties of dimethylammonium p-nitrophenolate– p-nitrophenol: A nonlinear optical crystal

    International Nuclear Information System (INIS)

    Rathika, A.; Prasad, L. Guru; Raman, R. Ganapathi

    2016-01-01

    Single crystals of Dimethylammonium p-nitrophenolate–p-nitrophenol have been grown from aqueous solution by slow evaporation solution growth technique. Unit cell parameters of the grown crystal were confirmed by single crystal X-ray diffraction analysis and the synthesized compound is crystallized in monoclinic system. Various functional groups and their vibrational frequencies were recognized from the FT-IR and FT-Raman spectrum. Thermal stability of the crystal was examined by recording the TGA/DTA curve. The grown crystal has wider transparency nature in the visible region and the lower cut-off wavelength is found at 465 nm. Mechanical property of the crystal was studied by analyzing the Vicker's microhardness measurements. The fluorescence emission from the crystal is observed at 350 nm which arise due to the presence of aromatic ring. Relative SHG conversion efficiency of the grown crystal is about 0.59 times that of KDP.

  12. Thermal, mechanical, optical and dielectric properties of piperazinium hydrogen phosphite monohydrate NLO single crystal

    Science.gov (United States)

    Rajkumar, R.; Praveen Kumar, P.

    2018-05-01

    Optical transparent crystal of piperazinium hydrogen phosphite monohydrate (PHPM) was grown by slow evaporation method. The grown crystal was characterized by single crystal X-ray diffraction analysis and the crystal belongs to monoclinic system. The functional groups present in PHPM crystal were confirmed by FTIR analysis. UV-Visible spectrum shows that the PHPM crystal is transparent in the visible region. The mechanical behavior of PHPM crystal was characterized by Vickers hardness test. Thermal stability of PHPM crystal was analyzed by thermogravimetric analysis. Dielectric studies were also carried out for the grown crystal. The third-order nonlinear parameters such as nonlinear refractive index and nonlinear absorption coefficient have been calculated using Z scan technique.

  13. Spectroscopic studies of dynamically compacted monoclinic ZrO2

    NARCIS (Netherlands)

    Maczka, M.; Lutz, E.T.G.; Verbeek, H.J.; Oskam, K.; Meijerink, A.; Hanuza, J.; Stuivinga, M.E.C.

    1999-01-01

    The properties of dynamically compacted monoclinic zirconia have been studied by X-ray powder diffraction, IR, Raman, EPR and luminescence spectroscopy. Compaction introduces a large number of defects into the sample, which leads to a broadening of the X-ray lines, and IR and Raman bands. Besides,

  14. Studies and Proposals for an Automatic Crystal Control System

    CERN Document Server

    Drobychev, Gleb; Khruschinsky, A A; Korzhik, Mikhail; Missevitch, Oleg; Oriboni, André; Peigneux, Jean-Pierre; Schneegans, Marc

    1997-01-01

    This document presents the status of the studies for an Automatic Crystal Control System ( ACCOS) performed since autumn 1995 for the CMS collaboration. Evaluation of a startstop method for light yield, light uniformity and decay time measurements of PbWO4 crystals is presented, as well as the first results obtained with a compact double-beam spectrophotometer for transverse transmission. Various overall schemes are proposed for an integrated set-up including crystal dimension measurement. The initial financial evaluationperformed is also given.

  15. Designing Robust Process Analytical Technology (PAT) Systems for Crystallization Processes: A Potassium Dichromate Crystallization Case Study

    DEFF Research Database (Denmark)

    Abdul Samad, Noor Asma Fazli Bin; Sin, Gürkan

    2013-01-01

    The objective of this study is to test and validate a Process Analytical Technology (PAT) system design on a potassium dichromate crystallization process in the presence of input uncertainties using uncertainty and sensitivity analysis. To this end a systematic framework for managing uncertaintie...

  16. Mitigating crystallization of saturated FAMES (fatty acid methyl esters) in biodiesel: 4. The phase behavior of 1,3-dioleoyl-2-palmitoyl glycerol – Methyl stearate binary system

    International Nuclear Information System (INIS)

    Mohanan, Athira; Bouzidi, Laziz; Narine, Suresh S.

    2016-01-01

    The present study examines the phase behavior of a model binary system made of OPO (1,3-dioleoyl-2-palmitoyl glycerol); a TAG (triacylglycerol) highly effective in depressing onset of crystallization of biodiesel, and MeS (methyl stearate); a prevalent saturated FAMEs (fatty acid methyl esters) in biodiesel. The thermal behavior, crystal structure and microstructure of the OPO/MeS mixtures were investigated with DSC (differential scanning calorimetry), XRD (X-ray diffraction) and PLM (polarized light microscope). The OPO/MeS system presented a phase diagram with peritectic and eutectic transitions. A simple thermodynamic modeling of the liquidus line indicated a relatively complex mixing behavior, and highlighted the prevailing effect of the peritectic compound on solubility. Different types of microstructures that were more or less influenced by MeS, OPO or/and compound microstructures were observed in the mixtures. They are associated with the crystal phases and the thermal transitions. Furthermore, MeS, OPO and compound crystal structures (monoclinic, orthorhombic and triclinic, respectively) served as templates for the crystal forms of the coexisting phases. The singularities in the liquidus line are attributed to chain length mismatch between the palmitic acid and the FAME (fatty acid methyl ester). The phase diagram achieved for OPO/MeS system is complete and can help in designing additive formulations to improve the cold flow behavior of biodiesel. - Highlights: • 1,3-dioleoyl-2-palmitoyl glycerol/methyl stearate (OPO/MeS) studied in detail. • Phase diagram with thermal transitions, polymorphism, microstructure achieved. • Phase trajectory singularities attributed to length mismatch of linear chains. • Mechanism for disruption of crystallization of biodiesel evidenced and explained.

  17. Crystallization of carbohydrate oxidase from Microdochium nivale

    International Nuclear Information System (INIS)

    Dušková, Jarmila; Dohnálek, Jan; Skálová, Tereza; Østergaard, Lars Henrik; Fuglsang, Claus Crone; Kolenko, Petr; Štěpánková, Andrea; Hašek, Jindřich

    2009-01-01

    Industrially used carbohydrate oxidase was successfully crystallized in several forms, diffraction data suitable for structural analysis were collected. Microdochium nivale carbohydrate oxidase was produced by heterologous recombinant expression in Aspergillus oryzae, purified and crystallized. The enzyme crystallizes with varying crystal morphologies depending on the crystallization conditions. Several different crystal forms were obtained using the hanging-drop vapour-diffusion method, two of which were used for diffraction measurements. Hexagon-shaped crystals (form I) diffracted to 2.66 Å resolution, with unit-cell parameters a = b = 55.7, c = 610.4 Å and apparent space group P6 2 22. Analysis of the data quality showed almost perfect twinning of the crystals. Attempts to solve the structure by molecular replacement did not give satisfactory results. Recently, clusters of rod-shaped crystals (form II) were grown in a solution containing PEG MME 550. These crystals belonged to the monoclinic system C2, with unit-cell parameters a = 132.9, b = 56.6, c = 86.5 Å, β = 95.7°. Data sets were collected to a resolution of 2.4 Å. The structure was solved by the molecular-replacement method. Model refinement is currently in progress

  18. crystal

    Science.gov (United States)

    Yu, Yi; Huang, Yisheng; Zhang, Lizhen; Lin, Zhoubin; Sun, Shijia; Wang, Guofu

    2014-07-01

    A Nd3+:Na2La4(WO4)7 crystal with dimensions of ϕ 17 × 30 mm3 was grown by the Czochralski method. The thermal expansion coefficients of Nd3+:Na2La4(WO4)7 crystal are 1.32 × 10-5 K-1 along c-axis and 1.23 × 10-5 K-1 along a-axis, respectively. The spectroscopic characteristics of Nd3+:Na2La4(WO4)7 crystal were investigated. The Judd-Ofelt theory was applied to calculate the spectral parameters. The absorption cross sections at 805 nm are 2.17 × 10-20 cm2 with a full width at half maximum (FWHM) of 15 nm for π-polarization, and 2.29 × 10-20 cm2 with a FWHM of 14 nm for σ-polarization. The emission cross sections are 3.19 × 10-20 cm2 for σ-polarization and 2.67 × 10-20 cm2 for π-polarization at 1,064 nm. The fluorescence quantum efficiency is 67 %. The quasi-cw laser of Nd3+:Na2La4(WO4)7 crystal was performed. The maximum output power is 80 mW. The slope efficiency is 7.12 %. The results suggest Nd3+:Na2La4(WO4)7 crystal as a promising laser crystal fit for laser diode pumping.

  19. Crystallization of aluminum hydroxide in the aluminum-air battery: Literature review, crystallizer design and results of integrated system tests

    Science.gov (United States)

    Maimoni, A.

    1988-03-01

    The literature on aluminum trihydroxide crystallization is reviewed and the implications of crystallization on the design and performance of the aluminum-air battery are illustrated. Results of research on hydrargillite crystallization under battery operating conditions at Alcoa Laboratories, Alcan Kingston Laboratories, and Lawrence Livermore National Laboratory are summarized and are applied to the design of an electrolyte management system using lamella settlers for clarification of the electrolyte and product separation. The design principles were validated in a series of experiments that, for the first time in the aluminum-air program, demonstrated continuous operation of an integrated system consisting of cells, crystallizer, and a product-removal system.

  20. Crystal structure and thermal property of polyethylene glycol octadecyl ether

    International Nuclear Information System (INIS)

    Meng, Jie-yun; Tang, Xiao-fen; Li, Wei; Shi, Hai-feng; Zhang, Xing-xiang

    2013-01-01

    Highlights: ► The crystal structure of C18En for n ≥ 20 is a monoclinic system. ► Polyethylene glycol octadecyl ether crystallizes perfectly. ► The number of repeat units has significant effect on the melting, crystallizing temperature and enthalpy. ► The thermal stable temperature increases rapidly with increasing the number of repeat unit. - Abstract: The crystal structure, phase change property and thermal stable temperature (T d ) of polyethylene glycol octadecyl ether [HO(CH 2 CH 2 O) n C 18 H 37 , C18En] with various numbers of repeat units (n = 2, 10, 20 and 100) as phase change materials (PCMs) were investigated using temperature variable Fourier transformed infrared spectroscopy (FTIR), wide-angle X-ray diffraction (XRD), differential scanning calorimetry (DSC), and thermogravimetric analysis (TG). C18En crystallizes perfectly at 0 °C; and the crystal structure for n ≥ 20 is a monoclinic system. The number of repeat units has great effect on the phase change properties of C18En. The thermal stable temperature increases rapidly with increasing the number of repeat units. They approach to that of PEG-2000 as the number of repeat units is more than 10. T d increases rapidly with increasing the number of repeat units. C18En are a series of promising polymeric PCMs

  1. On standardization of low symmetry crystal fields

    Science.gov (United States)

    Gajek, Zbigniew

    2015-07-01

    Standardization methods of low symmetry - orthorhombic, monoclinic and triclinic - crystal fields are formulated and discussed. Two alternative approaches are presented, the conventional one, based on the second-rank parameters and the standardization based on the fourth-rank parameters. Mainly f-electron systems are considered but some guidelines for d-electron systems and the spin Hamiltonian describing the zero-field splitting are given. The discussion focuses on premises for choosing the most suitable method, in particular on inadequacy of the conventional one. Few examples from the literature illustrate this situation.

  2. The finite-size effect in thin liquid crystal systems

    Science.gov (United States)

    Śliwa, I.

    2018-05-01

    Effects of surface ordering in liquid crystal systems confined between cell plates are of great theoretical and experimental interest. Liquid crystals introduced in thin cells are known to be strongly stabilized and ordered by cell plates. We introduce a new theoretical method for analyzing the effect of surfaces on local molecular ordering in thin liquid crystal systems with planar geometry of the smectic layers. Our results show that, due to the interplay between pair long-range intermolecular forces and nonlocal, relatively short-range, surface interactions, both orientational and translational orders of liquid crystal molecules across confining cells are very complex. In particular, it is demonstrated that the SmA, nematic, and isotropic phases can coexist. The phase transitions from SmA to nematic, as well as from nematic to isotropic phases, occur not simultaneously in the whole volume of the system but begin to appear locally in some regions of the LC sample. Phase transition temperatures are demonstrated to be strongly affected by the thickness of the LC system. The dependence of the corresponding shifts of phase transition temperatures on the layer number is shown to exhibit a power law character. This new type of scaling behavior is concerned with the coexistence of local phases in finite systems. The influence of a specific character of interactions of molecules with surfaces and other molecules on values of the resulting critical exponents is also analyzed.

  3. Photonic crystal resonator integrated in a microfluidic system

    DEFF Research Database (Denmark)

    Rodrigues de Sousa Nunes, Pedro André; Mortensen, Niels Asger; Kutter, Jörg Peter

    2008-01-01

    We report on a novel optofluidic system consisting of a silica-based 1D photonic crystal, integrated planar waveguides, and electrically insulated fluidic channels. An array of pillars in a microfluidic channel designed for electrochromatography is used as a resonator for on-column label...

  4. Epsilon Systems on Geometric Crystals of type A_n

    Directory of Open Access Journals (Sweden)

    Toshiki Nakashima

    2010-03-01

    Full Text Available We introduce an epsilon system on a geometric crystal of type A_n, which is a certain set of rational functions with some nice properties. We shall show that it is equipped with a product structure and that it is invariant under the action of tropical R maps.

  5. Continuous vacuum processing system for quartz crystal resonators

    International Nuclear Information System (INIS)

    Ney, R.J.; Hafner, E.

    1979-01-01

    An ultrahigh vacuum continuous cycle quartz crystal fabrication facility has been developed that assures an essentially contamination-free environment throughout the final manufacturing steps of the crystal unit. The system consists of five essentially tubular vacuum chambers that are interconnected through gate valves. The unplated crystal resonators, mounted in ceramic flatback frames and loaded on carrier trays, enter the vacuum system through an entrance air lock, are UV/ozone cleaned, baked at 300 0 C, plated to frequency, thermocompression sealed, and exit as completed crystal units through an exit air lock, while the bake, plate and seal chambers remain under continuous vacuum permanently. In-line conveyor belts are used, in conjunction with balanced vacuum manipulators, to move the resonator components to the various work stations. Unique high density, highly directional nozzle beam evaporation sources, capable of long term operation without reloading, are used for electroding the resonators simultaneously on both sides. The design goal for the system is a production rate of 200 units per 8 hour day; it is adaptable to automatic operation

  6. First principles study of LiAlO2: new dense monoclinic phase under high pressure

    Science.gov (United States)

    Liu, Guangtao; Liu, Hanyu

    2018-03-01

    In this work, we have systematically explored the crystal structures of LiAlO2 at high pressures using crystal structure prediction method in combination with the density functional theory calculations. Besides the reported α, β, γ, δ and ɛ-phases, here we propose a new monoclinic ζ-LiAlO2 (C2/m) structure, which becomes thermodynamically and dynamically stable above 27 GPa. It is found that the cation coordination number increases from 4 to 6 under compression. Consisting of the compact {LiO6} and {AlO6} octahedrons, the newly-discovered ζ-phase possesses a very high density. Further electronic calculations show that LiAlO2 is still an insulator up to 60 GPa, and its bandgap increases upon compression. The present study advances our understanding on the crystal structures and high-pressure phase transitions of LiAlO2 that may trigger applications in multiple areas of industry and provoke more related basic science research.

  7. Critical Time Crystals in Dipolar Systems.

    Science.gov (United States)

    Ho, Wen Wei; Choi, Soonwon; Lukin, Mikhail D; Abanin, Dmitry A

    2017-07-07

    We analyze the quantum dynamics of periodically driven, disordered systems in the presence of long-range interactions. Focusing on the stability of discrete time crystalline (DTC) order in such systems, we use a perturbative procedure to evaluate its lifetime. For 3D systems with dipolar interactions, we show that the corresponding decay is parametrically slow, implying that robust, long-lived DTC order can be obtained. We further predict a sharp crossover from the stable DTC regime into a regime where DTC order is lost, reminiscent of a phase transition. These results are in good agreement with the recent experiments utilizing a dense, dipolar spin ensemble in diamond [Nature (London) 543, 221 (2017)NATUAS0028-083610.1038/nature21426]. They demonstrate the existence of a novel, critical DTC regime that is stabilized not by many-body localization but rather by slow, critical dynamics. Our analysis shows that the DTC response can be used as a sensitive probe of nonequilibrium quantum matter.

  8. Purification, crystallization and preliminary X-ray diffraction studies of parakeet (Psittacula krameri) haemoglobin

    International Nuclear Information System (INIS)

    Jaimohan, S. M.; Naresh, M. D.; Arumugam, V.; Mandal, A. B.

    2009-01-01

    Parakeet (Psittacula krameri) haemoglobin has been purified and crystallized under low salt buffered conditions. Preliminary analysis of the crystal that belonged to monoclinic system (C2) is reported. Birds often show efficient oxygen management in order to meet the special demands of their metabolism. However, the structural studies of avian haemoglobins (Hbs) are inadequate for complete understanding of the mechanism involved. Towards this end, purification, crystallization and preliminary X-ray diffraction studies have been carried out for parakeet Hb. Parakeet Hb was crystallized as the met form in low-salt buffered conditions after extracting haemoglobin from crude blood by microcentrifugation and purifying the sample by column chromatography. Good-quality crystals were grown from 10% PEG 3350 and a crystal diffracted to about 2.8 Å resolution. Preliminary diffraction data showed that the Hb crystal belonged to the monoclinic system (space group C2), with unit-cell parameters a = 110.68, b = 64.27, c = 56.40 Å, β = 109.35°. Matthews volume analysis indicated that the crystals contained a half-tetramer in the asymmetric unit

  9. Study of alloy crystallization in systems undergoing peritectic transformations

    International Nuclear Information System (INIS)

    Psarev, V.I.; Kirij, V.G.; Kuznetsov, A.V.; Psareva, I.V.; Ivanov, A.L.

    1982-01-01

    Studies into Ge-Te, In-Te, Al-Mn, Sb-Zn, Sn-Au systems are carried out at melt cooling rates from 50 deg/h to 10 5 deg/h to establish regularities in stable and metastable crystallization of alloys undergoing peritectic transformations. Methods of metallographic, X-ray phase and X-ray diffraction analyses are used. Differentiation in types of peritectic transformations is made through their mechanisms under equilibrium and non-equilibrium crystallization conditions for various alloy systems. It is found out that ability to supercooling even at low or moderate cooling rates for Te-Ge and Te-In system melts can be one of the main indication of the possibility of amorphous alloy formation [ru

  10. Numerical study of slip system activity and crystal lattice rotation under wedge nanoindents in tungsten single crystals

    Science.gov (United States)

    Volz, T.; Schwaiger, R.; Wang, J.; Weygand, S. M.

    2018-05-01

    Tungsten is a promising material for plasma facing components in future nuclear fusion reactors. In the present work, we numerically investigate the deformation behavior of unirradiated tungsten (a body-centered cubic (bcc) single crystal) underneath nanoindents. A finite element (FE) model is presented to simulate wedge indentation. Crystal plasticity finite element (CPFE) simulations were performed for face-centered and body-centered single crystals accounting for the slip system family {110} in the bcc crystal system and the {111} slip family in the fcc system. The 90° wedge indenter was aligned parallel to the [1 ¯01 ]-direction and indented the crystal in the [0 1 ¯0 ]-direction up to a maximum indentation depth of 2 µm. In both, the fcc and bcc single crystals, the activity of slip systems was investigated and compared. Good agreement with the results from former investigations on fcc single crystals was observed. Furthermore, the in-plane lattice rotation in the material underneath an indent was determined and compared for the fcc and bcc single crystals.

  11. FRACTIONAL CRYSTALLIZATION TESTING WITH INTERIM PRETREATMENT SYSTEM FEEDS

    International Nuclear Information System (INIS)

    HERTING DL

    2008-01-01

    The fractional crystallization process was developed as a pretreatment method for saltcake waste retrieved from Hanford single-shell tanks (SST). The process separates the retrieved SST waste into a high-level waste stream containing the bulk of the radionuclides and a low-activity waste stream containing the bulk of the nonradioactive sodium salts. The Interim Pretreatment System project shifted the focus on pretreatment planning from SST waste to double-shell tank waste

  12. Aqueous-Phase Acetic Acid Ketonization over Monoclinic Zirconia

    Energy Technology Data Exchange (ETDEWEB)

    Cai, Qiuxia [Institute for Integrated Catalysis, Pacific Northwest; College; Lopez-Ruiz, Juan A. [Institute for Integrated Catalysis, Pacific Northwest; Cooper, Alan R. [Institute for Integrated Catalysis, Pacific Northwest; Wang, Jian-guo [College; Albrecht, Karl O. [Institute for Integrated Catalysis, Pacific Northwest; Mei, Donghai [Institute for Integrated Catalysis, Pacific Northwest

    2017-12-13

    The effect of aqueous phase on the acetic acid ketonization over monoclinic zirconia has been investigated using first-principles based density functional theory (DFT) calculations. To capture the aqueous phase chemistry over the solid zirconia catalyst surface, the aqueous phase is represented by 111 explicit water molecules with a liquid water density of 0.93 g/cm3 and the monoclinic zirconia is modeled by the most stable surface structure . The dynamic nature of aqueous phase/ interface was studied using ab initio molecular dynamics simulation, indicating that nearly half of the surface Zr sites are occupied by either adsorbed water molecules or hydroxyl groups at 550 K. DFT calculations show that the adsorption process of acetic acid from the liquid water phase to the surface is nearly thermodynamically neutral with a Gibbs free energy of -2.3 kJ/mol although the adsorption strength of acetic acid on the surface in aqueous phase is much stronger than in vapor phase. Therefore it is expected that the adsorption of acetic acid will dramatically affects aqueous phase ketonization reactivity over the monoclinic zirconia catalyst. Using the same ketonization mechanism via the β-keto acid intermediate, we have compared acetic acid ketonization to acetone in both vapor and aqueous phases. Our DFT calculation results show although the rate-determining step of the β-keto acid formation via the C-C coupling is not pronouncedly affected, the presence of liquid water molecules will dramatically affect dehydrogenation and hydrogenation steps via proton transfer mechanism. This work was financially supported by the United States Department of Energy (DOE)’s Bioenergy Technologies Office (BETO) and performed at the Pacific Northwest National Laboratory (PNNL). PNNL is a multi-program national laboratory operated for DOE by Battelle Memorial Institute. Computing time and advanced catalyst characterization use was granted by a user proposal at the William R. Wiley

  13. Inverse crystallization if Abrikosov vortex system at periodic pinning

    CERN Document Server

    Zyubin, M V; Kashurnikov, V A

    2002-01-01

    The vortex system in the quasi-two-dimensional HTSC plate is considered in the case of the periodic pinning. The M(H) magnetization curves by various values of the external magnetic field and different temperatures are calculated through the Monte Carlo method. It is shown that in the case of the periodic pinning the crystallization of the vortex system is possible by the temperature increase. A number of peculiarities conditioned by the impact of the pinning centers periodic lattice are identified on the magnetization curves. The pictures of the vortex distribution corresponding to various points on the M(H) curve are obtained

  14. Purification, crystallization and preliminary X-ray diffraction studies of parakeet (Psittacula krameri) haemoglobin.

    Science.gov (United States)

    Jaimohan, S M; Naresh, M D; Arumugam, V; Mandal, A B

    2009-10-01

    Birds often show efficient oxygen management in order to meet the special demands of their metabolism. However, the structural studies of avian haemoglobins (Hbs) are inadequate for complete understanding of the mechanism involved. Towards this end, purification, crystallization and preliminary X-ray diffraction studies have been carried out for parakeet Hb. Parakeet Hb was crystallized as the met form in low-salt buffered conditions after extracting haemoglobin from crude blood by microcentrifugation and purifying the sample by column chromatography. Good-quality crystals were grown from 10% PEG 3350 and a crystal diffracted to about 2.8 A resolution. Preliminary diffraction data showed that the Hb crystal belonged to the monoclinic system (space group C2), with unit-cell parameters a = 110.68, b = 64.27, c = 56.40 A, beta = 109.35 degrees . Matthews volume analysis indicated that the crystals contained a half-tetramer in the asymmetric unit.

  15. Anisotropy and phonon modes from analysis of the dielectric function tensor and the inverse dielectric function tensor of monoclinic yttrium orthosilicate

    Science.gov (United States)

    Mock, A.; Korlacki, R.; Knight, S.; Schubert, M.

    2018-04-01

    We determine the frequency dependence of the four independent Cartesian tensor elements of the dielectric function for monoclinic symmetry Y2SiO5 using generalized spectroscopic ellipsometry from 40-1200 cm-1. Three different crystal cuts, each perpendicular to a principle axis, are investigated. We apply our recently described augmentation of lattice anharmonicity onto the eigendielectric displacement vector summation approach [A. Mock et al., Phys. Rev. B 95, 165202 (2017), 10.1103/PhysRevB.95.165202], and we present and demonstrate the application of an eigendielectric displacement loss vector summation approach with anharmonic broadening. We obtain an excellent match between all measured and model-calculated dielectric function tensor elements and all dielectric loss function tensor elements. We obtain 23 Au and 22 Bu symmetry long-wavelength active transverse and longitudinal optical mode parameters including their eigenvector orientation within the monoclinic lattice. We perform density functional theory calculations and obtain 23 Au symmetry and 22 Bu transverse and longitudinal optical mode parameters and their orientation within the monoclinic lattice. We compare our results from ellipsometry and density functional theory and find excellent agreement. We also determine the static and above reststrahlen spectral range dielectric tensor values and find a recently derived generalization of the Lyddane-Sachs-Teller relation for polar phonons in monoclinic symmetry materials satisfied [M. Schubert, Phys Rev. Lett. 117, 215502 (2016), 10.1103/PhysRevLett.117.215502].

  16. Crystal structure and vibrational spectra of piperazinium bis(4-hydroxybenzenesulphonate) molecular-ionic crystal

    Science.gov (United States)

    Marchewka, M. K.; Pietraszko, A.

    2008-02-01

    The piperazinium bis(4-hydroxybenzenesulphonate) crystallizes from water solution at room temperature in P2 1/ c space group of monoclinic system. The crystals are built up of doubly protonated piperazinium cations and ionized 4-hydroxybenzenesulphonate anions that interact through weak hydrogen bonds of O-H⋯O and N-H⋯O type. Mutual orientation of anions is determined by non-conventional hydrogen bonds of C-H⋯π type. Room temperature powder FT IR and FT Raman measurements were carried out. The vibrational spectra are in full agreement with the structure obtained from X-ray crystallography. The big single crystals of the title salt can be grown.

  17. Performance of ACCOS, an automatic crystal quality control system for the PWO crystals of the CMS calorimeter

    CERN Document Server

    Auffray, Etiennette; Freire, M; Lecoq, P; Le Goff, J M; Marcos, R; Drobychev, G Yu; Missevitch, O V; Oskine, A; Zouevski, R F; Peigneux, J P; Schneegans, M

    2001-01-01

    Nearly 80000 PWO crystals for the CMS electromagnetic calorimeter will arrive at CERN/Geneva and INFN-ENEA/Rome between now and year 2004. The stringent specifications on their dimensions and optical quality have to be verified prior to their formal acceptation. Automatic systems for measuring the critical parameters of each crystal and recording them in a database have been designed and constructed. The first machine is now in stable operation at CERN. In this note, the performance of each instrument, based on the measurements on ~1000 pre-production crystals, is analysed in terms of stability and compared to the results of conventional benches. (9 refs).

  18. Unique Piezoelectric Properties of the Monoclinic Phase in Pb (Zr ,Ti )O3 Ceramics: Large Lattice Strain and Negligible Domain Switching

    Science.gov (United States)

    Fan, Longlong; Chen, Jun; Ren, Yang; Pan, Zhao; Zhang, Linxing; Xing, Xianran

    2016-01-01

    The origin of the excellent piezoelectric properties at the morphotropic phase boundary is generally attributed to the existence of a monoclinic phase in various piezoelectric systems. However, there exist no experimental studies that reveal the role of the monoclinic phase in the piezoelectric behavior in phase-pure ceramics. In this work, a single monoclinic phase has been identified in Pb (Zr ,Ti )O3 ceramics at room temperature by in situ high-energy synchrotron x-ray diffraction, and its response to electric field has been characterized for the first time. Unique piezoelectric properties of the monoclinic phase in terms of large intrinsic lattice strain and negligible domain switching have been observed. The extensional strain constant d33 and the transverse strain constant d31 are calculated to be 520 and -200 pm /V , respectively. These large piezoelectric coefficients are mainly due to the large intrinsic lattice strain, with very little extrinsic contribution from domain switching. The unique properties of the monoclinic phase provide new insights into the mechanisms responsible for the piezoelectric properties at the morphotropic phase boundary.

  19. Unique Piezoelectric Properties of the Monoclinic Phase in Pb(Zr,Ti)O_{3} Ceramics: Large Lattice Strain and Negligible Domain Switching.

    Science.gov (United States)

    Fan, Longlong; Chen, Jun; Ren, Yang; Pan, Zhao; Zhang, Linxing; Xing, Xianran

    2016-01-15

    The origin of the excellent piezoelectric properties at the morphotropic phase boundary is generally attributed to the existence of a monoclinic phase in various piezoelectric systems. However, there exist no experimental studies that reveal the role of the monoclinic phase in the piezoelectric behavior in phase-pure ceramics. In this work, a single monoclinic phase has been identified in Pb(Zr,Ti)O_{3} ceramics at room temperature by in situ high-energy synchrotron x-ray diffraction, and its response to electric field has been characterized for the first time. Unique piezoelectric properties of the monoclinic phase in terms of large intrinsic lattice strain and negligible domain switching have been observed. The extensional strain constant d_{33} and the transverse strain constant d_{31} are calculated to be 520 and -200  pm/V, respectively. These large piezoelectric coefficients are mainly due to the large intrinsic lattice strain, with very little extrinsic contribution from domain switching. The unique properties of the monoclinic phase provide new insights into the mechanisms responsible for the piezoelectric properties at the morphotropic phase boundary.

  20. Synthesis, crystal structure, physicochemical properties of hydrogen bonded supramolecular assembly of N,N-diethylanilinium-3, 5-dinitrosalicylate crystal

    Science.gov (United States)

    Rajkumar, M.; Chandramohan, A.

    2017-12-01

    An organic salt, N,N-diethylanilinium 3,5-dinitrosalicylate was synthesized and single crystals grown by employing the slow solvent evaporation solution growth technique in methanol-acetone (1:1) mixture. The electronic transitions of the salt crystal were studied by UV-Visible spectrum. The optical transmittance window and lower wavelength cut-off of grown crystal have been identified by UV-Vis-NIR studies. The FT-IR spectrum was recorded to confirm the presence of various functional groups in the grown crystal. 1H and 13C NMR spectrum were recorded to establish the molecular structure of the title crystal. Single crystal X-ray diffraction data indicated that the crystal belongs to monoclinic crystal system with P21/n space group. The thermal stability of the crystal was established by TG/DTA studies. The mechanical properties of the grown crystal were studied by Vickers' microhardness technique. The dielectric studies indicated that the dielectric constant and dielectric loss decrease exponentially with frequency at different temperatures.

  1. Initial testing of a Compact Crystal Positioning System for the TOPAZ Single-Crystal Diffractometer at the Spallation Neutron Source

    International Nuclear Information System (INIS)

    Frost, Matthew J.; Austin, Michael D.; Viola, Robert; Thomison, Jack; Carmen, Peter; Hoffmann, Christina; Miller, Echo M.; Mosier, Lisa B.; Overbay, Mark A.

    2009-01-01

    A precise, versatile, and automated method of orienting a sub-millimeter crystal in a focused neutron beam is required for e cient operation of the TOPAZ Single Crystal Di ractometer at the Spallation Neutron Source at Oak Ridge National Laboratory. To ful ll this need, a Compact Crystal Positioning System (CCPS) has been developed in collaboration with Square One Systems Design in Jackson, Wyoming. The system incorporates a tripod design with six vacuum-compatible piezoelectric linear motors capable of < 1 m resolution. National Instruments LabVIEW provides a means of system automation while at the same time accommodating the modular nature of the SNS sample environment control software for straightforward system integration. Initial results in a cryogenic test environment will be presented, as well as results from ambient tests performed at the Advanced Photon Source at Argonne National Laboratory.

  2. Crystal growth, defects, and mechanical and spectral properties of a novel mixed laser crystal Nd:GdYNbO{sub 4}

    Energy Technology Data Exchange (ETDEWEB)

    Ding, Shoujun; Dou, Renqin [Chinese Academy of Sciences, Anhui Institute of Optics and Fine Mechanics, Hefei, Anhui Province (China); University of Science and Technology of China, Hefei (China); Liu, Wenpeng; Zhang, Qingli; Peng, Fang; Luo, Jianqiao; Sun, Guihua; Sun, Dunlu [Chinese Academy of Sciences, Anhui Institute of Optics and Fine Mechanics, Hefei, Anhui Province (China)

    2017-01-15

    A mixed laser crystal of Nd-doped GYNO crystal was grown successfully by Czochralski method. The crystal belongs to monoclinic system with space group I2/a, the structural parameters are obtained by the X-ray Rietveld refinement method. The defects and dislocations along three crystallographic orientations were studied by using the chemical etching method with the phosphoric acid etchant. The mechanical properties (including hardness, yield strength, fracture toughness, and brittle index) of the crystal were estimated by Vickers hardness test. The transmission spectrum was measured at room temperature, and the absorption peaks were assigned. Spectral properties of the as-grown crystal were investigated by Judd-Ofelt theory, and the Judd-Ofelt intense parameters Ω{sub 2,4,6} were obtained to be 9.674 x 10{sup -20}, 2.092 x 10{sup -20}, and 4.061 x 10{sup -20} cm{sup 2}, respectively. (orig.)

  3. Ceramic fiber-reinforced monoclinic celsian phase glass-ceramic matrix composite material

    Science.gov (United States)

    Bansal, Narottam P. (Inventor); Dicarlo, James A. (Inventor)

    1994-01-01

    A hyridopolysilazane-derived ceramic fiber reinforced monoclinic celsian phase barium aluminum silicate glass-ceramic matrix composite material is prepared by ball-milling an aqueous slurry of BAS glass powder and fine monoclinic celsian seeds. The fibers improve the mechanical strength and fracture toughness and with the matrix provide superior dielectric properties.

  4. Reflection of P and SV waves at the free surface of a monoclinic ...

    Indian Academy of Sciences (India)

    R.Narasimhan(krishtel emaging)1461 1996 Oct 15 13:05:22

    The propagation of plane waves in an anisotropic elastic medium possessing monoclinic symmetry is discussed. The expressions for ... Keywords. Anisotropic medium; elastic waves; monoclinic half-space; reflection coefficients. Proc. Indian Acad. Sci. ...... In contrast, for C < 0, the angle of reflec- tion is less than the angle of ...

  5. A systematic framework for design of process monitoring and control (PAT) systems for crystallization processes

    DEFF Research Database (Denmark)

    Abdul Samad, Noor Asma Fazli Bin; Sin, Gürkan; Gernaey, Krist

    2013-01-01

    A generic computer-aided framework for systematic design of a process monitoring and control system for crystallization processes has been developed to study various aspects of crystallization operations.The systematic design framework contains a generic crystallizer modelling toolbox, a tool for...

  6. Hybrid optical security system using photonic crystals and MEMS devices

    Science.gov (United States)

    Ciosek, Jerzy; Ostrowski, Roman

    2017-10-01

    An important issue in security systems is that of selection of the appropriate detectors or sensors, whose sensitivity guarantees functional reliability whilst avoiding false alarms. Modern technology enables the optimization of sensor systems, tailored to specific risk factors. In optical security systems, one of the safety parameters considered is the spectral range in which the excitation signal is associated with a risk factor. Advanced safety systems should be designed taking into consideration the possible occurrence of, often multiple, complex risk factors, which can be identified individually. The hazards of concern in this work are chemical warfare agents and toxic industrial compounds present in the forms of gases and aerosols. The proposed sensor solution is a hybrid optical system consisting of a multi-spectral structure of photonic crystals associated with a MEMS (Micro Electro-Mechanical System) resonator. The crystallographic structures of carbon present in graphene rings and graphenecarbon nanotube nanocomposites have properties which make them desirable for use in detectors. The advantage of this system is a multi-spectral sensitivity at the same time as narrow-band selectivity for the identification of risk factors. It is possible to design a system optimized for detecting specified types of risk factor from very complex signals.

  7. Infrared studies of the monoclinic-tetragonal phase transition in Pb(Zr,Ti)O3 ceramics

    International Nuclear Information System (INIS)

    Guarany, C A; Pelaio, L H Z; Araujo, E B; Yukimitu, K; Moraes, J C S; Eiras, J A

    2003-01-01

    Recently, the observation of a new monoclinic phase in the PbZr 1-x Ti x O 3 (PZT) system in the vicinity of the morphotropic phase boundary was reported. Investigations of this new phase were reported using different techniques such as high-resolution synchrotron x-ray powder diffraction and Raman spectroscopy. In this work, the monoclinic → tetragonal phase transition in PbZr 0.50 Ti 0.50 O 3 ceramics was studied using infrared spectroscopy between 1000 and 400 cm -1 . The four possible ν 1 -stretching modes (Ti-O and Zr-O stretch) in the BO 6 octahedron in the ABO 3 structure of PZT in this region were monitored as a function of temperature. The lower-frequency mode ν 1 -(Zr-O) remains practically unaltered, while both intermediate ν 1 -(Ti-O) modes decrease linearly as temperature increases from 89 to 263 K. In contrast, the higher-frequency ν 1 -(Ti-O) and ν 1 -(Zr-O) modes present anomalous behaviour around 178 K. The singularity observed at this mode was associated with the monoclinic → tetragonal phase transition in PbZr 0.50 Ti 0.50 O 3 ceramics

  8. Synthesis of monoclinic potassium niobate nanowires that are stable at room temperature.

    Science.gov (United States)

    Kim, Seungwook; Lee, Ju-Hyuck; Lee, Jaeyeon; Kim, Sang-Woo; Kim, Myung Hwa; Park, Sungnam; Chung, Haegeun; Kim, Yong-Il; Kim, Woong

    2013-01-09

    We report the synthesis of KNbO(3) nanowires (NWs) with a monoclinic phase, a phase not observed in bulk KNbO(3) materials. The monoclinic NWs can be synthesized via a hydrothermal method using metallic Nb as a precursor. The NWs are metastable, and thermal treatment at ∼450 °C changed the monoclinic phase into the orthorhombic phase, which is the most stable phase of KNbO(3) at room temperature. Furthermore, we fabricated energy-harvesting nanogenerators by vertically aligning the NWs on SrTiO(3) substrates. The monoclinic NWs showed significantly better energy conversion characteristics than orthorhombic NWs. Moreover, the frequency-doubling efficiency of the monoclinic NWs was ∼3 times higher than that of orthorhombic NWs. This work may contribute to the synthesis of materials with new crystalline structures and hence improve the properties of the materials for various applications.

  9. Data analysis for lidar and quartz crystal microbalance systems

    Science.gov (United States)

    Kent, G. S.; Deepak, A.

    1985-01-01

    Results are presented of the analysis of data taken on the stratospheric aerosol, using lidar, Quartz Crystal Microbalance (QCM), and the SAGE and SAM II satellite systems. The main objective of the work reported has been to use the data, taken with the NASA-LaRC instruments to study the stratospheric effects of volcanic eruptions during the period between the launch of the SAGE and SAM II satellite systems and October 1980. Four significant volcanic eruptions, for which data are available, occurred during this period--Soufriere, Sierra Negra, Mt. St. Helens, and Ulawun. Data on these have been analyzed to determine the changes in stratospheric mass loading produced by the eruptions, and to study the dispersion of the newly injected material.

  10. Photo-, thermo- and optically stimulated luminescence of monoclinic zirconia

    Energy Technology Data Exchange (ETDEWEB)

    Kiisk, Valter, E-mail: valter.kiisk@ut.ee [Institute of Physics, University of Tartu, Ravila 14c, 50411 Tartu (Estonia); Puust, Laurits; Utt, Kathriin; Maaroos, Aarne; Mändar, Hugo [Institute of Physics, University of Tartu, Ravila 14c, 50411 Tartu (Estonia); Viviani, Erica; Piccinelli, Fabio [Department of Biotechnology, University of Verona, Strada Le Grazie 15, 37134 Verona (Italy); Saar, Rando; Joost, Urmas; Sildos, Ilmo [Institute of Physics, University of Tartu, Ravila 14c, 50411 Tartu (Estonia)

    2016-06-15

    We carried out a careful photoluminescence (PL) and thermoluminescence (TL) characterization of nominally pure monoclinic ZrO{sub 2} nanopowders subject to oxidative vs reductive annealing (up to 1450 °C). The two kinds of studied zirconia (sol-gel-prepared vs commercial powder) exhibited virtually identical 490 nm PL emission band and 280 nm PL excitation band with slight, but clearly detectable variations in the spectral shape. The TL glow peaks, recorded over the temperature range −100 to 300 °C, showed an interplay depending on the type and treatment of sample. There is a strong evidence that the −35 and 205 °C glow peaks are due to oxygen vacancies whereas the 5 °C glow peak may relate to oxygen interstitials and the 110 °C glow peak to surface defects. Although a number of distinct glow peaks emerge, the material still seems to contain a quasi-continuous distribution of trap depths. In comparison to TL, we also demonstrate effective optically stimulated luminescence (OSL) from this polymorph of ZrO{sub 2} under red and NIR illumination at ~1 W/cm{sup 2}. All traps responsible for the principal TL peaks were also found to be OSL-active, which widens the applied importance of the material.

  11. Growth and characterization of 2-Methylimidazolium D-tartrate single crystal

    Science.gov (United States)

    Srinivasan, T. P.; Anandhi, S.; Gopalakrishnan, R.

    2011-03-01

    Single crystal of 2-Methylimidazolium D-tartrate (2MImdT; C8N2O6H12) has been grown by slow evaporation solution growth technique at room temperature using mixed solvents of ethanol and deionized water. Single crystal X-ray diffraction study confirms that 2-Methylimidazolium D-tartrate belongs to monoclinic crystal system with non-centrosymmetric space group P21. The Fourier transform infrared spectrum of 2-Methylimidazolium D-tartrate reveals the presence of methyl and carboxyl functional groups in the compound. The mechanical properties of 2MImdT crystal were studied. The theoretical factor group analysis predicts 168 optical modes in the title compound. The dielectric behavior of 2MImdT crystals was studied at different frequencies and temperatures. Decomposition and melting point of 2MImdT were found using thermal measurements. SHG behavior of the title compound was demonstrated using Q-switched Nd:YAG laser.

  12. Electron diffraction and resistivity measurements on the one-dimensional orthorhombic and monoclinic structures of TaS3

    International Nuclear Information System (INIS)

    Roucau, C.; Ayroles, R.; Monceau, P.

    1980-01-01

    Electron diffraction patterns are obtained of the orthorhombic and monoclinic structures of TaS 3 . For the orthorhombic structure one set of superlattice spots is observed at (l+-0.5)a*, (m+-0.125)b*, (n+-0.25)c* below 210 K. For the monoclinic structure two sets of superlattice spots are observed, the first one at la*, (m+-0.253)b*, nc* below 240 K, the second one at (l+-0.5)a*, (m+-0.245)b*, (n+-0.5)c* below 160 K. Diffuse scattering lines are present for the two structures. Resistivity measurements are performed on crystals with the two structures which show strong increase of the resistivity indicating metal-semiconducting transitions at the same temperatures where the superlattice spots appear. These transitions are interpreted as successive Peierls transitions on the different types of chains of TaS 3 . Also electron diffraction patterns are shown of NbSe 3 at very low temperatures where the two charge density waves that occur at 145 and 59 K are formed. A comparison is given between TaS 3 and NbSe 3 . (author)

  13. Introducing uncertainty analysis of nucleation and crystal growth models in Process Analytical Technology (PAT) system design of crystallization processes.

    Science.gov (United States)

    Samad, Noor Asma Fazli Abdul; Sin, Gürkan; Gernaey, Krist V; Gani, Rafiqul

    2013-11-01

    This paper presents the application of uncertainty and sensitivity analysis as part of a systematic model-based process monitoring and control (PAT) system design framework for crystallization processes. For the uncertainty analysis, the Monte Carlo procedure is used to propagate input uncertainty, while for sensitivity analysis, global methods including the standardized regression coefficients (SRC) and Morris screening are used to identify the most significant parameters. The potassium dihydrogen phosphate (KDP) crystallization process is used as a case study, both in open-loop and closed-loop operation. In the uncertainty analysis, the impact on the predicted output of uncertain parameters related to the nucleation and the crystal growth model has been investigated for both a one- and two-dimensional crystal size distribution (CSD). The open-loop results show that the input uncertainties lead to significant uncertainties on the CSD, with appearance of a secondary peak due to secondary nucleation for both cases. The sensitivity analysis indicated that the most important parameters affecting the CSDs are nucleation order and growth order constants. In the proposed PAT system design (closed-loop), the target CSD variability was successfully reduced compared to the open-loop case, also when considering uncertainty in nucleation and crystal growth model parameters. The latter forms a strong indication of the robustness of the proposed PAT system design in achieving the target CSD and encourages its transfer to full-scale implementation. Copyright © 2013 Elsevier B.V. All rights reserved.

  14. Advanced excimer-based crystallization systems for production solutions

    International Nuclear Information System (INIS)

    Simon, F.; Brune, J.; Herbst, L.

    2006-01-01

    Line beam excimer laser annealing (ELA) is a well-known technique for thin Si-film crystallization and established in LTPS mass production. With introduction of sequential lateral solidification (SLS) some aspects such as crystalline quality, throughput and flexibility regarding the substrate size could be improved, but for OLED manufacturing still further process development is necessary. This paper discusses line beam ELA and SLS-techniques that might enable process engineers to make polycrystalline-silicon (poly-Si) films with a high degree of uniformity and quality as required for system on glass (SOG) and active matrix organic light emitting displays (AMOLED). Equipment requirements are discussed and compared to previous standards. SEM-images of process examples are shown in order to demonstrate the viability

  15. Synthesis and characterization of L-tyrosine hydrochloride crystals submitted to high and low temperatures

    Energy Technology Data Exchange (ETDEWEB)

    Santos, C.A.A.S.; Facanha Filho, P.F.; Ribeiro, L.H.L.; Victor, F.M.S.; Abreu, D.C.; Santos, A.O. dos; Carvalho, J.O.; Soares, R.A.; Sousa, J.C.F.; Lima, R.C.; Cavaignac, A.O. [Universidade Federal do Maranhao (UFMA), MA (Brazil)

    2016-07-01

    Full text: New materials are emerging and generate advances in nonlinear optics that studies the phenomena related to changes in optical properties when occurs interaction of light with the matter. Semi organic crystals present such properties. The goal is this work is to produce semi organic single crystal of L-tyrosine hydrochloride (LTHCl) and verify their thermal stability when subjected to high and low temperatures. The single crystals of LTHCl were produced for solubilization of amino acid L-tyrosine in hydrochloric acid using slow solvent evaporation technique at a constant temperature of 25 deg C. The X-ray diffraction (XRD) and refining by the Rietveld method were used to confirm the structure of the material. The thermal stability was investigated using DSC, TGA-DTA. The LTHCl crystal belongs to the monoclinic system, with two molecules per unit cell. The refinement by the Rietveld method showed good results with Rwp= 8.49% and Rp= 6.29% with S=1.13. Thermal analysis shown an endothermic event at about 160°C, which can be associated with phase transition occurred in LTHCl crystal. It was also observed that the crystal melting point occurs at a temperature of 230°C. No water of crystallization was found in the crystal structure, which was confirmed by Raman spectroscopy and thermal analysis. From the Raman spectroscopy experiments in function of temperature, no significant changes was observe in the behavior of vibrational normal modes between temperatures of -253 and 170 deg C. Finally, a monoclinic crystal system LTHCl is stable up to 160°C at high temperatures and -253°C at low temperatures. Therefore, our investigation has proved that LTHCl crystals can be used in this range of temperature without the lost of their nonlinear optical properties. (author)

  16. In situ TEM observation of the growth and decomposition of monoclinic W18O49 nanowires

    International Nuclear Information System (INIS)

    Chen, C L; Mori, H

    2009-01-01

    The growth of monoclinic W 18 O 49 nanowires by heat treatment of a tungsten filament at ∼873 K and the decomposition of these nanowires under 200 keV electron irradiation at ∼1023 K have been investigated using in situ transmission electron microscopy (TEM). In situ TEM observation of the growth confirmed the vapor-solid growth mechanism of the monoclinic W 18 O 49 nanowires. In situ irradiation experiments revealed the formation of metallic bcc tungsten from monoclinic W 18 O 49 nanowires under 200 keV electron irradiation.

  17. Phase coexistence in ferroelectric solid solutions: Formation of monoclinic phase with enhanced piezoelectricity

    Directory of Open Access Journals (Sweden)

    Xiaoyan Lu

    2016-10-01

    Full Text Available Phase morphology and corresponding piezoelectricity in ferroelectric solid solutions were studied by using a phenomenological theory with the consideration of phase coexistence. Results have shown that phases with similar energy potentials can coexist, thus induce interfacial stresses which lead to the formation of adaptive monoclinic phases. A new tetragonal-like monoclinic to rhombohedral-like monoclinic phase transition was predicted in a shear stress state. Enhanced piezoelectricity can be achieved by manipulating the stress state close to a critical stress field. Phase coexistence is universal in ferroelectric solid solutions and may provide a way to optimize ultra-fine structures and proper stress states to achieve ultrahigh piezoelectricity.

  18. Introducing uncertainty analysis of nucleation and crystal growth models in Process Analytical Technology (PAT) system design of crystallization processes

    DEFF Research Database (Denmark)

    Abdul Samad, Noor Asma Fazli Bin; Sin, Gürkan; Gernaey, Krist

    2013-01-01

    This paper presents the application of uncertainty and sensitivity analysis as part of a systematic modelbased process monitoring and control (PAT) system design framework for crystallization processes. For the uncertainty analysis, the Monte Carlo procedure is used to propagate input uncertainty...

  19. Regularity of solutions to the liquid crystals systems in R2 and R3

    International Nuclear Information System (INIS)

    Dai, Mimi; Qing, Jie; Schonbek, Maria

    2012-01-01

    In this paper, we establish regularity and uniqueness for solutions to density dependent nematic liquid crystals systems. The results presented extend the regularity and uniqueness for constant density liquid crystals systems, obtained by Lin and Liu (1995 Commun. Pure Appl. Math. XLVIII 501–37)

  20. Effect of Metal Dopant on Ninhydrin—Organic Nonlinear Optical Single Crystals

    Directory of Open Access Journals (Sweden)

    R. S. Sreenivasan

    2013-01-01

    Full Text Available In the present work, metal (Cu2+-substituted ninhydrin single crystals were grown by slow evaporation method. The grown crystals have been subjected to single crystal XRD, powder X-ray diffraction, FTIR, dielectric and SHG studies. Single crystal X-ray diffraction analysis reveals that the compound crystallizes in monoclinic system with noncentrosymmetric space group P21 with lattice parameters a=11.28 Å, b=5.98 Å, c=5.71 Å, α=90∘, β=98.57, γ=90∘, and V=381 (Å3, which agrees very well with the reported value. The sharp and strong peaks in the powder X-ray diffraction pattern confirm the good crystallinity of the grown crystals. The presence of dopants marginally altered the lattice parameters without affecting the basic structure of the crystal. The UV-Vis transmittance spectrum shows that the crystal has a good optical transmittance in the entire visible region with lower cutoff wavelength 314 nm. The vibrational frequencies of various functional groups in the crystals have been derived from FT-IR analysis. Based on the shifts in the vibrations, the presence of copper in the lattice of the grown crystal is clearly established from the pure ninhydrin crystals. Both dielectric constant and dielectric loss decrease with the increase in frequency. The second harmonic generation efficiency was measured by employing powder Kurtz method.

  1. Crystal growth, characterization and theoretical studies of 4-aminopyridinium picrate

    Science.gov (United States)

    Aditya Prasad, A.; Muthu, K.; Rajasekar, M.; Meenatchi, V.; Meenakshisundaram, S. P.

    2015-01-01

    Single crystals of 4-aminopyridinium picrate (APP) were grown by slow evaporation of a mixed solvent system methanol-acetone (1:1, v/v) containing equimolar quantities of 4-aminopyridine and picric acid. Structure is elucidated by single crystal XRD analysis and the crystal belongs to monoclinic system with four molecules in the unit cell (space group P21/c) and the cell parameter values are, a = 8.513 Å (±0.015), b = 11.33 Å (±0.02), c = 14.33 Å (±0.03) and β = 104.15° (±0.019), V = 1340 A3 (±6) with refined R factors R1 = 0.0053 and wR2 = 0.0126. The electron density mapping is interpreted to find coordinates for each atom in the crystallized molecules. The various functional groups present in the molecule are confirmed by FT-IR analysis. UV-visible spectral analysis was used to determine the band gap energy of 4-aminopyridinium picrate. Powder X-ray diffraction pattern reveals the crystallinity of the as-grown crystal and it closely resembles the simulated XRD from the single crystal XRD analysis. Scanning electron microscopy reveals the surface morphology of the grown crystal. Optimized geometry is derived by Hartree-Fock theory calculations and the first-order molecular hyperpolarizability (β), theoretically calculated bond length, bond angles and excited state energy from theoretical UV-vis spectrum were estimated.

  2. Crystal field and magnetocrystalline anisotropy in various crystalline systems

    International Nuclear Information System (INIS)

    Adam, S.A.

    1983-01-01

    Systematic derivation of the one-perticle crystal field Hamiltonians is given for all possible site symmetries in crystals. Distinct parametrizations are found to occur for the eleven Laue-symmetry groups. The functional dependence of the Hamiltonian on the choice of the coordinate axes is also investigated. A general method is developed for the derivation of the one-particle crYstal field potential characteristic of a given crystallographic symmetry, for arbitrary effective interatomic forces. Calculations performed for cubic and hexagonal structures lead to the standard representations in spherical harmonics with the coefficients given, however, by power series of rsup(n) rather than by simgle rsup(n) terms as obtained within the usual hypothesis of Coulombian interatomic forces. This result has implications on the interpretation of some theoretical and experimental data. Theoretical results are obtained for the crystal field coefficients which enable us to develop an approach to the use of the crystal field data for the derivation of information on the effective interatomic forces in crystals. The method is applied to the magnetic Sm 3+ ion in SmCo 5 , and it is shown to provide valuable results both for the effective interatomic potential and for the consistency of various sets of crystal field parameters previously proposed in the literature. Maqnetocrystalline anisotropy of the rare-earth intermetallic compounds are discussed. Single-ion anisotropy model is used for SmCo 5 and the theoreticalpr predictions are compared with the experimental data. (author)

  3. FT-IR reflection spectra of single crystals: resolving phonons of different symmetry without using polarised radiation

    Directory of Open Access Journals (Sweden)

    METODIJA NAJDOSKI

    2000-07-01

    Full Text Available Fourier-transform infrared (FT-IR reflection spectra, asquired at nearnormal incidence, were recorded from single crystals belonging to six crystal systems: CsCr(SO42.12H2O (alum, cubic, K2CuCl2·2H2O (Mitscherlichite, tetragonal, CaCO3 (calcite, hexagonal, KHSO4 (mercallite, orthorhombic, CaSO4·2H2O (gypsum, monoclinic and CuSO4·5H2O (chalcantite, triclinic. The acquired IR reflection spectra were further transformed into absorption spectra, employing the Kramers-Kronig transformation. Except for the cubic alums, the spectra strongly depend on the crystal face from which they were recorded; this is a consequence of anisotropy. Phonons of a given symmetry (E-species, in tetragonal/hexagonal and B-species, in monoclinic crystals may be resolved without using a polariser. The spectrum may be simplified in the case of an orthorhombic crystal, as well. The longitudinal-optical (LO and transversal-optical (TO mode frequencies were calculated in the case of optically isotropic and the simplified spectra of optically uniaxial crystals.

  4. The effect of crystal symmetry on the maximum polarization of polycrystalline ferroelectric materials

    International Nuclear Information System (INIS)

    Jones, Jacob L.

    2010-01-01

    In polycrystalline ceramics, the degree of domain orientation in all possible crystal orientations contributes to the total realizable polarization. The extent to which domains are oriented towards an applied field can be described by a polarization distribution function. Such representations are calculated and presented in the present work for several different crystal systems including monoclinic symmetries that exhibit a polarization rotation mechanism. The relationship between the polarization distribution functions and the attainable macroscopic polarization is also developed for polycrystalline ceramics that are initially randomly oriented. In these cases, polarization rotation allows a significant degree of preferred orientation parallel to the electric field (>1000 multiples of a random distribution). However, the fraction of single crystal polarization that can be achieved (97.5%) is only marginally better than those of higher crystal symmetry.

  5. Properties of the Sodium Naproxen-Lactose-Tetrahydrate Co-Crystal upon Processing and Storage

    DEFF Research Database (Denmark)

    Sovago, Ioana; Wang, Wenbo; Qiu, Danwen

    2016-01-01

    naproxen-lactose-tetrahydrate co-crystal and the co-amorphous mixture of sodium, naproxen, and lactose was investigated. The structure of the co-crystal is described using single-crystal X-ray diffraction. The structural analysis revealed a monoclinic lattice, space group P21, with the asymmetric unit...... containing one molecule of lactose, one of naproxen, sodium, and four water molecules. Upon heating, it was observed that the co-crystal transforms into a co-amorphous system due to the loss of its crystalline bound water. Dehydration and co-amorphization were studied using synchrotron X-ray radiation...... and thermogravimetric analysis (TGA). Subsequently, different processing techniques (ball milling, spray drying, and dehydration) were used to prepare the co-amorphous mixture of sodium, naproxen, and lactose. X-ray powder diffraction (XRPD) revealed the amorphous nature of the mixtures after preparation. Differential...

  6. Compact TXRF system using doubly curved crystal optics

    International Nuclear Information System (INIS)

    Chen, Z.W.

    2000-01-01

    Doubly curved crystal optics can provide large collection solid angle from a small x-ray source but were difficult to be fabricated in the past. The recent innovative doubly curved crystal optic technology provides accurate bending figure of thin crystal and produces high performance doubly curved crystal optics. The high quality doubly curved crystal can increase the intensity of the primary beam significantly for total reflection x-ray fluorescence application based on a low power x-ray source. In this report, toroidal Si(220) crystals are used to focused Cu Kα and Mo Kα x-rays from low power compact x-ray tubes that have maximum power setting at 50 kV and 1 mA. With a slit aperture to control the convergent angle, a fan Cu Kα1 beam with 15 degree x 0.2 degree convergent angles is obtained for TXRF excitation. Similarly, a fan Mo Kα1 beam with 6 degree x 0.1 degree convergent angles is used for high energy excitation. Si wafer based TXRF samples will be prepared and measured using this technique and the experimental data. (author)

  7. Monoclinic Cc-phase stabilization in magnetically diluted lead free Na1/2Bi1/2TiO3—Evolution of spin glass like behavior with enhanced ferroelectric and dielectric properties

    Science.gov (United States)

    Thangavelu, Karthik; Asthana, Saket

    2015-09-01

    The effect of magnetic cation substitution on the phase stabilization, ferroelectric, dielectric and magnetic properties of a lead free Na0.5Bi0.5TiO3 (NBT) system prepared by O2 atmosphere solid state sintering were studied extensively. Cobalt (Co) was chosen as the magnetic cation to substitute at the Ti-site of NBT with optimized 2.5 mol%. Rietveld analysis of x-ray diffraction data favours the monoclinic Cc phase stabilization strongly rather than the parent R3c phase. FE-SEM micrograph supports the single phase characteristics without phase segregation at the grain boundaries. The stabilized Cc space group was explained based on the collective local distortion effects due to spin-orbit stabilization at Co3+ and Co2+ functional centres. The phonon mode changes as observed in the TiO6 octahedral modes also support the Cc phase stabilization. The major Co3+-ion presence was revealed from corresponding crystal field transitions observed through solid state diffuse reflectance spectroscopy. The enhanced spontaneous polarization (Ps) from ≅38 μC cm-2 to 45 μC cm-2 could be due to the easy rotation of polarization vector along the {(1\\bar{1}0)}{{pc}} in Cc phase. An increase in static dielectric response (ɛ) from ɛ ≅ 42 to 60 along with enhanced diffusivity from γ ≅ 1.53 to 1.75 was observed. Magneto-thermal irreversibility and their magnetic field dependent ZFC/FC curves suggest the possibility of a spin glass like behaviour below 50 K. The monoclinic Cc phase stabilization as confirmed from structural studies was well correlated with the observed ferroic properties in magnetically diluted NBT.

  8. A Robust Process Analytical Technology (PAT) System Design for Crystallization Processes

    DEFF Research Database (Denmark)

    Abdul Samad, Noor Asma Fazli Bin; Sin, Gürkan; Gernaey, Krist

    2013-01-01

    A generic computer-aided framework for systematic design of a process monitoring and control system for crystallization processes has been developed to study various aspects of crystallization operations. The design framework contains a generic multidimensional modelling framework, a tool for gen...

  9. Crystallization of Enzyme IIB of the Cellobiose-specific Phosphotransferase System of Escherichia coli

    NARCIS (Netherlands)

    van Montfort, Robert; Pijning, Tjaard; Kalk, Kornelis; Schuurman-Wolters, Gea K.; Reizer, Jonathan; Safer Jr., Milton H.; Robillard, George; Dijkstra, Bauke W.

    1994-01-01

    Crystals of enzyme IIB of the cellobiose-specific phosphotransferase system have been obtained from 15% polyethylene glycol 4000 using both streak-seeding and macroseeding techniques at 4°. Crystals were grown with the hanging drop method of vapour diffusion. Addition of 2-propanol and

  10. Crystallization study of amorphous system Fe84-xWxB16 (x = 3;5)

    International Nuclear Information System (INIS)

    Novakova, A.A.; Sidorova, G.V.; Kiseleva, T.Yu.; Szasz, A.

    1992-01-01

    A complex study of the crystallization process of the amorphous system was carried out by Moessbauer spectroscopy, X-ray diffraction and DTA. Alloy samples crystallized at 600deg C contain the following phases: α-Fe, Fe 3 B and solid solution (Fe, W) 3 B. (orig.)

  11. Choice of cooling regime of the superconducting magnetic system of the ''Crystal-2'' torsatron

    International Nuclear Information System (INIS)

    Glasov, B.V.; Druj, O.S.; Kurnosov, V.I.; Skibenko, E.I.; Yuferov, V.B.

    1981-01-01

    General requirements to a system of cryogenic cooling of superconducting magnetic systems (SMS) are formulated. Distributions of the value of thermal stresses about the temperature range are obtained for basic construction materials of SMS ''Crystal-2'' torsatron. Concrete circuits of SMS cryoprovision are considered. Values of specific and total heat capacity of the system, specific consumption of liquid are determined taking into consideration constructional peculiarities of SMS of''Crystal-2'' plant. Efficiency of different ways of SMS cooling are estimated, dynamical dependences of cooling and heating of SMS of the ''Crystal-2'' plant are obtained taking this into consideration [ru

  12. Temperature dependent emission characteristics of monoclinic YBO{sub 3}: Eu{sup 3+}/Tb{sup 3+} phosphor

    Energy Technology Data Exchange (ETDEWEB)

    Sharma, Suchinder K., E-mail: suchindersharma@gmail.com [AMO-Physics Division, Physical Research Laboratory, Navrangpura, Ahmedabad 380009 (India); Malik, M. Manzar [Department of Physics, Maulana Azad National Institute of Technology (MANIT), Bhopal (India)

    2016-05-15

    YBO{sub 3}:Eu{sup 3+}/Tb{sup 3+} phosphor samples synthesized by modified combustion method are studied in the present work using powder X-ray diffraction, UV–visible absorption spectroscopy, X-ray excited luminescence spectroscopy and optical parametric oscillator (OPO) based laser excited emission spectroscopy. The temperature dependence of luminescence emission is also studied. The structural analysis suggests that the samples possess monoclinic structure with C2/c space group. The emission maximum was excitation wavelength dependent and prominent emission was observed at 593 nm (241 nm excitation) and 613 nm (300 nm excitation) for YBO{sub 3}:Eu{sup 3+} samples. The prominent magnetic/ electric (593/613 nm) dipole-moment allowed transitions are attributed to the presence of Eu{sup 3+} at different sites. For YBO{sub 3}:Tb{sup 3+} phosphor, 543 nm emission was prominent and had no impact of the cite symmetry. The increase in PL intensity in Eu{sup 3+} doped samples above 225 K is associated with the carrier mobility. An energy level scheme showing the positions of the 4f and 5d energy levels of all divalent and trivalent lanthanide ions relative to the valence and conduction band of the YBO{sub 3} has been constructed opening the possibility of using YBO{sub 3} for other interesting applications. - Highlights: • Synthesis of YBO{sub 3} by modified combustion method using glycine as fuel. • Crystallization in monoclinic phase (rarely investigated). • Eu and Tb doping and investigation of temperature dependent PL. • VRBE diagram generated in YBO{sub 3} to develop new optical materials.

  13. Review of aragonite and calcite crystal morphogenesis in thermal spring systems

    Science.gov (United States)

    Jones, Brian

    2017-06-01

    Aragonite and calcite crystals are the fundamental building blocks of calcareous thermal spring deposits. The diverse array of crystal morphologies found in these deposits, which includes monocrystals, mesocrystals, skeletal crystals, dendrites, and spherulites, are commonly precipitated under far-from-equilibrium conditions. Such crystals form through both abiotic and biotic processes. Many crystals develop through non-classical crystal growth models that involve the arrangement of nanocrystals in a precisely controlled crystallographic register. Calcite crystal morphogenesis has commonly been linked to a ;driving force;, which is a conceptual measure of the distance of the growth conditions from equilibrium conditions. Essentially, this scheme indicates that increasing levels of supersaturation and various other parameters that produce a progressive change from monocrystals and mesocrystals to skeletal crystals to crystallographic and non-crystallographic dendrites, to dumbbells, to spherulites. Despite the vast amount of information available from laboratory experiments and natural spring systems, the precise factors that control the driving force are open to debate. The fact that calcite crystal morphogenesis is still poorly understood is largely a reflection of the complexity of the factors that influence aragonite and calcite precipitation. Available information indicates that variations in calcite crystal morphogenesis can be attributed to physical and chemical parameters of the parent water, the presence of impurities, the addition of organic or inorganic additives to the water, the rate of crystal growth, and/or the presence of microbes and their associated biofilms. The problems in trying to relate crystal morphogenesis to specific environmental parameters arise because it is generally impossible to disentangle the controlling factor(s) from the vast array of potential parameters that may act alone or in unison with each other.

  14. On a hyperbolic system arising in liquid crystals modeling

    Czech Academy of Sciences Publication Activity Database

    Feireisl, Eduard; Rocca, E.; Schimperna, G.; Zarnescu, A.

    2018-01-01

    Roč. 15, č. 1 (2018), s. 15-35 ISSN 0219-8916 EU Projects: European Commission(XE) 320078 - MATHEF Institutional support: RVO:67985840 Keywords : dissipative solution * liquid crystal * weak-strong uniqueness Subject RIV: BA - General Mathematics OBOR OECD: Pure mathematics Impact factor: 0.940, year: 2016 https://www.worldscientific.com/doi/abs/10.1142/S0219891618500029

  15. Thermodynamics of the tetragonal to monoclinic phase transformation in constrained zirconia microcrystals

    International Nuclear Information System (INIS)

    Garvie, R.C.; Swain, M.V.

    1985-01-01

    End-point thermodynamic analyses were made of the tetragonal to monoclinic transformation (t -> m) occurring in ZrO 2 precipitates in a Ca-PSZ alloy and particles in Al 2 O 3 -ZrO 2 composites. Calculated plots of the reciprocal critical size for transformation temperature were in excellent agreement with experiment data for both systems. Contributions to the total free energy change included bulk chemical, dilatational and residual shear strain energies and also interfacial energies. The latter term consisted of contributions from the change in the chemical surface free energy, the presence of twin boundaries in the precipitate (particle) - matrix interfacial energy. The major impediment to the transformation was the shear strain energy which could not be reduced sufficiently by twinning alone. The t -> m reaction proceeded spontaneously when the energy barrier was reduced by the response of the particle - matrix interface. The response comprised loss of coherency and grain boundary microcracking for the Ca/PSZ and Al 2 O 3 -ZrO 2 alloys, respectively. These results are in accord with recent suggestions that either a stress-free strain or a free surface is a necessary condition for the initiation of a martensitic transformation. (author)

  16. Vickers microhardness studies on solution-grown single crystals of potassium boro-succinate

    Science.gov (United States)

    Lakshmipriya, M.; Rajan Babu, D.; Ezhil Vizhi, R.

    2015-02-01

    The semiorganic crystals of potassium boro-succinate (KBS) were grown by slow evaporation method. KBS crystallizes in monoclinic system which was confirmed by powder XRD analysis. Vickers microhardness study has been carried out over a load range of 25-100 g. The Vickers hardness numbers (Hv) of the material increases as the load increases so the material is suitable for device fabrication. The Meyer index 'n' is estimated to be greater than 1.6, the crystal system belongs to the soft material category. The elastic stiffness coefficient, c11, has also been calculated using Wooster's empirical relation from the hardness data. The fracture toughness values 'Kc', determined from measurements of crack lengths, were estimated to be 0.15166 MN/m3/2. The brittleness indices 'Bi' were estimated as 276 m-1/2.

  17. The Tl{sub 2}S–PbS–SiS{sub 2} system and the crystal and electronic structure of quaternary chalcogenide Tl{sub 2}PbSiS{sub 4}

    Energy Technology Data Exchange (ETDEWEB)

    Mozolyuk, M.Y.; Piskach, L.V. [Department of Inorganic and Physical Chemistry, Lesya Ukrainka Eastern European National University, 13 Voli Avenue, 43025, Lutsk (Ukraine); Fedorchuk, A.O. [Department of Inorganic and Organic Chemistry, Lviv National University of Veterinary Medicine and Biotechnologies, 50 Pekarska Street, 79010, Lviv (Ukraine); Olekseyuk, I.D.; Parasyuk, O.V. [Department of Inorganic and Physical Chemistry, Lesya Ukrainka Eastern European National University, 13 Voli Avenue, 43025, Lutsk (Ukraine); Khyzhun, O.Y., E-mail: khyzhun@ipms.kiev.ua [Frantsevych Institute for Problems of Materials Science, National Academy of Sciences of Ukraine, 3 Krzhyzhanivsky Street, 03142, Kyiv (Ukraine)

    2017-07-01

    Chalcogenides of the quasi-ternary system Tl{sub 2}S–PbS–SiS{sub 2} were synthesized in the evacuated silica ampoules by the melting and annealing technique. Phase equilibria in the system was investigated by XRD method. Isothermal section of the system was studied, and two intermediate quaternary phases were discovered to exist (Tl{sub 2}PbSiS{sub 4}, ∼Tl{sub 2}PbSi{sub 3}S{sub 8}). The quasi-binary section Tl{sub 2}SiS{sub 3}–PbS was investigated by DTA. Its phase diagram was constructed, and it was established that the equimolar compound melts incongruently at 818 K. The crystal structure of the quaternary compound Tl{sub 2}PbSiS{sub 4} was determined by X-ray powder diffraction. It crystallizes in the monoclinic space group P2{sub 1}/a with the unit-cell parameters a = 8.8141(4), b = 9.0150(5), c = 10.4383(5) Å, and β = 94.490(4)° (Tl{sub 2}PbGeS{sub 4} structure type). Reliability factors calculated in the isotropic approximation were found to be R{sub I} = 0.0564 and R{sub P} = 0.1070. The Tl{sub 2}PbSiS{sub 4} single crystal was tested with X-ray photoelectron spectroscopy. In particular, the XPS core-level and valence-band spectra were recorded for pristine and Ar{sup +}-ion bombarded surfaces of Tl{sub 2}PbSiS{sub 4}. The Tl{sub 2}PbSiS{sub 4} single crystal was found to be rather stable with respect to Ar{sup +}-ion irradiation. We have also measured the X-ray emission band depicting the energy distribution of mainly the S 3p states and compared it on a common energy scale with the XPS valence-band spectrum of the Tl{sub 2}PbSiS{sub 4} crystal. The above comparison indicates that the S 3p states contribute substantively in the upper portion of the valence band of Tl{sub 2}PbSiS{sub 4}, with their significant contributions in other portions of the valence-band region. - Highlights: • Chalcogenides of the quasi-ternary system Tl{sub 2}S–PbS–SiS{sub 2} were synthesized. • Two intermediate quaternary phases were discovered to exist (Tl

  18. The crystal structure of scandium dyhydrate triglycolate

    International Nuclear Information System (INIS)

    Dukareva, L.M.; Antishkina, A.S.; Porai-Koshits, M.A.; Ostrikova, V.N.; Arkhangel'skij, I.V.; Amanov, A.Z.

    1978-01-01

    The structure of colorless crystals of scandium glycolate dehydrate Sc(CH 2 OHCOO) 3 x2H 2 O, synthesized at the chemical department of MSU has been investigated. Parameters of the monoclinic lattice are determined according to roentgenograms of swing and Kforograms and are specified using the DRON-1 diffractor: a=14.624-+0.005 A; b=13.052-+0.003 A; c=5.730+-0.003 A; γ=96.26 deg+-0.01 deg; rhosub(exper.)=1.09 g/cm 3 ; Z=4; Sp.=P 2/b. Experimental photographic data are obtained using the KFOR chamber. Scannings of the layer lines h anti Ko-h anti K4, containing 742 independent reflexes are taken. Deciphering of the structure is carried out by means of analysis of the Paterson functions distribution and conventional and differential electron densities. Description of the system is presented

  19. Crystal structure and thermal behavior of KB3O6

    International Nuclear Information System (INIS)

    Bubnova, R.S.; Fundamenskij, V.S.; Filatov, S.K.; Polyakova, I.G.

    2004-01-01

    The structure of potassium triborate prepared in metastable state by crystallization from melt at ∼ 800 deg C was studied by the method of X-ray diffraction analysis. It was ascertained that KB 3 O 6 belongs to monoclinic crystal system, space group P2 1 /c, a = 9.319(1), b = 6.648(1), c = 21.094(2) A, β = 94.38(1) deg, Z = 12. The compound is referred to a new structural type. Anion of the structure is a single boron-oxygen frame formed by three independent rigid triborate rings of [B 3 O 5 ] - , each of them consisting of two BO 3 triangles and BO 4 tetrahedron. Phase transformations during KB 3 O 6 heating up to 800 deg C, as well as thermal expansion in the range of 20-650 deg C, were studied [ru

  20. Neutron interrogation systems using pyroelectric crystals and methods of preparation thereof

    Science.gov (United States)

    Tang, Vincent; Meyer, Glenn A.; Falabella, Steven; Guethlein, Gary; Rusnak, Brian; Sampayan, Stephen; Spadaccini, Christopher M.; Wang, Li-Fang; Harris, John; Morse, Jeff

    2017-08-01

    According to one embodiment, an apparatus includes a pyroelectric crystal, a deuterated or tritiated target, an ion source, and a common support coupled to the pyroelectric crystal, the deuterated or tritiated target, and the ion source. In another embodiment, a method includes producing a voltage of negative polarity on a surface of a deuterated or tritiated target in response to a temperature change of a pyroelectric crystal, pulsing a deuterium ion source to produce a deuterium ion beam, accelerating the deuterium ion beam to the deuterated or tritiated target to produce a neutron beam, and directing the ion beam onto the deuterated or tritiated target to make neutrons using a voltage of the pyroelectric crystal and/or an HGI surrounding the pyroelectric crystal. The directionality of the neutron beam is controlled by changing the accelerating voltage of the system. Other apparatuses and methods are presented as well.

  1. Characterization of molecular associations involving L-ornithine and α-ketoglutaric acid: crystal structure of L-ornithinium α-ketoglutarate.

    Science.gov (United States)

    Allouchi, H; Céolin, R; Berthon, L; Tombret, F; Rietveld, I B

    2014-07-01

    The crystal structure of L-ornithinium α-ketoglutarate (C5H13N2O2, C5H5O5) has been solved by direct methods using single crystal X-ray diffraction data. It crystallizes in the monoclinic system, space group P21, unit cell parameters a=15.4326(3), b=5.2015(1), c=16.2067(3) Å and β=91.986(1)°, containing two independent pairs of molecular ions in the asymmetric unit. An extensive hydrogen-bond network and electrostatic charges due to proton transfer provide an important part of the cohesive energy of the crystal. The conformational versatility of L-ornithine and α-ketoglutaric acid is illustrated by the present results and crystal structures available from the Cambridge Structural Database. Copyright © 2014 Elsevier Masson SAS. All rights reserved.

  2. The structural, microhardness and thermal properties of a semiorganic NLO crystal: Lithium paranitrophenolate trihydrate (NO2-C6H4-OLi.3H2O)

    International Nuclear Information System (INIS)

    Boaz, B. Milton; Raman, P. Santhana; Raja, S. Xavier Jesu; Das, S. Jerome

    2005-01-01

    The crystallographic parameters, morphology, microhardness anisotropy and thermal properties including differential thermal analysis (DTA), thermo gravimetric analysis (TGA) of a new nonlinear optical material lithium paranitrophenolate trihydrate (NPLi.3H 2 O) are reported. The single crystals of NPLi.3H 2 O show effective phase matchable second harmonic generation properties for frequency conversion. Optically clear single crystals having dimensions up to 12 mm x 8 mm x 4 mm have been grown successfully within a period of 60 days by isothermal solvent evaporation technique. The title compound crystallizes in monoclinic system with space group Pa. Microhardness measurement on different planes verifies the hardness anisotropy and thermal studies reveal good thermal stability of the material. The NLO property of the crystal is verified by employing Kurtz powder test. The crystal has a wide range of optical transparency from 400 nm to 1500 nm

  3. Study of the cubic - to - monoclinic transformation in magnesia partially stabilized zirconia

    International Nuclear Information System (INIS)

    Muccillo, R.

    1988-01-01

    The transformation of the cubic phase to the stable monoclinic phase in ZrO 2 : 3%MgO quenched from 1450 0 C to RT has been studied by X-ray diffractometry in order to explain the thermal hysteresis in the electrical conductivity. The monoclinic-to-cubic ratio has been measured for samples annealed in the 500 0 C-1000 0 C temperature range. The results show that the decrease in the cubic phase content is the main responsible for the thermal hysteresis in the electrical conductivity of the magnesia partially stabilized zirconia solid electrolytes. (author) [pt

  4. Chirality transfer technique between liquid crystal microdroplets using microfluidic systems

    Science.gov (United States)

    Guo, Jin-kun; Lee, Doyeon; Song, Jang-kun

    2018-02-01

    Cholesteric liquid crystal (LC) microdroplet is applied in many areas, such as tunable laser, biosensor, information display and security identification, due to its unique optical properties. The topological structure, defects, and photonic crystallinity in the cholesteric liquid crystal (LC) microdroplet can be controlled through the chirality. Here we report an interesting phenomenon that chirality information can be shared among dispersed LC microdroplets in surfactant aqueous solution, which is driven by the transferring of chiral dopant molecules. As a result, we developed an artificial molecule transfer technology which could in situ vary the material composition within the isolated dispersed microdroplets. The molecular transfer is switchable and the transfer speed is controllable by tuning the molecular solubility in continuous phase. Based on this technique, we manipulated, forward and backward, the topological evolution and the photonic crystal band-gap of the dispersed LC droplet. This technique is an easy and powerful experimental tool, and it may be applicable to other fields in optical application, biology, chemistry and material science.

  5. Self-organized crystallization mechanism of non-equilibrium 2:1 type phyllosilicate systems

    Institute of Scientific and Technical Information of China (English)

    2002-01-01

    The crystallization mechanism of 2:1 type regular interstratified minerals is investigated in views of non-equilibrium thermodynamics. The structural chemistry of relative layers and their interstratified combinations is analyzed and six kinds of non-equilibrium chemical systems have been induced. The universal laws of chemical reactions which happened in the interface region of these non-equilibrium systems have been summarized. From these laws, two reaction systems crystallizing out Tosudite and Rectorite respectively have been recovered. The kinetic model of chemical reactions has been developed by means of the mass conservation law. The oscillatory solution showing regular interstratified features has also been obtained numerically. These results indicate that the difference in original chemical composition among systems can affect the chemical connotation of reactants, intermediate products and resultants, and the flow chart of chemical reaction, but cannot change their crystallization behavior of network-forming cations, bigger and smaller network-modifying cations during crystallization. Hence, their kinetic model reflecting the universal crystallization law of these cations is just the same. These systems will crystallize out regular interstratified minerals at suitable parameters, which always exist as domain with nanometer-sized in thickness and can be called the self-organized ordering structure.

  6. Crystal structure of the new ternary thorium indide Th{sub 4}Pd{sub 10}In{sub 21}

    Energy Technology Data Exchange (ETDEWEB)

    Hlukhyy, V.; Zaremba, V.; Stepien-Damm, J.; Troc, R

    2003-03-24

    The structure of Th{sub 4}Pd{sub 10}In{sub 21} was refined from single crystal X-ray diffraction data. The compound crystallizes in the monoclinic system, space group C2/m, mC70; with lattice parameters a=23.024(5) A, b=4.512(1) A, c=17.224(3) A, {beta}=124.57(3) deg. The crystal structure was refined using the SHELXL-97 program (R{sub 1}=0.0477, 2561 F{sup 2} values for 108 variables). This compound adopts the Ho{sub 4}Ni{sub 10}Ga{sub 21}-type structure. The crystal chemistry and relationships of this phase to other ones are briefly discussed.

  7. Synthesis and crystal structure of Cd2SbBr2

    International Nuclear Information System (INIS)

    Reshetova, L.N.; Shevel'kov, A.V.; Popovkin, B.A.

    1999-01-01

    A new cadmium antimonidobromide, i.e. Cd 2 SbBr 2 , has been synthesized by the standard ampoule method. The compound is crystallized in monoclinic system of sp. gr. P2 1 :a=8.244 (1), b=9.920(1), c=8.492(1) A, Β=116.80(1) deg. Binuclear anions of Sb 2 4- (Sb-Sb 2.78 A), octahedrically surrounded by six cadmium atoms, are a basic specific feature of the structure. Octahedrons of Sb 2 Cd 6 , by collectivizing the equatorial vertices. form layers, the alternation mode of which is similar to the one described for cadmium and mercury arsenidochlorides

  8. Crystal structure, growth and nonlinear optical studies of isonicotinamide p-nitrophenol: A new organic crystal for optical limiting applications

    Science.gov (United States)

    Vijayalakshmi, A.; Vidyavathy, B.; Vinitha, G.

    2016-08-01

    Isonicotinamide p-nitrophenol (ICPNP), a new organic material, was synthesized using methanol solvent. Single crystals of ICPNP were grown using a slow evaporation solution growth technique. Crystal structure of ICPNP is elucidated by single crystal X-ray diffraction analysis. It belongs to monoclinic crystal system with space group of P21/c. It forms two dimensional networks by O-H…O, N-H…O and C-H…O hydrogen bonds. The molecular structure of ICPNP was further confirmed by Fourier transform infrared (FTIR) spectral analysis. The optical transmittance range and the lower cut-off wavelength (421 nm) with the optical band gap (2.90 eV) of the ICPNP crystal were determined by UV-vis-NIR spectral study. Thermal behavior of ICPNP was studied by thermo gravimetric and differential thermal analyses (TG/DTA). The relative dielectric permittivity was calculated for various temperature ranges. Laser damage threshold of ICPNP crystal was found to be 1.9 GW/cm2 using an Nd:YAG laser. A Z-scan technique was employed to measure the nonlinear absorption coefficient, nonlinear refractive index and nonlinear optical susceptibility. Optical limiting behavior of ICPNP was observed at 35 mW input power.

  9. Virtual Crystallizer

    Energy Technology Data Exchange (ETDEWEB)

    Land, T A; Dylla-Spears, R; Thorsness, C B

    2006-08-29

    Large dihydrogen phosphate (KDP) crystals are grown in large crystallizers to provide raw material for the manufacture of optical components for large laser systems. It is a challenge to grow crystal with sufficient mass and geometric properties to allow large optical plates to be cut from them. In addition, KDP has long been the canonical solution crystal for study of growth processes. To assist in the production of the crystals and the understanding of crystal growth phenomena, analysis of growth habits of large KDP crystals has been studied, small scale kinetic experiments have been performed, mass transfer rates in model systems have been measured, and computational-fluid-mechanics tools have been used to develop an engineering model of the crystal growth process. The model has been tested by looking at its ability to simulate the growth of nine KDP boules that all weighed more than 200 kg.

  10. Surface of crystallization of K, Rb//Cl, WO4 system

    International Nuclear Information System (INIS)

    Shurdumov, G.K.; Cherkesov, Z.A.; Shurdumov, B.K.

    2000-01-01

    Ternary mutual system of potassium and rubidium chlorides and tungstates is studied by visual-polythermal and differential thermal methods for the first time. It is established that liquidus of the system consists of crystallization fields of continuous double solid solutions on the base of components of binary potassium chloride - rubidium chloride and potassium tungstate - rubidium tungstate systems [ru

  11. Growth and structure of a new photonic crystal: Chlorine substituted chalcone

    Energy Technology Data Exchange (ETDEWEB)

    Sarveshwara, H. P., E-mail: sarvesh.heggadde@gmail.com; Menezes, Anthoni Praveen [Department of Physics, Mangalore Institute Of Technology And Engineering (MITE), Moodabidri-574225 (India); Raghavendra, S.; Dharmaprakash, S. M. [Department of Studies in Physics, Mangalore University, Mangalore -575199 (India); A, Jayarama [Department of Physics, Sadguru Swami Nithyananda Institute of Technology (SSNIT), Kanhangad 671315 (India)

    2015-06-24

    A new organic photonic material 3-(2, 4-dichlorophenyl)-1-(2,5-dimethylthiophen-3-yl)propan-1-one(DMTP) has been synthesized and crystallised in acetone solution. The functional groups present in the new material were identified by FTIR spectroscopy. The material is optically transparent in the wavelength range of 400–1100 nm. The crystal structure of DMTP was determined by single crystal X-ray diffraction. The title compound crystallizes in monoclinic system with a centrosymmetric space group P2{sub 1}/c. The Z-scan study revealed that the optical limiting property exhibited by the DMTP molecule is based on the reverse saturable absorption phenomena.

  12. Observation of Discrete-Time-Crystal Signatures in an Ordered Dipolar Many-Body System

    Science.gov (United States)

    Rovny, Jared; Blum, Robert L.; Barrett, Sean E.

    2018-05-01

    A discrete time crystal (DTC) is a robust phase of driven systems that breaks the discrete time translation symmetry of the driving Hamiltonian. Recent experiments have observed DTC signatures in two distinct systems. Here we show nuclear magnetic resonance observations of DTC signatures in a third, strikingly different system: an ordered spatial crystal. We use a novel DTC echo experiment to probe the coherence of the driven system. Finally, we show that interactions during the pulse of the DTC sequence contribute to the decay of the signal, complicating attempts to measure the intrinsic lifetime of the DTC.

  13. The coercive force of fine particles of monoclinic pyrrhotite (Fe7S8 ...

    African Journals Online (AJOL)

    The temperature dependence of coercive force (Hc) between 77 K and 600 K has been investigated for fine particles of monoclinic pyrrhotite (Fe7S8) of < 1 mm and 1- 30 mm particle sizes. The study has shown that Hc is strongly dependent on temperature, as temperature rises above room temperature (293 K) to near the ...

  14. Reflection of P and SV waves at the free surface of a monoclinic ...

    Indian Academy of Sciences (India)

    The propagation of plane waves in an anisotropic elastic medium possessing monoclinic symmetry is discussed. The expressions for the phase velocity of qP and qSV waves propagating in the plane of elastic symmetry are obtained in terms of the direction cosines of the propagation vector. It is shown that, in general, ...

  15. Possible bicollinear nematic state with monoclinic lattice distortions in iron telluride compounds

    Energy Technology Data Exchange (ETDEWEB)

    Bishop, Christopher B. [Univ. of Tennessee, Knoxville, TN (United States); Oak Ridge National Lab. (ORNL), Oak Ridge, TN (United States); Herbrych, Jacek W. [Univ. of Tennessee, Knoxville, TN (United States); Oak Ridge National Lab. (ORNL), Oak Ridge, TN (United States); Dagotto, Elbio R. [Univ. of Tennessee, Knoxville, TN (United States); Oak Ridge National Lab. (ORNL), Oak Ridge, TN (United States); Moreo, Adriana [Univ. of Tennessee, Knoxville, TN (United States); Oak Ridge National Lab. (ORNL), Oak Ridge, TN (United States)

    2017-07-15

    Here, iron telluride (FeTe) is known to display bicollinear magnetic order at low temperatures together with a monoclinic lattice distortion. Because the bicollinear order can involve two different wave vectors (π/2,π/2) and (π/2,–π/2), symmetry considerations allow for the possible stabilization of a nematic state with short-range bicollinear order coupled to monoclinic lattice distortions at a TS higher than the temperature TN where long-range bicollinear order fully develops. As a concrete example, the three-orbital spin-fermion model for iron telluride is studied with an additional coupling ˜λ12 between the monoclinic lattice strain and an orbital-nematic order parameter with B2g symmetry. Monte Carlo simulations show that with increasing ˜λ12 the first-order transition characteristic of FeTe splits and bicollinear nematicity is stabilized in a (narrow) temperature range. In this new regime, the lattice is monoclinically distorted and short-range spin and orbital order breaks rotational invariance. A discussion of possible realizations of this exotic state is provided.

  16. Static deformation of two welded monoclinic elastic half-spaces due ...

    Indian Academy of Sciences (India)

    M. Senthilkumar (Newgen Imaging) 1461 1996 Oct 15 13:05:22

    Static deformation of two monoclinic elastic half-spaces in welded contact due to a long inclined strike-slip fault situated in one of the half-spaces is studied analytically and numerically. Closed- form algebraic expressions for the displacement at any point of the medium are obtained. The variation of the displacement at the ...

  17. A Low-Cost System Based on Image Analysis for Monitoring the Crystal Growth Process.

    Science.gov (United States)

    Venâncio, Fabrício; Rosário, Francisca F do; Cajaiba, João

    2017-05-31

    Many techniques are used to monitor one or more of the phenomena involved in the crystallization process. One of the challenges in crystal growth monitoring is finding techniques that allow direct interpretation of the data. The present study used a low-cost system, composed of a commercial webcam and a simple white LED (Light Emitting Diode) illuminator, to follow the calcium carbonate crystal growth process. The experiments were followed with focused beam reflectance measurement (FBRM), a common technique for obtaining information about the formation and growth of crystals. The images obtained in real time were treated with the red, blue, and green (RGB) system. The results showed a qualitative response of the system to crystal formation and growth processes, as there was an observed decrease in the signal as the growth process occurred. Control of the crystal growth was managed by increasing the viscosity of the test solution with the addition of monoethylene glycol (MEG) at 30% and 70% in a mass to mass relationship, providing different profiles of the RGB average curves. The decrease in the average RGB value became slower as the concentration of MEG was increased; this reflected a lag in the growth process that was proven by the FBRM.

  18. Magnetic ordering in the monoclinic structure of Nd5Si1.45Ge2.55 and Pr5Si1.5Ge2.5 studied by means of neutron powder diffraction

    International Nuclear Information System (INIS)

    Magen, C; Ritter, C; Morellon, L; Algarabel, P A; Ibarra, M R

    2004-01-01

    The compounds Nd 5 Si 1.45 Ge 2.55 and Pr 5 Si 1.5 Ge 2.5 have been investigated by means of magnetization measurements and neutron powder diffraction techniques. These alloys present a room-temperature monoclinic Gd 5 Si 2 Ge 2 -type crystallographic structure and, on cooling, both systems order ferromagnetically, at T C = 56 and 32 K, respectively, from a high-temperature paramagnetic to a low-temperature complex canted ferromagnetic state. The monoclinic crystallographic structure remains unchanged upon cooling down to 4 K, demonstrating the existence of a monoclinic ferromagnetic phase, and the possibility of a full decoupling of magnetic and crystallographic degrees of freedom in the 5:4 lanthanide intermetallic compounds

  19. Crucial role of molecular planarity on the second order nonlinear optical property of pyridine based chalcone single crystals

    Science.gov (United States)

    Menezes, Anthoni Praveen; Jayarama, A.; Ng, Seik Weng

    2015-05-01

    An efficient nonlinear optical material 2E-3-(4-bromophenyl)-1-(pyridin-3-yl) prop-2-en-1-one (BPP) was synthesized and single crystals were grown using slow evaporation solution growth technique at room temperature. Grown crystal had prismatic morphology and its structure was confirmed by various spectroscopic studies, elemental analysis, and single crystal X-ray diffraction (XRD) technique. The single crystal XRD of the crystal showed that BPP crystallizes in monoclinic system with noncentrosymmetric space group P21 and the cell parameters are a = 5.6428(7) Å, b = 3.8637(6) Å, c = 26.411(2) Å, β = 97.568(11) deg and v = 575.82(12) Å3. The UV-Visible spectrum reveals that the crystal is optically transparent and has high optical energy band gap of 3.1 eV. The powder second harmonic generation efficiency (SHG) of BPP is 6.8 times that of KDP. From thermal analysis it is found that the crystal melts at 139 °C and decomposes at 264 °C. High optical transparency down to blue region, higher powder SHG efficiency and better thermal stability than that of urea makes this chalcone derivative a promising candidate for SHG applications. Furthermore, effect of molecular planarity on SHG efficiency and role of pyridine ring adjacent to carbonyl group in forming noncentrosymmetric crystal systems of chalcone family is also discussed.

  20. Characterization of a Diamond Ground Y-TZP and Reversion of the Tetragonal to Monoclinic Transformation.

    Science.gov (United States)

    Candido, L M; Fais, Lmg; Ferreira, E B; Antonio, S G; Pinelli, Lap

    To characterize the surface of an yttria-stabilized zirconia (Y-TZP) ceramic after diamond grinding in terms of its crystalline phase, morphology, mean roughness (Ra), and wettability as well as to determine a thermal treatment to reverse the resulting tetragonal to monoclinic (t-m) transformation. Y-TZP specimens were distributed into different groups according to the actions (or no action) of grinding and irrigation. Grinding was accomplished using a diamond stone at a low speed. The samples were characterized by x-ray diffraction (XRD), scanning electron microscopy, goniometry, and profilometry. In situ high-temperature XRD was used to determine an annealing temperature to reverse the t-m transformation. Ra was submitted to the Kruskal-Wallis test, followed by the Dunn test (α=0.05). The volume fraction of the monoclinic phase and contact angle were submitted to one-way analysis of variance, followed by the Tukey test (α=0.05). Monoclinic zirconia was observed on the surface of samples after dry and wet grinding with a diamond stone. The volume fraction of the monoclinic phase was smaller on the dry ground samples (3.6%±0.3%) than on the wet ground samples (5.6%±0.3%). High-temperature XRD showed reversion of the t-m phase transformation, which started at 700°C and completed at 800°C in a conventional oven. Grinding with a diamond stone partially transformed the crystalline phase on the surface of a Y-TZP ceramic from tetragonal to monoclinic zirconia while simultaneously increasing the surface roughness and wettability. The t-m transformation could be reversed by heat treatment at 800°C or 900°C for 60 minutes or 1000°C for 30 minutes.

  1. Growth and characterization of Sm3+ doped cerium oxalate single crystals

    Directory of Open Access Journals (Sweden)

    Minu Mary C

    2016-07-01

    Full Text Available Single crystals of Sm3+ doped cerium oxalate decahydrate were synthesized using single diffusion gel technique and the conditions influencing the size, morphology, nucleation density and quality of the crystals were optimized. Highly transparent single crystals of average size 3 mm × 2 mm × 1 mm with well-defined hexagonal morphology were grown during a time period of two weeks. X-ray powder diffraction analysis revealed that the grown crystals crystallize in the monoclinic system with space group P21/c as identical with the pure cerium oxalate. The various functional groups of the oxalate ligand and the water of crystallization were identified by Fourier transform infrared spectroscopy. The photoluminescence spectrum of the Sm3+ doped cerium oxalate indicated that the Sm3+ ions are optically active in the cerium oxalate matrix. The crystal has a strong and efficient orange red emission with a wavelength peak at 595 nm and hence can be effectively used for optical amplification. Microhardness measurements of the crystal revealed that they belong to the soft material category.

  2. Time Crystal Platform: From Quasicrystal Structures in Time to Systems with Exotic Interactions

    Science.gov (United States)

    Giergiel, Krzysztof; Miroszewski, Artur; Sacha, Krzysztof

    2018-04-01

    Time crystals are quantum many-body systems that, due to interactions between particles, are able to spontaneously self-organize their motion in a periodic way in time by analogy with the formation of crystalline structures in space in condensed matter physics. In solid state physics properties of space crystals are often investigated with the help of external potentials that are spatially periodic and reflect various crystalline structures. A similar approach can be applied for time crystals, as periodically driven systems constitute counterparts of spatially periodic systems, but in the time domain. Here we show that condensed matter problems ranging from single particles in potentials of quasicrystal structure to many-body systems with exotic long-range interactions can be realized in the time domain with an appropriate periodic driving. Moreover, it is possible to create molecules where atoms are bound together due to destructive interference if the atomic scattering length is modulated in time.

  3. Inorganic scintillators for detector systems physical principles and crystal engineering

    CERN Document Server

    Lecoq, Paul; Korzhik, Mikhail

    2017-01-01

    This second edition features new chapters highlighting advances in our understanding of the behavior and properties of scintillators, and the discovery of new families of materials with light yield and excellent energy resolution very close to the theoretical limit. The book focuses on the discovery of next-generation scintillation materials and on a deeper understanding of fundamental processes. Such novel materials with high light yield as well as significant advances in crystal engineering offer exciting new perspectives. Most promising is the application of scintillators for precise time tagging of events, at the level of 100 ps or higher, heralding a new era in medical applications and particle physics. Since the discovery of the Higgs Boson with a clear signature in the lead tungstate scintillating blocks of the CMS Electromagnetic Calorimeter detector, the current trend in particle physics is toward very high luminosity colliders, in which timing performance will ultimately be essential to mitigating...

  4. Crystal-field splitting in coadsorbate systems: c (2x2) CO/K/Ni (100)

    NARCIS (Netherlands)

    Hasselström, J.; Föhlisch, A.; Denecke, R.; Nilsson, A.; Groot, F.M.F. de

    2000-01-01

    It is demonstrated how the crystal field splitting (CFS) fine structure can be used to characterize a coadsor-bate system. We have applied K 2p x-ray absorption spectroscopy (XAS) to the c(2x2) CO/K/Ni(100) system. The CFS fine structure is shown to be sensitive to the the local atomic

  5. Influence of pressure on the crystallization of systems characterized by different intermolecular attraction

    Science.gov (United States)

    Koperwas, K.; Affouard, F.; Gerges, J.; Valdes, L.-C.; Adrjanowicz, K.; Paluch, M.

    2017-12-01

    In this paper, we examine, in terms of the classical nucleation theory, how the strengthening of the attractive intermolecular interactions influences the crystallization process for systems like Lennard-Jones at different isobaric conditions. For this purpose, we modify the standard Lennard-Jones potential, and as a result, we obtain three different systems characterized by various strengths of attractive potentials occurring between molecules, which are in direct relationship to the physical quantities describing molecules, e.g., its polarizability or dipole moment. Based on performed analysis, we demonstrate that the molecular attraction primarily impacts the thermodynamics of the interface between liquid and crystal. This is reflected in the behavior of nucleation and overall crystallization rates during compression of the system.

  6. Optimization of detection system based on inorganic scintillation crystal coupled with a long lightguide

    CERN Document Server

    Globus, M; Ratner, M

    2002-01-01

    Operation characteristics of a scintillation crystal, linked with the photomultiplier by a long transparent lightguide, are considered (such detection systems are used for monitoring the seawater pollution, scintillation measurements in magnetic field, etc.). This system is optimized with respect to the refractive index of the liquid, coupling the crystal with the lightguide, and the roughness degree of the crystal surface. It is shown that the energy resolution of the system can be significantly improved by using the coupling liquid with a refractive index somewhat less than that of the lightguide (a difference of about 0.2 is optimal). Light output and especially energy resolution becomes better with an increase of the roughness degree of the reflecting surface.

  7. Microstrip silicon detectors in a bent crystal based collimation system: The UA9 experiment

    International Nuclear Information System (INIS)

    Bolognini, D.

    2010-01-01

    In a hadron accelerator like Lhc, a collimation system needs to be developed to protect the accelerator itself from the beam loss damage, increasing the beam luminosity. At present, a classical robust multi-stage collimation system (based on amorphous jaws) allows to protect Lhc, but limits the luminosity to the 40% of the nominal value. In order to solve this problem, a series of low-impedance collimation systems is being developed for the second Lhc collimation phase: among these, a key role could be played by bent crystals. In a bent crystal, in fact, charged particles can be deviated in a given direction with a high efficiency, reducing the impedance and increasing the luminosity. After the satisfactory results on extracted beams, it was decided to test bent crystals on a circular accelerator (the Super Proton Synchrotron Sps at CERN): the UA9 experiment was born. In order to qualify the crystal behavior, a tracking system has been developed: the system is based on microstrip silicon detectors readout by self-triggering ASICs with a spatial resolution of the order of 5 μm; the system, completely remotely controlled and based on the optical fiber transmission, would be able to measure the beam halo phase space x - x 1 . This paper, after a brief introduction of the UA9 experiment, will describe the tracking system and the first results obtained in the commissioning phase and data takings with a detector prototype.

  8. Structural, electronic and optical properties of monoclinic Na2Ti3O7 from density functional theory calculations: A comparison with XRD and optical absorption measurements

    International Nuclear Information System (INIS)

    Araújo-Filho, Adailton A.; Silva, Fábio L.R.; Righi, Ariete; Silva, Mauricélio B. da; Silva, Bruno P.; Caetano, Ewerton W.S.; Freire, Valder N.

    2017-01-01

    Powder samples of bulk monoclinic sodium trititanate Na 2 Ti 3 O 7 were prepared carefully by solid state reaction, and its monoclinic P2 1 /m crystal structure and morphology were characterized by X-ray powder diffraction (XRD) and scanning electron microscopy (SEM), respectively. Moreover, the sodium trititanate main energy band gap was estimated as E g =3.51±0.01 eV employing UV–Vis spectroscopy, which is smaller than the measured 3.70 eV energy gap published previously by other authors. Aiming to achieve a better understanding of the experimental data, density functional theory (DFT) computations were performed within the local density and generalized gradient approximations (LDA and GGA, respectively) taking into account dispersion effects through the scheme of Tkatchenko and Scheffler (GGA+TS). Optimal lattice parameters, with deviations relative to measurements Δa=−0.06 Å, Δb=0.02 Å, and Δc=−0.09 Å, were obtained at the GGA level, which was then used to simulate the sodium trititanate electronic and optical properties. Indirect band transitions have led to a theoretical gap energy value of about 3.25 eV. Our results, however, differ from pioneer DFT results with respect to the specific Brillouin zone vectors for which the indirect transition with smallest energy value occurs. Effective masses for electrons and holes were also estimated along a set of directions in reciprocal space. Lastly, our calculations revealed a relatively large degree of optical isotropy for the Na 2 Ti 3 O 7 optical absorption and complex dielectric function. - Graphical abstract: Monoclinic sodium trititanate Na2Ti3O7 was characterized by experiment and dispersion-corrected DFT calculations. An indirect gap of 3.5 eV is predicted, with heavy electrons and anisotropic holes ruling its conductivity. - Highlights: • Monoclinic Na2Ti3O7 was characterized by experiment (XRD, SEM, UV–Vis spectroscopy). • DFT GGA+TS optimized geometry and optoelectronic properties were

  9. A system for the quality inspection of LiNbO3 crystals

    International Nuclear Information System (INIS)

    Smilanski, I.

    1977-12-01

    A prototype system for the characterization of LiNbO 3 crystals by parametric fluorescence was designed and constructed. A specially built metal vapor laser served as a pump and as a calibrator for the system. It was operated both in the He-Cd + mode and in the He-Se + mode. Fluorescence in the 500 nm range, intra-cavity modulation and a correlation detector gave a sensitivity limit of 10 -15 W, and therby enabled the tunning curve and the d 15 of the crystal to be measured. (author)

  10. Systems Tl2MoO4-E(MoO4)2, where E=Zr or Hf, and the crystal structure of Tl8Hf(MoO4)6

    International Nuclear Information System (INIS)

    Bazarov, B.G.; Bazarova, Ts.T.; Fedorov, K.N.; Bazarova, Zh.G.; Chimitova, O.D.; Klevtsova, R.F.; Glinskaya, L.A.

    2006-01-01

    Systems Tl 2 MoO 4 -E(MoO 4 ) 2 (E=Zr, Hf) were studied by X-ray diffraction, differential thermal analysis and IR spectroscopy. Formation of Tl 8 E(MoO 4 ) 6 and Tl 2 E(MoO 4 ) 2 compounds was established. Phase T-x diagrams of the Tl 2 MoO 4 -Zr(MoO 4 ) 2 system were constructed. Monocrystals were grown, and structure of Tl 8 Hf(MoO 4 ) 6 was studied. The compound is crystallized in monoclinic syngony with elementary cell parameters a=9.9688(6), b=18.830(1), c=7.8488(5) A, β=108.538(1) Deg, Z=2, sp. gr. C2/m. The isolated group [HfMo 6 O 24 ] 8- is responsible for fundamental fragment of the structure. Three varieties of crystallographically independent Tl-polyhedra fill space evenly between fragments [HfMo 6 O 24 ] 8- forming three-dimensional form [ru

  11. Neutron diffraction tomography: a unique, 3D inspection technique for crystals using an intensifier TV system

    International Nuclear Information System (INIS)

    Davidson, J.B.; Case, A.L.

    1978-01-01

    The application of phosphor-intensifier-TV techniques to neutron topography and tomography of crystals is described. The older, analogous x-ray topography using wavelengths approximately 1.5A is widely used for surface inspection. However, the crystal must actually be cut in order to see diffraction anomalies beneath the surface. Because 1.5-A thermal neutrons are highly penetrating, much larger and thicker specimens can be used. Also, since neutrons have magnetic moments, they are diffracted by magnetic structures within crystals. In neutron volume topography, the entire crystal or a large part of it is irradiated, and the images obtained are superimposed reflections from the total volume. In neutron tomography (or section topography), a collimated beam irradiates a slice (0.5 to 10 mm) of the crystal. The diffracted image is a tomogram from this part only. A series of tomograms covering the crystal can be taken as the specimen is translated in steps across the narrow beam. Grains, voids, twinning, and other defects from regions down to 1 mm in size can be observed and isolated. Although at present poorer in resolution than the original neutron and film methods, the TV techniques are much faster and, in some cases, permit real-time viewing. Two camera systems are described: a counting camera having a 150 mm 6 Li-ZnS screen for low-intensity reflections which are integrated in a digital memory, and a 300-mm system using analog image storage. Topographs and tomograms of several crystals ranging in size from 4 mm to 80 mm are shown

  12. Crystallization of a 79 kDa fragment of the hook protein FlgE from Campylobacter jejuni

    International Nuclear Information System (INIS)

    Kido, Yasuji; Yoon, Young-Ho; Samatey, Fadel A.

    2011-01-01

    A 79 kDa fragment of FlgE from C. jejuni has been crystallized. A 79 kDa fragment of the bacterial flagellar hook protein FlgE from Campylobacter jejuni was cloned, overexpressed, purified and crystallized. Two different crystal forms were obtained. Synchrotron X-ray diffraction data showed that the first crystal form, which diffracted to 4.9 Å resolution, belonged to the tetragonal crystal system, with space group I4 1 22 and unit-cell parameters a = b = 186.2, c = 386.6 Å, α = β = γ = 90°. The second crystal form diffracted to 2.5 Å resolution and belonged to the monoclinic crystal system, with space group P2 1 and unit-cell parameters a = 75.7, b = 173.8, c = 150.8 Å, α = γ = 90, β = 106.5°. SeMet protein was also overexpressed, purified and crystallized, and a 2.6 Å resolution MAD data set was collected

  13. Validation Ice Crystal Icing Engine Test in the Propulsion Systems Laboratory at NASA Glenn Research Center

    Science.gov (United States)

    Oliver, Michael J.

    2014-01-01

    The Propulsion Systems Laboratory (PSL) is an existing altitude simulation jet engine test facility located at NASA Glenn Research Center in Cleveland, OH. It was modified in 2012 with the integration of an ice crystal cloud generation system. This paper documents the inaugural ice crystal cloud test in PSL--the first ever full scale, high altitude ice crystal cloud turbofan engine test to be conducted in a ground based facility. The test article was a Lycoming ALF502-R5 high bypass turbofan engine, serial number LF01. The objectives of the test were to validate the PSL ice crystal cloud calibration and engine testing methodologies by demonstrating the capability to calibrate and duplicate known flight test events that occurred on the same LF01 engine and to generate engine data to support fundamental and computational research to investigate and better understand the physics of ice crystal icing in a turbofan engine environment while duplicating known revenue service events and conducting test points while varying facility and engine parameters. During PSL calibration testing it was discovered than heated probes installed through tunnel sidewalls experienced ice buildup aft of their location due to ice crystals impinging upon them, melting and running back. Filtered city water was used in the cloud generation nozzle system to provide ice crystal nucleation sites. This resulted in mineralization forming on flow path hardware that led to a chronic degradation of performance during the month long test. Lacking internal flow path cameras, the response of thermocouples along the flow path was interpreted as ice building up. Using this interpretation, a strong correlation between total water content (TWC) and a weaker correlation between median volumetric diameter (MVD) of the ice crystal cloud and the rate of ice buildup along the instrumented flow path was identified. For this test article the engine anti-ice system was required to be turned on before ice crystal

  14. Evidence for photo-induced monoclinic metallic VO2 under high pressure

    International Nuclear Information System (INIS)

    Hsieh, Wen-Pin; Mao, Wendy L.; Trigo, Mariano; Reis, David A.; Andrea Artioli, Gianluca; Malavasi, Lorenzo

    2014-01-01

    We combine ultrafast pump-probe spectroscopy with a diamond-anvil cell to decouple the insulator-metal electronic transition from the lattice symmetry changing structural transition in the archetypal strongly correlated material vanadium dioxide. Coherent phonon spectroscopy enables tracking of the photo-excited phonon vibrational frequencies of the low temperature, monoclinic (M 1 )-insulating phase that transforms into the metallic, tetragonal rutile structured phase at high temperature or via non-thermal photo-excitations. We find that in contrast with ambient pressure experiments where strong photo-excitation promptly induces the electronic transition along with changes in the lattice symmetry, at high pressure, the coherent phonons of the monoclinic (M 1 ) phase are still clearly observed upon the photo-driven phase transition to a metallic state. These results demonstrate the possibility of synthesizing and studying transient phases under extreme conditions

  15. SIMS study of oxygen diffusion in monoclinic HfO2

    Science.gov (United States)

    Mueller, Michael P.; De Souza, Roger A.

    2018-01-01

    The diffusion of oxygen in dense ceramics of monoclinic HfO2 was studied by means of (18O/16O) isotope exchange annealing and subsequent determination of isotope depth profiles by Secondary Ion Mass Spectrometry. Anneals were performed in the temperature range of 573 ≤T /K ≤ 973 at an oxygen partial pressure of p O2=200 mbar . All measured isotope profiles exhibited two features: the first feature, closer to the surface, was attributed mainly to slow oxygen diffusion in an impurity silicate phase; the second feature, deeper in the sample, was attributed to oxygen diffusion in bulk monoclinic HfO2 . The activation enthalpy of oxygen tracer diffusion in bulk HfO2 was found to be ΔHD∗≈0.5 eV .

  16. Evidence for photo-induced monoclinic metallic VO{sub 2} under high pressure

    Energy Technology Data Exchange (ETDEWEB)

    Hsieh, Wen-Pin, E-mail: wphsieh@stanford.edu; Mao, Wendy L. [Stanford Institute for Materials and Energy Sciences, SLAC National Accelerator Laboratory, Menlo Park, California 94025 (United States); Department of Geological and Environmental Sciences, Stanford University, Stanford, California 94305 (United States); Trigo, Mariano [Stanford Institute for Materials and Energy Sciences, SLAC National Accelerator Laboratory, Menlo Park, California 94025 (United States); Stanford PULSE Institute, SLAC National Accelerator Laboratory, Menlo Park, California 94025 (United States); Reis, David A. [Stanford Institute for Materials and Energy Sciences, SLAC National Accelerator Laboratory, Menlo Park, California 94025 (United States); Stanford PULSE Institute, SLAC National Accelerator Laboratory, Menlo Park, California 94025 (United States); Department of Photon Science and Applied Physics, Stanford University, Stanford, California 94305 (United States); Andrea Artioli, Gianluca; Malavasi, Lorenzo [Dipartimento di Chimica, Sezione di Chimica Fisica, INSTM (UdR Pavia), Università di Pavia, Viale Taramelli 16, 27100 Pavia (Italy)

    2014-01-13

    We combine ultrafast pump-probe spectroscopy with a diamond-anvil cell to decouple the insulator-metal electronic transition from the lattice symmetry changing structural transition in the archetypal strongly correlated material vanadium dioxide. Coherent phonon spectroscopy enables tracking of the photo-excited phonon vibrational frequencies of the low temperature, monoclinic (M{sub 1})-insulating phase that transforms into the metallic, tetragonal rutile structured phase at high temperature or via non-thermal photo-excitations. We find that in contrast with ambient pressure experiments where strong photo-excitation promptly induces the electronic transition along with changes in the lattice symmetry, at high pressure, the coherent phonons of the monoclinic (M{sub 1}) phase are still clearly observed upon the photo-driven phase transition to a metallic state. These results demonstrate the possibility of synthesizing and studying transient phases under extreme conditions.

  17. Highly reproducible alkali metal doping system for organic crystals through enhanced diffusion of alkali metal by secondary thermal activation.

    Science.gov (United States)

    Lee, Jinho; Park, Chibeom; Song, Intek; Koo, Jin Young; Yoon, Taekyung; Kim, Jun Sung; Choi, Hee Cheul

    2018-05-16

    In this paper, we report an efficient alkali metal doping system for organic single crystals. Our system employs an enhanced diffusion method for the introduction of alkali metal into organic single crystals by controlling the sample temperature to induce secondary thermal activation. Using this system, we achieved intercalation of potassium into picene single crystals with closed packed crystal structures. Using optical microscopy and Raman spectroscopy, we confirmed that the resulting samples were uniformly doped and became K 2 picene single crystal, while only parts of the crystal are doped and transformed into K 2 picene without secondary thermal activation. Moreover, using a customized electrical measurement system, the insulator-to-semiconductor transition of picene single crystals upon doping was confirmed by in situ electrical conductivity and ex situ temperature-dependent resistivity measurements. X-ray diffraction studies showed that potassium atoms were intercalated between molecular layers of picene, and doped samples did not show any KH- nor KOH-related peaks, indicating that picene molecules are retained without structural decomposition. During recent decades, tremendous efforts have been exerted to develop high-performance organic semiconductors and superconductors, whereas as little attention has been devoted to doped organic crystals. Our method will enable efficient alkali metal doping of organic crystals and will be a resource for future systematic studies on the electrical property changes of these organic crystals upon doping.

  18. Nucleation in stress-induced tetragonal-monoclinic transformation of constrained zirconia

    International Nuclear Information System (INIS)

    Chan, S.K.

    1992-08-01

    A theory for stress-induced tetragonal→monoclinic transformation of constrained zirconia is presented based on the assumption that when forcibly strained to a regime of absolute instability where the free energy density of the tetragonal phase has a negative curvature, the constrained tetragonal zirconia becomes unstable with respect to the development of a modulated strain pattern that will evolve into a band of twin monoclinic domains. The temperature range for such an instability, the critical size of the inclusion, the corresponding critical strain, and the periodicity of the modulation are derived in terms of parameters that can be related to the elastic stiffness coefficients of various orders of the inclusion and the shear modulus of the host matrix. An entirely different mechanism is suggested for the reverse monoclinic→tetragonal transformation because the monoclinic phase is metastable when the extrinsic stress is removed. Estimates for the parameters are inferred from a variety of experimental data for pure zirconia and the numerical values for the predicted physical quantities are obtained

  19. Growth and spectroscopic, thermodynamic and nonlinear optical studies of L-threonine phthalate crystal

    Science.gov (United States)

    Theras, J. Elberin Mary; Kalaivani, D.; Jayaraman, D.; Joseph, V.

    2015-10-01

    L-threonine phthalate (LTP) single crystal has been grown using a solution growth technique at room temperature. Single crystal X-ray diffraction analysis reveals that LTP crystallizes in monoclinic crystal system with space group C2/c. The optical absorption studies show that the crystal is transparent in the entire visible region with a cut-off wavelength 309 nm. The optical band gap is found to be 4.05 eV. The functional groups of the synthesized compound have been identified by FTIR spectral analysis. The functional groups present in the material were also confirmed by FT-RAMAN spectroscopy. Surface morphology and the presence of various elements were studied by SEM-EDAX analysis. The thermal stability of LTP single crystal has been analyzed by TGA/DTA studies. The thermodynamic parameters such as activation energy, entropy, enthalpy and Gibbs free energy were determined for the grown material using TG data and Coats-Redfern relation. Since the grown crystal is centrosymmetric, Z-Scan studies were carried out for analyzing the third order nonlinear optical property. The nonlinear absorption coefficient, nonlinear refractive index and susceptibility have been measured using Z-Scan technique.

  20. Synthesis, growth, structural, optical and thermal properties of a new organic salt crystal: 3-nitroanilinium trichloroacetate

    Science.gov (United States)

    Selvakumar, E.; Chandramohan, A.; Anandha Babu, G.; Ramasamy, P.

    2014-09-01

    A new organic non-linear optical salt 3-nitroanilinium trichloroacetate has been synthesized and single crystals grown by slow solvent evaporation solution growth technique at room temperature using methanol as the solvent. The 1H and 13C Nuclear magnetic resonance spectra were recorded to establish the molecular structure of the title salt. The crystal structure of the title crystal has been determined by single crystal X-ray diffraction analysis and it belongs to monoclinic crystal system with non-centrosymmetric space group P21. Fourier transform infrared spectral study has been carried out to confirm the presence of various functional groups. The optical transmittance spectrum was recorded in the range 200-2500 nm, to find the optical transmittance window and lower cut off wavelength. The thermo gravimetric and differential thermal analyses were carried out to establish the thermal stability of the title crystal. The second harmonic generation in the title crystal was confirmed by the modified Kurtz-Perry powder test employing the Nd: YAG laser as the source for infrared radiation.

  1. Science and technology roadmap for graphene, related two-dimensional crystals, and hybrid systems

    NARCIS (Netherlands)

    Ferrari, A.C.; Dekker, C.; Vandersypen, L.M.K.; Van Der Zant, H.S.J.

    2014-01-01

    We present the science and technology roadmap for graphene, related two-dimensional crystals, and hybrid systems, targeting an evolution in technology, that might lead to impacts and benefits reaching into most areas of society. This roadmap was developed within the framework of the European

  2. Conductive properties of switchable photoluminescence thermosetting systems based on liquid crystals.

    Science.gov (United States)

    Tercjak, Agnieszka; Gutierrez, Junkal; Ocando, Connie; Mondragon, Iñaki

    2010-03-16

    Conductive properties of different thermosetting materials modified with nematic 4'-(hexyl)-4-biphenyl-carbonitrile (HBC) liquid crystal and rutile TiO(2) nanoparticles were successfully studied by means of tunneling atomic force miscroscopy (TUNA). Taking into account the liquid crystal state of the HBC at room temperature, depending on both the HBC content and the presence of TiO(2) nanoparticles, designed materials showed different TUNA currents passed through the sample. The addition of TiO(2) nanoparticles into the systems multiply the detected current if compared to the thermosetting systems without TiO(2) nanoparticles and simultaneously stabilized the current passed through the sample, making the process reversible since the absolute current values were almost the same applying both negative and positive voltage. Moreover, thermosetting systems modified with liquid crystals with and without TiO(2) nanoparticles are photoluminescence switchable materials as a function of temperature gradient during repeatable heating/cooling cycle. Conductive properties of switchable photoluminescence thermosetting systems based on liquid crystals can allow them to find potential application in the field of photoresponsive devices, with a high contrast ratio between transparent and opaque states.

  3. Nonlinear absorption of fullerene- and nanotubes-doped liquid crystal systems

    Czech Academy of Sciences Publication Activity Database

    Kamanina, N.; Reshak, Ali H; Vasiliev, P.Y.; Vangonen, A. I.; Studeonov, V. I.; Usanov, Y. E.; Ebothe, J.; Gondek, E.; Wojcik, W.; Danel, A.

    2009-01-01

    Roč. 41, č. 3 (2009), s. 391-394 ISSN 1386-9477 Institutional research plan: CEZ:AV0Z60870520 Keywords : nonlinear absorption properties * organic electrooptical systems * liquid crystal * fullerene s * nanotubes * PVK-derivatives Subject RIV: BO - Biophysics Impact factor: 1.177, year: 2009

  4. Transmission spectrum of a double quantum-dot-nanocavity system in photonic crystals

    International Nuclear Information System (INIS)

    Qian Jun; Jin Shiqi; Gong Shangqing; Qian Yong; Feng Xunli

    2008-01-01

    We investigate the optical transmission properties of a combined system which consists of two quantum-dot-nanocavity subsystems indirectly coupled to a waveguide in a planar photonic crystal. A Mollow-like triplet and the growth of sidebands are found, reflecting intrinsic optical responses in the complex microstructure

  5. Science and technology roadmap for graphene, related two-dimensional crystals, and hybrid systems

    DEFF Research Database (Denmark)

    Ferrari, Andrea C.; Bonaccorso, Francesco; Falko, Vladimir

    2015-01-01

    We present the science and technology roadmap (STR) for graphene, related twodimensional (2d) crystals, and hybrid systems, targeting an evolution in technology, that might lead to impacts and benefits reaching into most areas of society. The roadmap was developed within the framework of the Euro...

  6. Dynamical electron diffraction simulation for non-orthogonal crystal system by a revised real space method.

    Science.gov (United States)

    Lv, C L; Liu, Q B; Cai, C Y; Huang, J; Zhou, G W; Wang, Y G

    2015-01-01

    In the transmission electron microscopy, a revised real space (RRS) method has been confirmed to be a more accurate dynamical electron diffraction simulation method for low-energy electron diffraction than the conventional multislice method (CMS). However, the RRS method can be only used to calculate the dynamical electron diffraction of orthogonal crystal system. In this work, the expression of the RRS method for non-orthogonal crystal system is derived. By taking Na2 Ti3 O7 and Si as examples, the correctness of the derived RRS formula for non-orthogonal crystal system is confirmed by testing the coincidence of numerical results of both sides of Schrödinger equation; moreover, the difference between the RRS method and the CMS for non-orthogonal crystal system is compared at the accelerating voltage range from 40 to 10 kV. Our results show that the CMS method is almost the same as the RRS method for the accelerating voltage above 40 kV. However, when the accelerating voltage is further lowered to 20 kV or below, the CMS method introduces significant errors, not only for the higher-order Laue zone diffractions, but also for zero-order Laue zone. These indicate that the RRS method for non-orthogonal crystal system is necessary to be used for more accurate dynamical simulation when the accelerating voltage is low. Furthermore, the reason for the increase of differences between those diffraction patterns calculated by the RRS method and the CMS method with the decrease of the accelerating voltage is discussed. © 2015 The Authors Journal of Microscopy © 2015 Royal Microscopical Society.

  7. Large potassium dihydrogen phosphate crystal growth using a three-vessel system for fusion lasers

    International Nuclear Information System (INIS)

    Sasaki, T.; Yokotani, A.; Yamanaka, T.; Nakai, S.; Yamanaka, C.

    1989-01-01

    Large scale laser fusion experiments are being performed in the Institute of Laser Engineering, Osaka University, using the glass laser system Gekko-XII. For this laser, very large nonlinear crystals of potassium dihydrogen phosphate (KDP) with a cross section over 40 X 40 cm is needed as a frequency converter to obtain a short wavelength laser. Generally the temperature falling method (TFM) is used to grow such a huge crystal, but the volume of the growing vessel becomes tremendously large. The three-vessel system (TVS), which is a constant temperature and concentration method, allows better control of supersaturation than does the TFM, and the volume of the main growth vessel can be smaller than that in the case of the TFM. The authors have constructed a TVS. The KDP crystal grew in the growth tank that was kept at a constant temperature of 20 +- 0.01 0 C. The authors show the growth history of the KDP crystal of a 40- X 40-cm cross section. This system is now being operated to obtain the KDP of 100-cm height, and a theoretical estimate of the growth rate is under consideration. These results are presented

  8. Effect of Co-60 gamma radiation on optical, dielectric and mechanical properties of strontium L-ascorbate hexahydrate NLO crystal

    Science.gov (United States)

    Dileep, M. S.; Suresh Kumar, H. M.

    2018-04-01

    A potentially useful nonlinear optical semi-organic single crystal of strontium L-ascorbate hexahydrate (SLAH) was grown by solution growth slow evaporation technique at room temperature. The grown crystal is semi transparent, yellowish in color with monoclinic crystal system having space group P21 and is stable up to 198 °C. Further, SLAH crystals were irradiated with gamma rays produced by 60Co with different doses of 10 KGy, 30 KGy and 50 KGy at room temperature and then studied the effect of gamma-rays on dielectric properties, optical absorption, microhardness and SHG efficiency. The absorption study reveals that the absorbance of the grown crystal is appeared to be low throughout the visible region with a lower cutoff wavelength of 277 nm and these parameters are not affected upon gamma irradiation. The luminescence intensity of the crystal is also not affected by the irradiation. There is noticeable changes were observed in dielectric properties and hardness of the materials for different doses of gamma irradiation. The second harmonic generation (SHG) efficiency of the grown crystal is 0.54 times that of the KDP crystal and is decreased moderately by increasing the dosage of gamma irradiation.

  9. Single-crystal neutron diffraction studies of hydrogen-bonded systems: Two recent examples from IPNS

    Energy Technology Data Exchange (ETDEWEB)

    Koetzle, Thomas F. [IPNS Division, Argonne National Laboratory, Argonne, IL 60439 (United States)], E-mail: tkoetzle@anl.gov; Piccoli, Paula M.B.; Schultz, Arthur J. [IPNS Division, Argonne National Laboratory, Argonne, IL 60439 (United States)

    2009-02-21

    Beginning with work in the 1950s at the first generation of research reactors, studies of hydrogen-bonded systems have been a prime application for single-crystal neutron diffraction. The range of systems studied was extended in the 1960s and 1970s, with the advent of high flux reactor sources, and beginning around 1980 studies at pulsed neutron sources have made increasingly important contributions. Recently at the Argonne Intense Pulsed Neutron Source (IPNS), working with collaborators, we completed two studies of hydrogen-bonded systems that will serve to illustrate topics of current interest. In the first study, on andrographolide, an active diterpenoid natural product, our neutron diffraction results definitively characterize the hydrogen-bonding interactions. The second IPNS study is on tetraacetylethane (TAE), a {beta}-diketone enol system with a very short, strong intramolecular O-H...O hydrogen bond. At IPNS, we have determined the neutron crystal structure of TAE at five temperatures between 20 and 298 K to investigate changes in the structure with temperature and to probe for disorder. Despite the successes illustrated by the two examples presented here and by many other studies, at present applications of single-crystal neutron diffraction continue to be extremely flux limited and constrained by the requirement for mm-size crystals for many problems. These limitations are being addressed through the realization of powerful instruments at a new generation of pulsed neutron sources, including in the USA the TOPAZ and MaNDi single-crystal diffractometers that are under development at the Spallation Neutron Source (SNS)

  10. Single-crystal neutron diffraction studies of hydrogen-bonded systems: Two recent examples from IPNS

    Science.gov (United States)

    Koetzle, Thomas F.; Piccoli, Paula M. B.; Schultz, Arthur J.

    2009-02-01

    Beginning with work in the 1950s at the first generation of research reactors, studies of hydrogen-bonded systems have been a prime application for single-crystal neutron diffraction. The range of systems studied was extended in the 1960s and 1970s, with the advent of high flux reactor sources, and beginning around 1980 studies at pulsed neutron sources have made increasingly important contributions. Recently at the Argonne Intense Pulsed Neutron Source (IPNS), working with collaborators, we completed two studies of hydrogen-bonded systems that will serve to illustrate topics of current interest. In the first study, on andrographolide, an active diterpenoid natural product, our neutron diffraction results definitively characterize the hydrogen-bonding interactions. The second IPNS study is on tetraacetylethane (TAE), a β-diketone enol system with a very short, strong intramolecular O-H⋯O hydrogen bond. At IPNS, we have determined the neutron crystal structure of TAE at five temperatures between 20 and 298 K to investigate changes in the structure with temperature and to probe for disorder. Despite the successes illustrated by the two examples presented here and by many other studies, at present applications of single-crystal neutron diffraction continue to be extremely flux limited and constrained by the requirement for mm-size crystals for many problems. These limitations are being addressed through the realization of powerful instruments at a new generation of pulsed neutron sources, including in the USA the TOPAZ and MaNDi single-crystal diffractometers that are under development at the Spallation Neutron Source (SNS).

  11. Single-crystal neutron diffraction studies of hydrogen-bonded systems: Two recent examples from IPNS

    International Nuclear Information System (INIS)

    Koetzle, Thomas F.; Piccoli, Paula M.B.; Schultz, Arthur J.

    2009-01-01

    Beginning with work in the 1950s at the first generation of research reactors, studies of hydrogen-bonded systems have been a prime application for single-crystal neutron diffraction. The range of systems studied was extended in the 1960s and 1970s, with the advent of high flux reactor sources, and beginning around 1980 studies at pulsed neutron sources have made increasingly important contributions. Recently at the Argonne Intense Pulsed Neutron Source (IPNS), working with collaborators, we completed two studies of hydrogen-bonded systems that will serve to illustrate topics of current interest. In the first study, on andrographolide, an active diterpenoid natural product, our neutron diffraction results definitively characterize the hydrogen-bonding interactions. The second IPNS study is on tetraacetylethane (TAE), a β-diketone enol system with a very short, strong intramolecular O-H...O hydrogen bond. At IPNS, we have determined the neutron crystal structure of TAE at five temperatures between 20 and 298 K to investigate changes in the structure with temperature and to probe for disorder. Despite the successes illustrated by the two examples presented here and by many other studies, at present applications of single-crystal neutron diffraction continue to be extremely flux limited and constrained by the requirement for mm-size crystals for many problems. These limitations are being addressed through the realization of powerful instruments at a new generation of pulsed neutron sources, including in the USA the TOPAZ and MaNDi single-crystal diffractometers that are under development at the Spallation Neutron Source (SNS).

  12. Polymorphism in molecular solids: an extraordinary system of red, orange, and yellow crystals.

    Science.gov (United States)

    Yu, Lian

    2010-09-21

    Diamond and graphite are polymorphs of each other: they have the same composition but different structures and properties. Many other substances exhibit polymorphism: inorganic and organic, natural and manmade. Polymorphs are encountered in studies of crystallization, phase transition, materials synthesis, and biomineralization and in the manufacture of specialty chemicals. Polymorphs can provide valuable insights into crystal packing and structure-property relationships. 5-Methyl-2-[(2-nitrophenyl)amino]-3-thiophenecarbonitrile, known as ROY for its red, orange, and yellow crystals, has seven polymorphs with solved structures, the largest number in the Cambridge Structural Database. First synthesized by medicinal chemists, ROY has attracted attention from solid-state chemists because it demonstrates the remarkable diversity possible in organic solids. Many structures of ROY polymorphs and their thermodynamic properties are known, making ROY an important model system for testing computational models. Though not the most polymorphic substance on record, ROY is extraordinary in that many of its polymorphs can crystallize simultaneously from the same liquid and are kinetically stable under the same conditions. Studies of ROY polymorphs have revealed a new crystallization mechanism that invalidates the common view that nucleation defines the polymorph of crystallization. A slow-nucleating polymorph can still dominate the product if it grows rapidly and nucleates on another polymorph. Studies of ROY have also helped understand a new, surprisingly fast mode of crystal growth in organic liquids cooled to the glass transition temperature. This growth mode exists only for those polymorphs that have more isotropic, and perhaps more liquid-like, packing. The rich polymorphism of ROY results from a combination of favorable thermodynamics and kinetics. Not only must there be many polymorphs of comparable energies or free energies, many polymorphs must be kinetically stable and

  13. Crystal Structure-Ionic Conductivity Relationships in Doped Ceria Systems

    DEFF Research Database (Denmark)

    Omar, Shobit; Wachsman, Eric D.; Jones, Jacob L.

    2009-01-01

    lattice strain of 10 mol% trivalent cation-doped ceria systems at the same temperatures. A consistent set of ionic conductivity data is developed, where the samples are synthesized under similar experimental conditions. On comparing the grain ionic conductivity, Nd0.10Ce0.90O2−δ exhibits the highest ionic...... conductivity among other doped ceria systems. The grain ionic conductivity is around 17% higher than that of Gd0.10Ce0.90O2−δ at 500°C, in air. X-ray diffraction profiles are collected on the sintered powder of all the compositions, from room temperature to 600°C, in air. From the lattice expansion data...... at high temperatures, the minimal elastic strain due to the presence of dopant is observed in Dy0.10Ce0.90O2−δ. Nd0.10Ce0.90O2−δ exhibits larger elastic lattice strain than Dy0.10Ce0.90O2−δ with better ionic conductivity at intermediate temperatures. Therefore, it is shown that the previously proposed...

  14. Quality control of dosimetric systems using thermoluminescent crystals

    International Nuclear Information System (INIS)

    Mahecha, L.; Plazas, M. C.; Machado, M.; Perea, M. D.

    2006-01-01

    To achieve an optimal tumoral control to prostate cancer in early and locally advanced stages, it is necessary to increase the dose with a low mobility probability at the vesicle an rectal level. This is achieved through conformal radiotherapy. The Instituto Nacional de Cancerologia uses this technique, but two questions arise from the medical-physicists and medical radio-oncologist: In accordance with clinical protocols, the conformal radiotherapy delivers a low dose to the adjacent healthy tissues. What experimental method exists that can prove with certainly the veracity of this affirmation?. And, Do the dosimetric simulation system calculate suitable the dose for each tissues?. Through thermoluminescent dosimetry and the use of a physical simulator,we measured the absorbed dose at the target volume and the adjacent tissues using conformal and conventional radiotherapy. We proved that organs such as the rectum and bladder, receiver a minor dose in conformal radiotherapy, hence reducing their mobility probability. In addition, the readings from the thermoluminescent dosimeters and the doses calculated by the ECLIPSE dosimetric system were compared, concluding that the patient's prescribed dose is effectively delivered as recommended by the quality control program in radiotherapy. (Author)

  15. One dimensional coordination polymers: Synthesis, crystal structures and spectroscopic properties

    Science.gov (United States)

    Karaağaç, Dursun; Kürkçüoğlu, Güneş Süheyla; Şenyel, Mustafa; Şahin, Onur

    2016-11-01

    Two new one dimensional (1D) cyanide complexes, namely [M(4-aepy)2(H2O)2][Pt(CN)4], (4-aepy = 4-(2-aminoethyl)pyridine M = Cu(II) (1) or Zn(II) (2)), have been synthesized and characterized by vibrational (FT-IR and Raman) spectroscopy, single crystal X-ray diffraction, thermal and elemental analyses techniques. The crystallographic analyses reveal that 1 and 2 are isomorphous and isostructural, and crystallize in the monoclinic system and C2 space group. The Pt(II) ions are coordinated by four cyanide-carbon atoms in the square-planar geometry and the [Pt(CN)4]2- ions act as a counter ion. The M(II) ions display an N4O2 coordination sphere with a distorted octahedral geometry, the nitrogen donors belonging to four molecules of the organic 4-aepy that act as unidentate ligands and two oxygen atoms from aqua ligands. The crystal structures of 1 and 2 are similar each other and linked via intermolecular hydrogen bonding, Pt⋯π interactions to form 3D supramolecular network. Vibration assignments of all the observed bands are given and the spectral features also supported to the crystal structures of the complexes.

  16. Crystallization and preliminary crystallographic studies of the metalloglycoprotein esterase A4 using a baculovirus expression system

    Energy Technology Data Exchange (ETDEWEB)

    Hiraki, Toshiki [Protein Design Laboratory, Yokohama City University, 1-7-29 Suehiro, Tsurumi, Yokohama 230-0045 (Japan); Shibayama, Naoya [Department of Physiology, Division of Biophysics, Jichi Medical University, 3311-1 Yakushiji, Shimotsuke, Tochigi 329-0498 (Japan); Yoon, Young-Ho [Protein Design Laboratory, Yokohama City University, 1-7-29 Suehiro, Tsurumi, Yokohama 230-0045 (Japan); Yun, Kyung-Mook [Department of Physiology, Division of Biophysics, Jichi Medical University, 3311-1 Yakushiji, Shimotsuke, Tochigi 329-0498 (Japan); Hamamoto, Toshiro [Department of Biochemistry, Jichi Medical University, 3311-1 Yakushiji, Shimotsuke, Tochigi 329-0498 (Japan); Tame, Jeremy R. H.; Park, Sam-Yong, E-mail: park@tsurumi.yokohama-cu.ac.jp [Protein Design Laboratory, Yokohama City University, 1-7-29 Suehiro, Tsurumi, Yokohama 230-0045 (Japan)

    2007-09-01

    Esterase A4 (EA4) is a timer protein found in diapause eggs of the silkworm Bombyx mori. The gene for this metalloglycoprotein was cloned from B. mori eggs and expressed using a baculovirus expression system in silkworm pupae. Crystals of the purified protein have been grown that diffract to beyond 2.1 Å resolution at 100 K using synchrotron radiation. Esterase A4 (EA4) is a timer protein found in diapause eggs of the silkworm Bombyx mori. The gene for this metalloglycoprotein was cloned from B. mori eggs and expressed using a baculovirus expression system in silkworm pupae. Crystals of the purified protein have been grown that diffract to beyond 2.1 Å resolution at 100 K using synchrotron radiation. The protein crystals belong to space group P2{sub 1}, with unit-cell parameters a = 47.1, b = 73.9, c = 47.4 Å, β = 104.1°. With one dimer per asymmetric unit, the crystal volume per unit protein weight (V{sub M}) is 2.3 Å{sup 3} Da{sup −1} and the solvent content is 47%.

  17. High resolution monochromatic X-ray imaging system based on spherically bent crystals

    International Nuclear Information System (INIS)

    Aglitskiy, Y.; Lehecka, T.; Obenschain, S.; Bodner, S.; Pawley, C.; Gerber, K.; Sethian, J.; Brown, C.M.; Seely, J.; Feldman, U.; Holland, G.

    1997-01-01

    We have developed a new X-ray imaging system based on spherically curved crystals. It is designed and used for diagnostics of targets ablatively accelerated by the Nike KrF laser [1,2]. The imaging system is used for plasma diagnostics of the main target and for characterization of potential backlighters. A spherically curved quartz crystal (2d=6.687 Angstrom, R=200mm) is used to produce monochromatic backlit images with the He-like Si resonance line (1865 eV) as the source of radiation. The spatial resolution of the X-ray optical system is 3 endash 4 μm. Time resolved backlit monochromatic images of CH planar targets driven by the Nike facility have been obtained with 6 endash 7 μm spatial resolution. copyright 1997 American Institute of Physics

  18. High resolution monochromatic X-ray imaging system based on spherically bent crystals

    International Nuclear Information System (INIS)

    Aglitskiy, Y.; Lehecka, T.; Obenschain, S.; Bodner, S.; Pawley, C.; Gerber, K.; Sethian, J.; Brown, C. M.; Seely, J.; Feldman, U.; Holland, G.

    1997-01-01

    We have developed a new X-ray imaging system based on spherically curved crystals. It is designed and used for diagnostics of targets ablatively accelerated by the Nike KrF laser. The imaging system is used for plasma diagnostics of the main target and for characterization of potential backlighters. A spherically curved quartz crystal (2d=6.687 A, R=200 mm) is used to produce monochromatic backlit images with the He-like Si resonance line (1865 eV) as the source of radiation. The spatial resolution of the X-ray optical system is 3-4 μm. Time resolved backlit monochromatic images of CH planar targets driven by the Nike facility have been obtained with 6-7 μm spatial resolution

  19. Wigner-like crystallization of Anderson-localized electron systems with low electron densities

    CERN Document Server

    Slutskin, A A; Pepper, M

    2002-01-01

    We consider an electron system under conditions of strong Anderson localization, taking into account interelectron long-range Coulomb repulsion. We establish that at sufficiently low electron densities and sufficiently low temperatures the Coulomb electron interaction brings about ordering of the Anderson-localized electrons into a structure that is close to an ideal (Wigner) crystal lattice, provided the dimension of the system is > 1. This Anderson-Wigner glass (AWG) is a new macroscopic electron state that, on the one hand, is beyond the conventional Fermi glass concept, and on the other hand, qualitatively differs from the known 'plain' Wigner glass (inherent in self-localized electron systems) in that the random slight electron displacements from the ideal crystal sites essentially depend on the electron density. With increasing electron density the AWG is found to turn into the plain Wigner glass or Fermi glass, depending on the width of the random spread of the electron levels. It is shown that the res...

  20. Unidirectional Wave Propagation in Low-Symmetric Colloidal Photonic-Crystal Heterostructures

    OpenAIRE

    Yannopapas, Vassilios

    2015-01-01

    We show theoretically that photonic crystals consisting of colloidal spheres exhibit unidirectional wave propagation and one-way frequency band gaps without breaking time-reversal symmetry via, e.g., the application of an external magnetic field or the use of nonlinear materials. Namely, photonic crystals with low symmetry such as the monoclinic crystal type considered here as well as with unit cells formed by the heterostructure of different photonic crystals show significant unidirectional ...

  1. SYNTHESIS, THERMAL STUDIES AND CRYSTAL STRUCTURE OF 4-AMINOPYRIDINIUM SEMI-OXALATE HEMIHYDRATE

    Directory of Open Access Journals (Sweden)

    CECILIA CHACÓN

    2017-06-01

    Full Text Available The title compound has been synthesized by grinding in an agate mortar. Its structure was characterized by TGA-DSC studies and single-crystal X-ray diffraction. This compound crystallize in the monoclinic system with space group C2/c, Z = 4, and unit cell parameters a = 16.109(2 Å, b = 5.748(7 Å, c = 20.580(3 Å, β = 107.36(1°. The salt, C2HO4-.C5H7N+.0.5 H2O, is an ionic ensemble assisted by hydrogen bonds established between 4-aminopyridinium cations, oxalate anions and water molecules. The three components thus construct a supramolecular assembly with a three-dimensional hydrogen bonded framework.

  2. Crystallization and Preliminary Crystallographic Characterization of Endo-polygalacturonase II from Aspergillus niger

    NARCIS (Netherlands)

    Schröter, K.-H.; Arkema, A.; Kester, H.C.M.; Visser, J.; Dijkstra, B.W.

    1994-01-01

    The endo-polygalacturonase II from Aspergillus niger has been crystallized from an ammonium sulfate solution by the hanging drop method. The crystals belong to the monoclinic space group P2(1), with cell dimensions a = 60.6 Angstrom, b = 152.6 Angstrom, c = 74.0 Angstrom and beta = 91.2 degrees with

  3. Crystallization of the A-Domain of the Mannitol Transport Protein Enzyme IImtl

    NARCIS (Netherlands)

    Lammers, Leidy A.; Dijkstra, Bauke W.; Weeghel, Rob P. van; Pas, Hendri H.; Robillard, George T.

    1992-01-01

    The A-domain of the mannitol transport protein enzyme IImtl from Escherichia coli (relative molecular mass 16,300) was crystallized, both at room temperature and 4°C, from 40% polyethylene glycol 6000 (pH 8.5 to 9.0) using the hanging-drop method of vapour diffusion. The crystals have the monoclinic

  4. Expression, purification and crystallization of the catalytic subunit of protein kinase CK2 from Zea mays

    DEFF Research Database (Denmark)

    Guerra, B; Niefind, K; Pinna, L A

    1998-01-01

    The catalytic (alpha) subunit of protein kinase CK2 (CK2alpha) was originally cloned and overexpressed in the Escherichia coli strain pT7-7/BL21(DE3). The protein has been purified to homogeneity and crystallized. The crystals belong to the monoclinic space group C2, they have unit-cell parameter...

  5. Synthesis, growth, structural, optical and thermal properties of a new organic nonlinear optical crystal: 2-amino 5-chloropyridinium-L-tartarate

    Science.gov (United States)

    Jayanalina, T.; Rajarajan, G.; Boopathi, K.; Sreevani, K.

    2015-09-01

    A new organic nonlinear optical crystal 2-amino-5-chloropyridinium-L-tartarate [2A5CPLTA] has been synthesized and the crystals were grown by slow evaporation solution technique at room temperature using methanol as solvent. The crystal structure of the title compound has been determined by the single crystal X-ray diffraction study and it belongs to the monoclinic system with noncentrosymmetric space group P21. The presence of functional groups was ascertained by Fourier transform infrared analysis. The transmittance and lower cut off of the grown crystal was ascertained by the UV-vis-NIR spectroscopy. Thermal studies reveled that 2A5CPLTA crystal is thermally stable up to 144 °C. The dielectric measurements of the grown crystal were carried out with different frequencies and temperatures. Vickers micro hardness measurement was carried out to study the mechanical behavior of the grown crystal. The second harmonic generation of the title crystal was confirmed by the Kurtz-Perry powder test employing the Nd: YAG laser as the source.

  6. Phase relations, crystal structure, and phase transformation of In_1_−_xNb_1_−_xTi_2_xO_4 (0 ≤ x < 0.45) in In_2O_3–Nb_2O_5–TiO_2 system

    International Nuclear Information System (INIS)

    Su, Liumei; Fan, Xing; Cai, Gemei; Liu, Huashan; Jin, Zhanpeng

    2015-01-01

    Phase relations, crystal structures, and phase transformation of In_1_−_xNb_1_−_xTi_2_xO_4 (0 ≤ x < 0.45) in In_2O_3–Nb_2O_5–TiO_2 ternary system were investigated for the first time. A number of samples with different compositions were prepared by a solid-state reaction method, and phase assembles were analyzed by powder X-ray diffraction (XRD), scanning electron microscopy (SEM), and electron probe micro-analysis (EPMA). Five three-phase regions, ten two-phase regions, and six single-phase solid solutions were determined in this system. The solid solution of In_1_−_xNb_1_−_xTi_2_xO_4 (0 ≤ x < 0.45) is composed of both ordered monoclinic wolframite-type structure (0 ≤ x < 0.35) and disordered orthorhombic α-PbO_2 type structure (0.35 < x < 0.45). Driving force for composition-driven phase transformation in In_1_−_xNb_1_−_xTi_2_xO_4 (0 ≤ x < 0.45) stems from the ordering of cations. The ever reported compound InNbTiO_6 with an orthorhombic α-PbO_2 type structure was amended to be a monoclinic wolframite-type structure. Present investigations will be useful for the whole ceramic community working with In_2O_3–Nb_2O_5–TiO_2 ternary system as well as for the development of functional materials. - Highlights: • Phase relations of In_2O_3–Nb_2O_5–TiO_2 ternary system were constructed. • Crystal structures of a novel solid solution In_1_−_xNb_1_−_xTi_2_xO_4 were determined. • Crystal structure of InNbTiO_6 was amended to be a wolframite-type structure. • Composition-driven phase transformation of In_1_−_xNb_1_−_xTi_2_xO_4 was investigated.

  7. Monoclinic form of (cyanato-κN{2,2′-[ethane-1,2-diylbis(nitrilomethylidyne]diphenolato-κ4O,N,N′,O′}manganese(III

    Directory of Open Access Journals (Sweden)

    Daopeng Zhang

    2010-12-01

    Full Text Available The title compound, [Mn(C16H14N2O2(NCO], is a monoclinic polymorph of the previously published orthorhombic form [Lu et al. (2006. Inorg. Chem. 45, 3538–3548]. The MnIII ion is chelated by a tetradentate Schiff base ligand and coordinated by the N atom of a cyanate ligand in a distorted square-pyramidal arrangement. In the crystal, there are short intermolecular Mn...Ophenolate distances of 2.752 (3 Å between pairs of inversion-related molecules.

  8. Electric-field-induced monoclinic phase in (Ba,Sr)TiO3 thin film

    International Nuclear Information System (INIS)

    Anokhin, A. S.; Yuzyuk, Yu. I.; Golovko, Yu. I.; Mukhortov, V. M.; El Marssi, M.

    2011-01-01

    We have studied electric-field-induced symmetry lowering in the tetragonal (001)-oriented heteroepitaxial (Ba 0.8 Sr 0.2 )TiO 3 thin film deposited on (001)MgO substrate. Polarized micro-Raman spectra were recorded from the film area in between two planar electrodes deposited on the film surface. Presence of c domains with polarization normal to the substrate was confirmed from polarized Raman study under zero field, while splitting and hardening of the E(TO) soft mode and polarization changes in the Raman spectra suggest monoclinic symmetry under external electric field.

  9. Identification of monoclinic calcium pyrophosphate dihydrate and hydroxyapatite in human sclera using Raman microspectroscopy

    DEFF Research Database (Denmark)

    Chen, Ko-Hua; Li, Mei-Jane; Cheng, Wen-Ting

    2009-01-01

    Raman microspectroscopy was first used to determine the composition of a calcified plaque located at the pterygium-excision site of a 51-year-old female patient's left nasal sclera after surgery. It was unexpectedly found that the Raman spectrum of the calcified sample at 1149, 1108, 1049, 756, 5...... to the characteristic peak at 958/cm of hydroxyapatite (HA). This is the first study to report the spectral biodiagnosis of both monoclinic CPPD and HA co-deposited in the calcified plaque of a patient with sclera dystrophic calcification using Raman microspectroscopy....

  10. Acoustic emission characterization of the tetragonal-monoclinic phase transformation in zirconia

    International Nuclear Information System (INIS)

    Clarke, D.R.; Arora, A.

    1983-01-01

    The processes accompanying the tetragonal-monoclinic phase transformation in zirconia (ZrO 2 ) have been studied using acoustic emission and electron microscopy in an attempt to characterize the different mechanisms by which the transformation can be accommodated in bulk materials. Experiments in which the acoustic emission is detected as specimens are cooled through the transformation, following densification by sintering, are described. For comparison, the acoustic emission from free, nominally unconstrained powders similarly cooled through the transformation is reported. The existence of distinct processes accompanying the phase transformation is established on the basis of postexperiment multiparametric correlation analysis of the acoustic emission

  11. Non-covalent interactions in 2-methylimidazolium copper(II) complex (MeImH)2[Cu(pfbz)4]: Synthesis, characterization, single crystal X-ray structure and packing analysis

    Science.gov (United States)

    Sharma, Raj Pal; Saini, Anju; Kumar, Santosh; Kumar, Jitendra; Sathishkumar, Ranganathan; Venugopalan, Paloth

    2017-01-01

    A new anionic copper(II) complex, (MeImH)2 [Cu(pfbz)4] (1) where, MeImH = 2-methylimidazolium and pfbz = pentafluorobenzoate has been isolated by reacting copper(II) sulfate pentahydrate, pentafluorobenzoic acid and 2-methylimidazole in ethanol: water mixture in 1:2:2 molar ratio. This complex 1 has been characterized by elemental analysis, thermogravimetric analysis, spectroscopic techniques (UV-Vis, FT-IR) and conductance measurements. The complex salt crystallizes in monoclinic crystal system with space group C2/c. Single crystal X-ray structure determination revealed the presence of discrete ions: [Cu(pfbz)4]2- anion and two 2-methylimidazolium cation (C4H7N2)+. The crystal lattice is stabilized by strong hydrogen bonding and F⋯F interactions between cationic-anionic and the anionic-anionic moieties respectively, besides π-π interactions.

  12. SiPM based readout system for PbWO4 crystals

    Science.gov (United States)

    Berra, A.; Bolognini, D.; Bonfanti, S.; Bonvicini, V.; Lietti, D.; Penzo, A.; Prest, M.; Stoppani, L.; Vallazza, E.

    2013-08-01

    Silicon PhotoMultipliers (SiPMs) consist of a matrix of small passively quenched silicon avalanche photodiodes operated in limited Geiger-mode (GM-APDs) and read out in parallel from a common output node. Each pixel (with a typical size in the 20-100 μm range) gives the same current response when hit by a photon; the SiPM output signal is the sum of the signals of all the pixels, which depends on the light intensity. The main advantages of SiPMs with respect to photomultiplier tubes (PMTs) are essentially the small dimensions, the insensitivity to magnetic fields and a low bias voltage. This contribution presents the performance of a SiPM based readout system for crystal calorimeters developed in the framework of the FACTOR/TWICE collaboration. The SiPM used for the test is a new device produced by FBK-irst which consists in a matrix of four sensors embedded in the same silicon substrate, called QUAD. The SiPM has been coupled to a lead tungstate crystal, an early-prototype version of the crystals developed for the electromagnetic calorimeter of the CMS experiment. New tests are foreseen using a complete module consisting of nine crystals, each one readout by two QUADs.

  13. SiPM based readout system for PbWO4 crystals

    International Nuclear Information System (INIS)

    Berra, A.; Bolognini, D.; Bonfanti, S.; Bonvicini, V.; Lietti, D.; Penzo, A.; Prest, M.; Stoppani, L.; Vallazza, E.

    2013-01-01

    Silicon PhotoMultipliers (SiPMs) consist of a matrix of small passively quenched silicon avalanche photodiodes operated in limited Geiger-mode (GM-APDs) and read out in parallel from a common output node. Each pixel (with a typical size in the 20–100 μm range) gives the same current response when hit by a photon; the SiPM output signal is the sum of the signals of all the pixels, which depends on the light intensity. The main advantages of SiPMs with respect to photomultiplier tubes (PMTs) are essentially the small dimensions, the insensitivity to magnetic fields and a low bias voltage. This contribution presents the performance of a SiPM based readout system for crystal calorimeters developed in the framework of the FACTOR/TWICE collaboration. The SiPM used for the test is a new device produced by FBK-irst which consists in a matrix of four sensors embedded in the same silicon substrate, called QUAD. The SiPM has been coupled to a lead tungstate crystal, an early-prototype version of the crystals developed for the electromagnetic calorimeter of the CMS experiment. New tests are foreseen using a complete module consisting of nine crystals, each one readout by two QUADs

  14. SiPM based readout system for PbWO{sub 4} crystals

    Energy Technology Data Exchange (ETDEWEB)

    Berra, A., E-mail: alessandro.berra@gmail.com [Università degli Studi dell' Insubria e INFN sezione di Milano Bicocca, Via Valleggio, 11-22100 Como (Italy); Bolognini, D.; Bonfanti, S. [Università degli Studi dell' Insubria e INFN sezione di Milano Bicocca, Via Valleggio, 11-22100 Como (Italy); Bonvicini, V. [INFN sezione di Trieste (Italy); Lietti, D. [Università degli Studi dell' Insubria e INFN sezione di Milano Bicocca, Via Valleggio, 11-22100 Como (Italy); Penzo, A. [INFN sezione di Trieste (Italy); Prest, M.; Stoppani, L. [Università degli Studi dell' Insubria e INFN sezione di Milano Bicocca, Via Valleggio, 11-22100 Como (Italy); Vallazza, E. [INFN sezione di Trieste (Italy)

    2013-08-01

    Silicon PhotoMultipliers (SiPMs) consist of a matrix of small passively quenched silicon avalanche photodiodes operated in limited Geiger-mode (GM-APDs) and read out in parallel from a common output node. Each pixel (with a typical size in the 20–100 μm range) gives the same current response when hit by a photon; the SiPM output signal is the sum of the signals of all the pixels, which depends on the light intensity. The main advantages of SiPMs with respect to photomultiplier tubes (PMTs) are essentially the small dimensions, the insensitivity to magnetic fields and a low bias voltage. This contribution presents the performance of a SiPM based readout system for crystal calorimeters developed in the framework of the FACTOR/TWICE collaboration. The SiPM used for the test is a new device produced by FBK-irst which consists in a matrix of four sensors embedded in the same silicon substrate, called QUAD. The SiPM has been coupled to a lead tungstate crystal, an early-prototype version of the crystals developed for the electromagnetic calorimeter of the CMS experiment. New tests are foreseen using a complete module consisting of nine crystals, each one readout by two QUADs.

  15. Development of an X-ray fluorescence holographic measurement system for protein crystals

    Energy Technology Data Exchange (ETDEWEB)

    Sato-Tomita, Ayana, E-mail: ayana.sato@jichi.ac.jp, E-mail: shibayam@jichi.ac.jp, E-mail: hayashi.koichi@nitech.ac.jp; Shibayama, Naoya, E-mail: ayana.sato@jichi.ac.jp, E-mail: shibayam@jichi.ac.jp, E-mail: hayashi.koichi@nitech.ac.jp; Okabe, Takahiro [Division of Biophysics, Department of Physiology, Jichi Medical University, Yakushiji, Shimotsuke 329-0498 (Japan); Happo, Naohisa [Department of Computer and Network Engineering, Graduate School of Information Sciences, Hiroshima City University, Asa-Minami-Ku, Hiroshima 731-3194 (Japan); Kimura, Koji [Department of Physical Science and Engineering, Nagoya Institute of Technology, Gokiso, Showa, Nagoya 466-8555 (Japan); Matsushita, Tomohiro [Japan Synchrotron Radiation Research Institute (JASRI), SPring-8, Sayo, Hyogo 679-5198 (Japan); Park, Sam-Yong [Drug Design Laboratory, Department of Medical Life Science, Yokohama City University, Suehiro, Tsurumi, Yokohama 230-0045 (Japan); Sasaki, Yuji C. [Department of Advanced Material Science, Graduate School of Frontier Science, The University of Tokyo, Kashiwanoha, Kashiwa 277-8561 (Japan); Hayashi, Kouichi, E-mail: ayana.sato@jichi.ac.jp, E-mail: shibayam@jichi.ac.jp, E-mail: hayashi.koichi@nitech.ac.jp [Department of Physical Science and Engineering, Nagoya Institute of Technology, Gokiso, Showa, Nagoya 466-8555 (Japan); Frontier Research Institute for Materials Science, Nagoya Institute of Technology, Gokiso, Showa, Nagoya 466-8555 (Japan)

    2016-06-15

    Experimental procedure and setup for obtaining X-ray fluorescence hologram of crystalline metalloprotein samples are described. Human hemoglobin, an α{sub 2}β{sub 2} tetrameric metalloprotein containing the Fe(II) heme active-site in each chain, was chosen for this study because of its wealth of crystallographic data. A cold gas flow system was introduced to reduce X-ray radiation damage of protein crystals that are usually fragile and susceptible to damage. A χ-stage was installed to rotate the sample while avoiding intersection between the X-ray beam and the sample loop or holder, which is needed for supporting fragile protein crystals. Huge hemoglobin crystals (with a maximum size of 8 × 6 × 3 mm{sup 3}) were prepared and used to keep the footprint of the incident X-ray beam smaller than the sample size during the entire course of the measurement with the incident angle of 0°-70°. Under these experimental and data acquisition conditions, we achieved the first observation of the X-ray fluorescence hologram pattern from the protein crystals with minimal radiation damage, opening up a new and potential method for investigating the stereochemistry of the metal active-sites in biomacromolecules.

  16. Mechanisms of heterogeneous crystal growth in atomic systems: insights from computer simulations.

    Science.gov (United States)

    Gulam Razul, M S; Hendry, J G; Kusalik, P G

    2005-11-22

    In this paper we analyze the atomic-level structure of solid/liquid interfaces of Lennard-Jones fcc systems. The 001, 011, and 111 faces are examined during steady-state growth and melting of these crystals. The mechanisms of crystallization and melting are explored using averaged configurations generated during these steady-state runs, where subsequent tagging and labeling of particles at the interface provide many insights into the detailed atomic behavior at the freezing and melting interfaces. The interfaces are generally found to be rough and we observe the structure of freezing and melting interfaces to be very similar. Large structural fluctuations with solidlike and liquidlike characteristics are apparent in both the freezing and melting interfaces. The behavior at the interface observed under either growth or melting conditions reflects a competition between ordering and disordering processes. In addition, we observe atom hopping that imparts liquidlike characteristics to the solid side of the interfaces for all three crystal faces. Solid order is observed to extend as rough, three-dimensional protuberances through the interface, particularly for the 001 and 011 faces. We are also able to reconcile our different measures for the interfacial width and address the onset of asymmetry in the growth rates at high rates of crystal growth/melting.

  17. Development of an X-ray fluorescence holographic measurement system for protein crystals

    International Nuclear Information System (INIS)

    Sato-Tomita, Ayana; Shibayama, Naoya; Okabe, Takahiro; Happo, Naohisa; Kimura, Koji; Matsushita, Tomohiro; Park, Sam-Yong; Sasaki, Yuji C.; Hayashi, Kouichi

    2016-01-01

    Experimental procedure and setup for obtaining X-ray fluorescence hologram of crystalline metalloprotein samples are described. Human hemoglobin, an α_2β_2 tetrameric metalloprotein containing the Fe(II) heme active-site in each chain, was chosen for this study because of its wealth of crystallographic data. A cold gas flow system was introduced to reduce X-ray radiation damage of protein crystals that are usually fragile and susceptible to damage. A χ-stage was installed to rotate the sample while avoiding intersection between the X-ray beam and the sample loop or holder, which is needed for supporting fragile protein crystals. Huge hemoglobin crystals (with a maximum size of 8 × 6 × 3 mm"3) were prepared and used to keep the footprint of the incident X-ray beam smaller than the sample size during the entire course of the measurement with the incident angle of 0°-70°. Under these experimental and data acquisition conditions, we achieved the first observation of the X-ray fluorescence hologram pattern from the protein crystals with minimal radiation damage, opening up a new and potential method for investigating the stereochemistry of the metal active-sites in biomacromolecules.

  18. Purification and crystallization of mono-ubiquitylated ubiquitin receptor Rpn10

    International Nuclear Information System (INIS)

    Keren-Kaplan, Tal; Prag, Gali

    2012-01-01

    A novel reconstitution system for the modification and purification of ubiquitylated proteins yielded the first diffracting crystals of a ubiquitylated substrate, namely Rpn10. Protein ubiquitylation controls nearly all cellular pathways in eukaryotes. A repertoire of proteins named ubiquitin (Ub) receptors harbouring ubiquitin-binding domains (UBDs) recognize ubiquitylated proteins. These Ub receptors decode the Ub signal by tethering a UBD or UBDs to a functional domain or domains, thus linking the ubiquitylated target to a specific function. The rapid dynamics of ubiquitylation/deubiquitylation has impeded the characterization of ubiquitylated proteins. To bypass this obstacle, a recently developed synthetic system that reconstructs the entire eukaryotic ubiquitylation cascade in Escherichia coli was used to purify the mono-ubiquitylated form of the regulatory proteasomal non-ATPase subunit (Ub-Rpn10) from Saccharomyces cerevisiae. Here, the first crystallization and data collection of Ub-Rpn10 is reported. Purified Ub-Rpn10 was crystallized in 12%(w/v) PEG 20 000, 0.1 M MES pH 6.5 and yielded thin rhombus-shaped crystals. X-ray analysis revealed that these crystals belonged to the monoclinic system C2, with unit-cell parameters a = 107.3, b = 49.7, c = 81.3 Å, α = γ = 90.0, β = 130.5°. A full synchrotron data set has been collected, merged and scaled with a diffraction limit of 3.14 Å

  19. High-resolution monochromatic x-ray imaging system based on spherically bent crystals

    International Nuclear Information System (INIS)

    Aglitskiy, Y.; Lehecka, T.; Obenschain, S.; Bodner, S.; Pawley, C.; Gerber, K.; Sethian, J.; Brown, C.M.; Seely, J.; Feldman, U.; Holland, G.

    1998-01-01

    We have developed an improved x-ray imaging system based on spherically curve crystals. It is designed and used for diagnostics of targets ablatively accelerated by the Nike KrF laser. A spherically curved quartz crystal (2d=6.687 Angstrom, R=200 mm) has been used to produce monochromatic backlit images with the He-like Si resonance line (1865 eV) as the source of radiation. The spatial resolution of the x-ray optical system is 1.7 μm in selected places and 2 - 3 μm over a larger area. Time-resolved backlit monochromatic images of polystyrene planar targets driven by the Nike facility have been obtained with a spatial resolution of 2.5 μm in selected places and 5 μm over the focal spot of the Nike laser. copyright 1998 Optical Society of America

  20. A simple model for localized-itinerant magnetic systems: crystal field effects

    International Nuclear Information System (INIS)

    Iannarella, L.; Silva, X.A. da; Guimarares, A.P.

    1989-01-01

    The magnetic behavior of a system consisting of localized electrons coupled to conduction electrons and submitted to an axial crystral field at T=0 K is ivestigated within the framework of the molecular field approximation. An analytical ionic magnetic state equation is deduced; it shows how the magnetization depends on the model parameters (exchange, crystal field, band occupation) and external magnetic field. A condition for the onset of spontaneous magnetic order is obtained and the ferro - and paramagnetic phases are studied. This study displays several features of real magnetic systems, including quenching or total suppression of the magnetic moments (depending on the relative value of the crystal field parameter) and exchange enhacement. The relevance of such model for the description of rare-earth intermetallic compounds is discussed. (author) [pt

  1. Random crystal field effects on the integer and half-integer mixed-spin system

    Science.gov (United States)

    Yigit, Ali; Albayrak, Erhan

    2018-05-01

    In this work, we have focused on the random crystal field effects on the phase diagrams of the mixed spin-1 and spin-5/2 Ising system obtained by utilizing the exact recursion relations (ERR) on the Bethe lattice (BL). The distribution function P(Di) = pδ [Di - D(1 + α) ] +(1 - p) δ [Di - D(1 - α) ] is used to randomize the crystal field.The phase diagrams are found to exhibit second- and first-order phase transitions depending on the values of α, D and p. It is also observed that the model displays tricritical point, isolated point, critical end point and three compensation temperatures for suitable values of the system parameters.

  2. Crystal scintillators for use in check-light source for thermoluminescent systems

    Science.gov (United States)

    Nagpal, J. S.; Sabharwal, S. C.; Chougaonkar, M. P.; Godbole, S. V.

    1999-08-01

    Beta ( 63Ni, Emax 0.063 MeV) excited radioluminescence of indigenously grown crystal scintillators CsI(Tl), Bi 4Ge 3O 12 and CdWO 4 has been studied for its use in check-light source needed for thermoluminescence systems. Temperature coefficient of the light output over 298-323 K and the beta-induced TL of the scintillators over 298-553 K are reported.

  3. Pattern transition between periodic Liesegang pattern and crystal growth regime in reaction-diffusion systems

    Science.gov (United States)

    Lagzi, István; Ueyama, Daishin

    2009-01-01

    The pattern transition between periodic precipitation pattern formation (Liesegang phenomenon) and pure crystal growth regimes is investigated in silver nitrate and potassium dichromate system in mixed agarose-gelatin gel. Morphologically different patterns were found depending on the quality of the gel, and transition between these typical patterns can be controlled by the concentration of gelatin in mixed gel. Effect of temperature and hydrodynamic force on precipitation pattern structure was also investigated.

  4. Highly oriented Bi-system bulk sample prepared by a decomposition-crystallization process

    International Nuclear Information System (INIS)

    Xi Zhengping; Zhou Lian; Ji Chunlin

    1992-01-01

    A decomposition-crystallization method, preparing highly oriented Bi-system bulk sample is reported. The effects of processing parameter, decomposition temperature, cooling rate and post-treatment condition on texture and superconductivity are investigated. The method has successfully prepared highly textured Bi-system bulk samples. High temperature annealing does not destroy the growing texture, but the cooling rate has some effect on texture and superconductivity. Annealing in N 2 /O 2 atmosphere can improve superconductivity of the textured sample. The study on the superconductivity of the Bi(Pb)-Sr-Ca-Cu-O bulk material has been reported in numerous papers. The research on J c concentrates on the tape containing the 2223 phase, with very few studies on the J c of bulk sample. The reason for the lack of studies is that the change of superconducting phases at high temperatures has not been known. The authors have reported that the 2212 phase incongruently melted at about 875 degrees C and proceeded to orient the c-axis perpendicular to the surface in the process of crystallization of the 2212 phase. Based on that result, a decomposition-crystallization method was proposed to prepare highly oriented Bi-system bulk sample. In this paper, the process is described in detail and the effects of processing parameters on texture and superconductivity are reported

  5. Performance evaluation of a crystal-enhanced collimation system for the LHC

    CERN Document Server

    Previtali, Valentina; Assmann, Ralph

    2010-01-01

    The Large Hadron Collider (LHC) has been constructed at CERN (Conseil Européen pour la Recherche Nucléaire, Geneva, Switzerland), and recently started up. The LHC beams, currently accelerated to 3.5 TeV, are meant to reach the nominal energy of 7 TeV, and a total stored energy, in nominal conditions, of 360 MJ per beam. The contrast between the huge stored power and the delicate cryogenic environment calls for a sophisticated collimation system. For overcoming the limitations of the actual collimation system, different upgrade solutions have been considered; this Ph.D. work gives a first performance evaluation of a crystal-enhanced collimation system by analytical, experimental and simulation investigations. In this work, two crystal collimation experiments are described: the T980 (Teva- tron, Chicago, U.S.) and the UA9 (SPS, CERN, Geneva, Switzerland). The data are analyzed and actual crystal performances are measured. These experimental results and their cross-check with dedicated simulations constitute...

  6. Growth and physicochemical properties of second-order nonlinear optical 2-amino-5-chloropyridinium trichloroacetate single crystals

    Science.gov (United States)

    Renugadevi, R.; Kesavasamy, R.

    2015-09-01

    The growth of organic nonlinear optical (NLO) crystal 2-amino-5-chloropyridinium trichloroacetate (2A5CPTCA) has been synthesized and single crystals have been grown from methanol solvent by slow evaporation technique. The grown crystals were subjected to various characterization analyses in order to find out the suitability for device fabrication. Single crystal X-ray diffraction analysis reveals that 2A5CPTCA crystallizes in monoclinic system with the space group Cc. The grown crystal was further characterized by Fourier transform infrared spectral analysis to find out the functional groups. The nuclear magnetic resonance spectroscopy is a research technique that exploits the magnetic properties of certain atomic nuclei. The optical transparency window in the visible and near-IR (200--1100 nm) regions was found to be good for NLO applications. Thermogravimetric analysis and differential thermal analysis were used to study its thermal properties. The powder second harmonic generation efficiency measurement with Nd:YAG laser (1064 nm) radiation shows that the highest value when compared with the standard potassium dihydrogen phosphate crystal.

  7. Atomic Origins of Monoclinic-Tetragonal (Rutile) Phase Transition in Doped VO 2 Nanowires

    KAUST Repository

    Asayesh-Ardakani, Hasti

    2015-10-12

    There has been long-standing interest in tuning the metal-insulator phase transition in vanadium dioxide (VO) via the addition of chemical dopants. However, the underlying mechanisms by which doping elements regulate the phase transition in VO are poorly understood. Taking advantage of aberration-corrected scanning transmission electron microscopy, we reveal the atomistic origins by which tungsten (W) dopants influence the phase transition in single crystalline WVO nanowires. Our atomically resolved strain maps clearly show the localized strain normal to the (122¯) lattice planes of the low W-doped monoclinic structure (insulator). These strain maps demonstrate how anisotropic localized stress created by dopants in the monoclinic structure accelerates the phase transition and lead to relaxation of structure in tetragonal form. In contrast, the strain distribution in the high W-doped VO structure is relatively uniform as a result of transition to tetragonal (metallic) phase. The directional strain gradients are furthermore corroborated by density functional theory calculations that show the energetic consequences of distortions to the local structure. These findings pave the roadmap for lattice-stress engineering of the MIT behavior in strongly correlated materials for specific applications such as ultrafast electronic switches and electro-optical sensors.

  8. Finite element analysis of the tetragonal to monoclinic phase transformation during oxidation of zirconium alloys

    Science.gov (United States)

    Platt, P.; Frankel, P.; Gass, M.; Howells, R.; Preuss, M.

    2014-11-01

    Corrosion is a key limiting factor in the degradation of zirconium alloys in light water reactors. Developing a mechanistic understanding of the corrosion process offers a route towards improving safety and efficiency as demand increases for higher burn-up of fuel. Oxides formed on zirconium alloys are composed of both monoclinic and meta-stable tetragonal phases, and are subject to a number of potential mechanical degradation mechanisms. The work presented investigates the link between the tetragonal to monoclinic oxide phase transformation and degradation of the protective character of the oxide layer. To achieve this, Abaqus finite element analysis of the oxide phase transformation has been carried out. Study of the change in transformation strain energy shows how relaxation of oxidation induced stress and fast fracture at the metal-oxide interface could destabilise the tetragonal phase. Central to this is the identification of the transformation variant most likely to form, and understanding why twinning of the transformed grain is likely to occur. Development of transformation strain tensors and analysis of the strain components allows some separation of dilatation and shear effects. Maximum principal stress is used as an indication of fracture in the surrounding oxide layer. Study of the stress distributions shows the way oxide fracture is likely to occur and the differing effects of dilatation and shape change. Comparison with literature provides qualitative validation of the finite element simulations.

  9. Finite element analysis of the tetragonal to monoclinic phase transformation during oxidation of zirconium alloys

    International Nuclear Information System (INIS)

    Platt, P.; Frankel, P.; Gass, M.; Howells, R.; Preuss, M.

    2014-01-01

    Corrosion is a key limiting factor in the degradation of zirconium alloys in light water reactors. Developing a mechanistic understanding of the corrosion process offers a route towards improving safety and efficiency as demand increases for higher burn-up of fuel. Oxides formed on zirconium alloys are composed of both monoclinic and meta-stable tetragonal phases, and are subject to a number of potential mechanical degradation mechanisms. The work presented investigates the link between the tetragonal to monoclinic oxide phase transformation and degradation of the protective character of the oxide layer. To achieve this, Abaqus finite element analysis of the oxide phase transformation has been carried out. Study of the change in transformation strain energy shows how relaxation of oxidation induced stress and fast fracture at the metal–oxide interface could destabilise the tetragonal phase. Central to this is the identification of the transformation variant most likely to form, and understanding why twinning of the transformed grain is likely to occur. Development of transformation strain tensors and analysis of the strain components allows some separation of dilatation and shear effects. Maximum principal stress is used as an indication of fracture in the surrounding oxide layer. Study of the stress distributions shows the way oxide fracture is likely to occur and the differing effects of dilatation and shape change. Comparison with literature provides qualitative validation of the finite element simulations

  10. Finite element analysis of the tetragonal to monoclinic phase transformation during oxidation of zirconium alloys

    Energy Technology Data Exchange (ETDEWEB)

    Platt, P., E-mail: Philip.Platt@manchester.ac.uk [University of Manchester, School of Materials, Materials Performance Centre, Manchester M13 9PL (United Kingdom); Frankel, P. [University of Manchester, School of Materials, Materials Performance Centre, Manchester M13 9PL (United Kingdom); Gass, M.; Howells, R. [AMEC, Walton House, Faraday Street, Birchwood Park, Risley, Warrington WA3 6GA (United Kingdom); Preuss, M. [University of Manchester, School of Materials, Materials Performance Centre, Manchester M13 9PL (United Kingdom)

    2014-11-15

    Corrosion is a key limiting factor in the degradation of zirconium alloys in light water reactors. Developing a mechanistic understanding of the corrosion process offers a route towards improving safety and efficiency as demand increases for higher burn-up of fuel. Oxides formed on zirconium alloys are composed of both monoclinic and meta-stable tetragonal phases, and are subject to a number of potential mechanical degradation mechanisms. The work presented investigates the link between the tetragonal to monoclinic oxide phase transformation and degradation of the protective character of the oxide layer. To achieve this, Abaqus finite element analysis of the oxide phase transformation has been carried out. Study of the change in transformation strain energy shows how relaxation of oxidation induced stress and fast fracture at the metal–oxide interface could destabilise the tetragonal phase. Central to this is the identification of the transformation variant most likely to form, and understanding why twinning of the transformed grain is likely to occur. Development of transformation strain tensors and analysis of the strain components allows some separation of dilatation and shear effects. Maximum principal stress is used as an indication of fracture in the surrounding oxide layer. Study of the stress distributions shows the way oxide fracture is likely to occur and the differing effects of dilatation and shape change. Comparison with literature provides qualitative validation of the finite element simulations.

  11. Atomic Origins of Monoclinic-Tetragonal (Rutile) Phase Transition in Doped VO2 Nanowires.

    Science.gov (United States)

    Asayesh-Ardakani, Hasti; Nie, Anmin; Marley, Peter M; Zhu, Yihan; Phillips, Patrick J; Singh, Sujay; Mashayek, Farzad; Sambandamurthy, Ganapathy; Low, Ke-Bin; Klie, Robert F; Banerjee, Sarbajit; Odegard, Gregory M; Shahbazian-Yassar, Reza

    2015-11-11

    There has been long-standing interest in tuning the metal-insulator phase transition in vanadium dioxide (VO2) via the addition of chemical dopants. However, the underlying mechanisms by which doping elements regulate the phase transition in VO2 are poorly understood. Taking advantage of aberration-corrected scanning transmission electron microscopy, we reveal the atomistic origins by which tungsten (W) dopants influence the phase transition in single crystalline WxV1-xO2 nanowires. Our atomically resolved strain maps clearly show the localized strain normal to the (122̅) lattice planes of the low W-doped monoclinic structure (insulator). These strain maps demonstrate how anisotropic localized stress created by dopants in the monoclinic structure accelerates the phase transition and lead to relaxation of structure in tetragonal form. In contrast, the strain distribution in the high W-doped VO2 structure is relatively uniform as a result of transition to tetragonal (metallic) phase. The directional strain gradients are furthermore corroborated by density functional theory calculations that show the energetic consequences of distortions to the local structure. These findings pave the roadmap for lattice-stress engineering of the MIT behavior in strongly correlated materials for specific applications such as ultrafast electronic switches and electro-optical sensors.

  12. Atomic Origins of Monoclinic-Tetragonal (Rutile) Phase Transition in Doped VO 2 Nanowires

    KAUST Repository

    Asayesh-Ardakani, Hasti; Nie, Anmin; Marley, Peter M.; Zhu, Yihan; Phillips, Patrick J.; Singh, Sujay; Mashayek, Farzad; Sambandamurthy, Ganapathy; Low, Ke Bin; Klie, Robert F.; Banerjee, Sarbajit; Odegard, Gregory M.; Shahbazian-Yassar, Reza

    2015-01-01

    There has been long-standing interest in tuning the metal-insulator phase transition in vanadium dioxide (VO) via the addition of chemical dopants. However, the underlying mechanisms by which doping elements regulate the phase transition in VO are poorly understood. Taking advantage of aberration-corrected scanning transmission electron microscopy, we reveal the atomistic origins by which tungsten (W) dopants influence the phase transition in single crystalline WVO nanowires. Our atomically resolved strain maps clearly show the localized strain normal to the (122¯) lattice planes of the low W-doped monoclinic structure (insulator). These strain maps demonstrate how anisotropic localized stress created by dopants in the monoclinic structure accelerates the phase transition and lead to relaxation of structure in tetragonal form. In contrast, the strain distribution in the high W-doped VO structure is relatively uniform as a result of transition to tetragonal (metallic) phase. The directional strain gradients are furthermore corroborated by density functional theory calculations that show the energetic consequences of distortions to the local structure. These findings pave the roadmap for lattice-stress engineering of the MIT behavior in strongly correlated materials for specific applications such as ultrafast electronic switches and electro-optical sensors.

  13. Applying the X-ray diffraction analysis for estimating the height and width of nanorods in low symmetry crystal multiphase materials

    Science.gov (United States)

    Mokhtari, Ali; Soleimanian, Vishtasb; Dehkordi, Hamed Aleebrahim; Dastafkan, Kamran

    2017-11-01

    In this work the potential of Rietveld refinement procedure is used to study the shape and size of non-spherical nanocrystallites. The main advantages of this approach are that not only it can successfully extend to all nanomaterials with different crystal symmetries but also it can evaluate the various phases of multiple materials comparing to electron microscopy methods. Therefore, between seven crystal systems, the formulation of monoclinic and hexagonal crystals is developed. This procedure is applied for the mixture of sodium carbonate and zinc oxide nanocrystallites at different fractions of doped gadolinium oxide. It is found that the crystallites of sodium carbonate and zinc oxide have the rod and ellipsoidal shapes, respectively. The microstructure results are compared with the results of scanning electron microscopy imaging. Good agreement is achieved between the results of scanning electron microscopy and Rietveld methods.

  14. Modification to an Auger Electron Spectroscopy system for measuring segregation in a bi-crystal

    CSIR Research Space (South Africa)

    Jafta, CJ

    2013-03-01

    Full Text Available . Parameters like temperature measurement, crystal history and spectrometer variables are all adding to the complexity of directly comparing the segregation behaviour from one crystal to another. This investigation makes use of a Cu bi-crystal, modifications...

  15. Neutron single crystal diffraction studies of orientational glass state in the [Rbx(NH4)1-x]3H(SO4)2 mixed crystals

    International Nuclear Information System (INIS)

    Smirnov, L.S.; Reehuis, M.; Loose, A.; Hohlwein, D.; Hoffmann, J.U.; Wozniak, K.; Dominiak, P.; Baranov, A.I.; Dolbinina, V.V.

    2005-01-01

    The [Rb x (NH 4 ) 1-x ] 3 H(SO 4 ) 2 mixed crystal with the concentration x=0.0 at room temperature crystallizes in a monoclinic C2/c with sp.gr. (space group), which is stabilized for x>0.09 down to low temperatures. This system is transformed in the orientational glass state below the freezing temperature T g =30 K. The differential Fourier maps for the [Rb x (NH 4 ) 1-x ] 3 H(SO 4 ) 2 mixed crystals show that if for x=0.0 and 0.11 at 293 K the obtained maps reflect different orientational positions of crystallographically independent NH 4 (1) and NH 4 (2) groups, then the differential Fourier maps for x=0.20 at 9 K in the orientational glass state are similar for both ammonium groups reflecting their static disorder. The existence of the modulated structure in the [Rb x (NH 4 ) 1-x ] 3 H(SO 4 ) 2 mixed crystals with x=0.11 at 2 K is discovered, while the modulated structure for x=0.20 at 2 K is absent. This observation supposes that there should be two different regions of the orientational glass state on x-T phase diagram of the [Rb x (NH 4 ) 1-x ] 3 H(SO 4 ) 2 mixed crystals

  16. Zoom system without moving element by using two liquid crystal lenses with spherical electrode

    Science.gov (United States)

    Yang, Ren-Kai; Lin, Chia-Ping; Su, Guo-Dung J.

    2017-08-01

    A traditional zoom system is composed of several elements moving relatively toward other components to achieve zooming. Unlike tradition system, an electrically control zoom system with liquid crystal (LC) lenses is demonstrated in this paper. To achieve zooming, we apply two LC lenses whose optical power is controlled by voltage to replace two moving lenses in traditional zoom system. The mechanism of zoom system is to use two LC lenses to form a simple zoom system. We found that with such spherical electrodes, we could operate LC lens at voltage range from 31V to 53 V for 3X tunability in optical power. For each LC lens, we use concave spherical electrode which provide lower operating voltage and great tunability in optical power, respectively. For such operating voltage and compact size, this zoom system with zoom ratio approximate 3:1 could be applied to mobile phone, camera and other applications.

  17. Synthesis, Physico-chemical Characterization, Crystal Structure and Influence on Microbial and Tumor Cells of Some Co(II Complexes with 5,7-Dimethyl-1,2,4-triazolo[1,5-a]pyrimidine

    Directory of Open Access Journals (Sweden)

    Luminiţa Măruţescu

    2017-07-01

    Full Text Available Three complexes, namely [Co(dmtp2(OH24][CoCl4] (1, [Co(dmtp2Cl2] (2 and [Co(dmtp2(OH24]Cl2∙2H2O (3 (dmtp: 5,7-dimethyl-1,2,4-triazolo[1,5-a]pyrimidine, were synthesized and characterized by spectral (IR, UV-Vis-NIR, and magnetic measurements at room temperature, as well as single crystal X-ray diffraction. Complex (1 crystallizes in monoclinic system (space group C2/c, complex (2 adopts an orthorhombic system (space group Pbca, and complex (3 crystallizes in triclinic system (space group P1. Various types of extended hydrogen bonds and π–π interactions provide a supramolecular architecture for all complexes. All species were evaluated for antimicrobial activity towards planktonic and biofilm-embedded microbial cells and influence on HEp-2 cell viability, cellular cycle and gene expression.

  18. Synthesis, crystal structure and photo physical properties of isomeric fluorinated s-shaped polyaromatic dibenzo[c,l]chrysene derivatives

    Science.gov (United States)

    Moriguchi, Tetsuji; Tabuchi, Daichi; Yakeya, Daisuke; Tsuge, Akihiko; Jalli, Venkataprasad; Yoza, Kenji

    2018-01-01

    Two s-shaped fluorinated isomeric polyaromatic dibenzo[c,l]chrysene derivatives have been synthesized by a two step process using the Wittig, Heck and iodine promoted cyclization reactions. These cyclized compounds were characterized by 1H NMR and EI-MS. Further, absolute configurations of isomeric 4a and 4b were determined by X-ray diffraction analysis. Compound 4a crystallized under monoclinic system with space group P21/c and compound 4b crystallized under monoclinic system with space group Cc. They have good solubility in common organic solvents such as dichloromethane, chloroform and THF. Photophysical properties of 4a and 4b were evaluated by using UV-Visible and Fluorescence spectrophotometer. Compounds 4a and 4b showed strong absorption maximum wavelength at 317 nm. The emission spectra of 4a and 4b displayed sharp peaks in the visible region from 417 to 441 nm. The shape of the UV-Visible and Fluorescence spectra of 4a and 4b looks almost identical. But compound 4a exhibited better fluorescence intensity than compound 4b. This difference may be due to the difference in the configuration of compounds 4a and 4b.

  19. Structural, electronic and optical properties of monoclinic Na2Ti3O7 from density functional theory calculations: A comparison with XRD and optical absorption measurements

    Science.gov (United States)

    Araújo-Filho, Adailton A.; Silva, Fábio L. R.; Righi, Ariete; da Silva, Mauricélio B.; Silva, Bruno P.; Caetano, Ewerton W. S.; Freire, Valder N.

    2017-06-01

    Powder samples of bulk monoclinic sodium trititanate Na2Ti3O7 were prepared carefully by solid state reaction, and its monoclinic P21/m crystal structure and morphology were characterized by X-ray powder diffraction (XRD) and scanning electron microscopy (SEM), respectively. Moreover, the sodium trititanate main energy band gap was estimated as Eg=3.51±0.01 eV employing UV-Vis spectroscopy, which is smaller than the measured 3.70 eV energy gap published previously by other authors. Aiming to achieve a better understanding of the experimental data, density functional theory (DFT) computations were performed within the local density and generalized gradient approximations (LDA and GGA, respectively) taking into account dispersion effects through the scheme of Tkatchenko and Scheffler (GGA+TS). Optimal lattice parameters, with deviations relative to measurements Δa=-0.06 Å, Δb=0.02 Å, and Δc=-0.09 Å, were obtained at the GGA level, which was then used to simulate the sodium trititanate electronic and optical properties. Indirect band transitions have led to a theoretical gap energy value of about 3.25 eV. Our results, however, differ from pioneer DFT results with respect to the specific Brillouin zone vectors for which the indirect transition with smallest energy value occurs. Effective masses for electrons and holes were also estimated along a set of directions in reciprocal space. Lastly, our calculations revealed a relatively large degree of optical isotropy for the Na2Ti3O7 optical absorption and complex dielectric function.

  20. Sintering, consolidation, reaction and crystal growth by the spark plasma system (SPS)

    Energy Technology Data Exchange (ETDEWEB)

    Omori, M. [Tohoku Univ., Sendai (Japan). Inst. for Materials Research

    2000-08-15

    The graphite die set in spark plasma system (SPS) is heated by a pulse direct current. Weak plasma, discharge impact, electric field and electric current, which are based on this current, induce good effects on materials in the die. The surface films of aluminum and pure WC powders are ruptured by the spark plasma. Pure AlN powder is sintered without sintering additives in the electric field. The spark plasma leaves discharge patterns on insulators. Organic fibers are etched by the spark plasma. Thermosetting polyimide is consolidated by the spark plasma. Insoluble polymonomethylsilane is rearranged into the soluble one by the spark plasma. A single crystal of CoSb{sub 3} is grown from the compound powders in the electric field by slow heating. Coupled crystals of eutectic powder are connected with each other in the electric field. (orig.)

  1. NATO Advanced Research Workshop on Physics and Chemistry of Finite Systems : from Clusters to Crystals

    CERN Document Server

    Khanna, S; Rao, B

    1992-01-01

    Recent innovations in experimental techniques such as molecular and cluster beam epitaxy, supersonic jet expansion, matrix isolation and chemical synthesis are increasingly enabling researchers to produce materials by design and with atomic dimension. These materials constrained by sire, shape, and symmetry range from clusters containing as few as two atoms to nanoscale materials consisting of thousands of atoms. They possess unique structuraI, electronic, magnetic and optical properties that depend strongly on their size and geometry. The availability of these materials raises many fundamental questions as weIl as technological possibilities. From the academic viewpoint, the most pertinent question concerns the evolution of the atomic and electronic structure of the system as it grows from micro clusters to crystals. At what stage, for example, does the cluster look as if it is a fragment of the corresponding crystal. How do electrons forming bonds in micro-clusters transform to bands in solids? How do the s...

  2. Geometric phase for a two-level system in photonic band gab crystal

    Science.gov (United States)

    Berrada, K.

    2018-05-01

    In this work, we investigate the geometric phase (GP) for a qubit system coupled to its own anisotropic and isotropic photonic band gap (PBG) crystal environment without Born or Markovian approximation. The qubit frequency affects the GP of the qubit directly through the effect of the PBG environment. The results show the deviation of the GP depends on the detuning parameter and this deviation will be large for relatively large detuning of atom frequency inside the gap with respect to the photonic band edge. Whereas for detunings outside the gap, the GP of the qubit changes abruptly to zero, exhibiting collapse phenomenon of the GP. Moreover, we find that the GP in the isotropic PBG photonic crystal is more robust than that in the anisotropic PBG under the same condition. Finally, we explore the relationship between the variation of the GP and population in terms of the physical parameters.

  3. Noise filtering in a multi-channel system using a tunable liquid crystal photonic bandgap fiber

    DEFF Research Database (Denmark)

    Petersen, Martin Nordal; Scolari, Lara; Tokle, Torger

    2008-01-01

    This paper reports on the first application of a liquid crystal infiltrated photonic bandgap fiber used as a tunable filter in an optical transmission system. The device allows low-cost amplified spontaneous emission (ASE) noise filtering and gain equalization with low insertion loss and broad...... tunability. System experiments show that the use of this filter increases for times the distance over which the optical signal-to-noise ratio (OSNR) is sufficient for error-free transmission with respect to the case in which no filtering is used....

  4. Growth of yttrium iron garnet single crystals in Na2O-B2O3 flux system in air

    International Nuclear Information System (INIS)

    Bandyopadhyay, Tarun; Saha, Prasenjit

    1977-01-01

    Detailed studies of growth of yttrium iron garnet (YIG) in the flux system Na 2 O-B 2 O 3 were made to delineate the phase stability regions of YIG and the neighbouring crystalline phases, and a tentative working diagram of Na 2 O-B 2 O 3 -YIG in air was drawn from the results of small batch crystal growth runs and solubility studies. The occurrence of a rather narrow field of YIG crystallization in this system was explained on the basis of relative solubilities of different oxides constituting YIG. Several long-time growth runs with some typical compositions were carried out in this system to evaluate its suitability for bulk growth of YIG crystals. The system, although possessing some inherent advantages, was found to suffer from limitations because the maximum size of the self-nucleated crystals grown hardly exceeded 2.00 mm. (author)

  5. Photonic crystal fibers used in a multi-wavelength source and as transmission fiber in a WDM system

    DEFF Research Database (Denmark)

    Andersen, Peter Andreas; Zsigri, Beata; Peucheret, Christophe

    2004-01-01

    We present a WDM system based entirely on photonic crystal fibers. It includes a novel dispersion flattened highly nonlinear PCF to generate supercontinuum used in a multiwavelength pulse source and a 5.6 km transmission PCF.......We present a WDM system based entirely on photonic crystal fibers. It includes a novel dispersion flattened highly nonlinear PCF to generate supercontinuum used in a multiwavelength pulse source and a 5.6 km transmission PCF....

  6. L-tyrosine hydrochloride crystals under high pressures via Raman Spectroscopy

    Energy Technology Data Exchange (ETDEWEB)

    Santos, C.A.A.S.; Facanha Filho, P.F.; Santos, A.O. dos; Ribeiro, L.H.L.; Victor, F.M.S.; Abreu, D.C.; Carvalho, J.O.; Soares, R.A.; Sousa, J.C.F.; Lima, R.C.; Cavaignac, A.O. [Universidade Federal do Maranhao (UFMA), MA (Brazil)

    2016-07-01

    Full text: Amino acid single crystals have been attracted researchers in recent years due to their potential applications as second harmonic generator. The goal of this work is to produce semi organic single crystals of L-tyrosine hydrochloride (LTHCl) and verify the behavior of their vibrational normal modes under high pressures and the stability of material in these conditions extremes. The LTHCl single crystals were produced for solubilization of amino acid L-tyrosine in hydrochloric acid by slow evaporation technique of the solvent in room temperature. The technique of X-ray diffraction (XRD) and the refinement of structure by the Rietveld method were used to confirm the crystal structure. The LTHCl crystal belongs to the monoclinic crystal system having two molecules per unit cell. The refinement by the Rietveld method showed good results with Rwp = 8.49% and Rp = 6.29% with S = 1.13. Raman scattering measurements as a function of pressure was performed in a piece of crystal from the ambient pressure to 7.2 GPa and Nujol was used as pressure medium. It was observed the appearance of a weak band around 163 cm-1 between pressures of 0.5 and 1.0 GPa, which characterize an phase transition undergone by the crystal. Moreover, this band gains intensity as pressure increases while gradual decreasing relative intensity of the very strong band at 123 cm-1 for all range of pressure also was observed. In fact, almost all bands of the spectra have undergone strong decreasing up to 7.2 GPa. However, on release of pressure the crystal has reached the original phase again. Therefore, the results showed this material cannot be suitable for the application (NLO) in this range of pressure. (author)

  7. KINETIC STUDY OF SELECTIVE GAS-PHASE OXIDATION OF ISOPROPANOL TO ACETONE USING MONOCLINIC ZRO2 AS A CATALYST

    Directory of Open Access Journals (Sweden)

    Mohammad Sadiq

    2015-08-01

    Full Text Available Zirconia was prepared by a precipitation method and calcined at 723 K, 1023 K, and 1253 K in order to obtain monoclinic zirconia. The prepared zirconia was characterized by XRD, SEM, EDX, surface area and pore size analyzer, and particle size analyzer. Monoclinic ZrO2 as a catalyst was used for the gas-phase oxidation of isopropanol to acetone in a Pyrex-glass-flow-type reactor with a temperature range of 443 K - 473 K. It was found that monoclinic ZrO2 shows remarkable catalytic activity (68% and selectivity (100% for the oxidation of isopropanol to acetone. This kinetic study reveals that the oxidation of isopropanol to acetone follows the L-H mechanism.

  8. Numerical simulations of crystal growth in a transdermal drug delivery system

    Science.gov (United States)

    Zeng, Jianming; Jacob, Karl I.; Tikare, Veena

    2004-02-01

    Grain growth by precipitation and Ostwald ripening in an unstressed matrix of a dissolved crystallizable component was simulated using a kinetic Monte Carlo model. This model was used previously to study Ostwald ripening in the high crystallizable component regime and was shown to correctly simulate solution, diffusion and precipitation. In this study, the same model with modifications was applied to the low crystallizable regime of interest to the transdermal drug delivery system (TDS) community. We demonstrate the model's utility by simulating precipitation and grain growth during isothermal storage at different supersaturation conditions. The simulation results provide a first approximation for the crystallization occurring in TDS. It has been reported that for relatively higher temperature growth of drug crystals in TDS occurs only in the middle third of the polymer layer. The results from the simulations support these findings that crystal growth is limited to the middle third of the region, where the availability of crystallizable components is the highest, for cluster growth at relatively high temperature.

  9. Time resolution deterioration with increasing crystal length in a TOF-PET system

    CERN Document Server

    Gundacker, S; Auffray, E; Jarron, P; Meyer, T; Lecoq, P

    2014-01-01

    Highest time resolution in scintillator based detectors is becoming more and more important. In medical detector physics L(Y)SO scintillators are commonly used for time of flight positron emission tomography (TOF-PET). Coincidence time resolutions (CTRs) smaller than 100 ps FWHM are desirable in order to improve the image signal to noise ratio and thus give benefit to the patient by shorter scanning times. Also in high energy physics there is the demand to improve the timing capabilities of calorimeters down to 10 ps. To achieve these goals it is important to study the whole chain, i.e. the high energy particle interaction in the crystal, the scintillation process itself, the scintillation light transfer in the crystal, the photodetector and the electronics. Time resolution measurements for a PET like system are performed with the time-over-threshold method in a coincidence setup utilizing the ultra-fast amplifier-discriminator NINO. With 2×2×3 mm3 LSO:Ce codoped 0.4%Ca crystals coupled to commercially avai...

  10. The crystal structure and the phase transitions of pyridinium trifluoromethanesulfonate

    International Nuclear Information System (INIS)

    Jesariew, Dominik; Ilczyszyn, Maria M; Pietraszko, Adam

    2014-01-01

    The calorimetric and optical studies and the structural properties of pyridinium trifluoromethanesulfonate (abbreviated as PyHOTf) are reported. A sequence of four fully reversible solid–solid phase transitions, at 223.0, 309.0, 359.9 and 394.3 K, has been discovered. The phase transition sequence was confirmed by x-ray diffraction data. The crystal structures of three phases (V, IV and III) have been determined from the single crystal x-ray diffraction data. Structural properties of the high temperature phases are characterized using powder x-ray diffraction data measured in the 290–425 K temperature range. The structural changes triggered by the temperature change are discussed in relation to the phase transitions. Two low temperature phases (V and IV) belong to the P4 3 2 1 2 space group of the tetragonal system. The intermediate phases (III and II) are monoclinic and the prototype high temperature phase (I) is a pseudo-cubic (tetragonal) one. The low temperature phases (V and IV) are well ordered. The crystal structure of intermediate (III and II) and prototype (I) phases are characterized by high disorder of the pyridinium cations and triflate anions. (papers)

  11. Crystal structure and phase transitions of sodium potassium niobate perovskites

    Science.gov (United States)

    Tellier, J.; Malic, B.; Dkhil, B.; Jenko, D.; Cilensek, J.; Kosec, M.

    2009-02-01

    This paper presents the crystal structure and the phase transitions of K xNa 1- xNbO 3 (0.4 ≤ x ≤ 0.6). X-ray diffraction measurements were used to follow the change of the unit-cell parameters and the symmetry in the temperature range 100-800 K. At room temperature all the compositions exhibited a monoclinic metric of the unit cell with a small monoclinic distortion (90.32° ≤ β ≤ 90.34°). No major change of symmetry was evidenced in the investigated compositional range, which should be characteristic of the morphotropic phase-boundary region. With increasing temperature, the samples underwent first-order monoclinic-tetragonal and tetragonal-cubic transitions. Only the potassium-rich phases were rhombohedral at 100 K.

  12. Structural, vibrational and thermal characterization of phase transformation in L-histidinium bromide monohydrate single crystals

    Energy Technology Data Exchange (ETDEWEB)

    Moura, G.M. [Universidade Federal do Maranhão, CCSST, Imperatriz, MA, 65900-410 (Brazil); Universidade Federal do Sul e Sudeste do Pará, ICEN, Marabá, PA 68505-080 (Brazil); Carvalho, J.O. [Universidade Federal do Maranhão, CCSST, Imperatriz, MA, 65900-410 (Brazil); Instituto Federal do Tocantins, Araguaína, TO, 77.826-170 (Brazil); Silva, M.C.D.; Façanha Filho, P.F. [Universidade Federal do Maranhão, CCSST, Imperatriz, MA, 65900-410 (Brazil); Santos, A.O. dos, E-mail: adenilson1@gmail.com [Universidade Federal do Maranhão, CCSST, Imperatriz, MA, 65900-410 (Brazil)

    2015-09-01

    L-Histidinium bromide monohydrate (LHBr) single crystal is a nonlinear optical material. In this work the high temperature phase transformation and the thermal stability of single crystals of LHBr was investigated by X-ray diffraction, thermogravimetric analysis, differential thermal analysis, differential scanning calorimetry and Raman spectroscopy. The results showed the LHBr phase transformation of orthorhombic (P2{sub 1}2{sub 1}2{sub 1}) to monoclinic system (P 1 2 1) at 120 °C, with the lattice parameters a = 12.162(1) Å, b = 16.821(2) Å, c = 19.477(2) Å and β = 108.56(2)°. These techniques are complementary and confirm the structural phase transformation due to loss water of crystallization. - Highlights: • -histidinium bromide single crystal was grown by slow evaporation technique. • X-ray diffraction characterize the high-temperature phase transformation. • The structural phase transformation occur due to loss of water of crystallization. • The LHBr thermal expansion coefficients exhibit an anisotropic behavior.

  13. Ternary systems Sr-{Ni,Cu}-Si: Phase equilibria and crystal structure of ternary phases

    International Nuclear Information System (INIS)

    Nasir, Navida; Melnychenko-Koblyuk, Nataliya; Grytsiv, Andriy; Rogl, Peter; Giester, Gerald; Wosik, Jaroslaw; Nauer, Gerhard E.

    2010-01-01

    Phase relations were established in the Sr-poor part of the ternary systems Sr-Ni-Si (900 deg. C) and Sr-Cu-Si (800 deg. C) by light optical microscopy, electron probe microanalysis and X-ray diffraction on as cast and annealed alloys. Two new ternary compounds SrNiSi 3 (BaNiSn 3 -type) and SrNi 9-x Si 4+x (own-type) were found in the Sr-Ni-Si system along with previously reported Sr(Ni x Si 1-x ) 2 (AlB 2 -type). The crystal structure of SrNi 9-x Si 4+x (own-type, x=2.7, a=0.78998(3), c=1.1337(2) nm; space group P4/nbm) was determined from X-ray single crystal counter to be a low symmetry derivative of the cubic, parent NaZn 13 -type. At higher Si-content X-ray Rietveld refinements reveal the formation of a vacant site (□) corresponding to a formula SrNi 5.5 Si 6.5 □ 1.0 . Phase equilibria in the Sr-Cu-Si system are characterized by the compounds SrCu 2-x Si 2+x (ThCr 2 Si 2 -type), Sr(Cu x Si 1-x ) 2 (AlB 2 -type), SrCu 9-x Si 4+x (0≤x≤1.0; CeNi 8.5 Si 4.5 -type) and SrCu 13-x Si x (4≤x≤1.8; NaZn 13 -type). The latter two structure types appear within a continuous solid solution. Neither a type-I nor a type-IX clathrate compound was encountered in the Sr-{Cu,Ni}-Si systems. Structural details are furthermore given for about 14 new ternary compounds from related alloy systems with Ba. - Graphical abstract: The crystal structure of SrNi 9-x Si 4+x (own-type, x=2.7, a=0.78998(3), c=1.1337(2) nm; space group P4/nbm) was determined from X-ray single crystal counter to be a low symmetry derivative of the cubic, parent NaZn 13 -type and is related to CeNi 8.5 Si 4.5 -type.

  14. Effect of boron oxide on the cubic-to-monoclinic phase transition in yttria-stabilized zirconia

    International Nuclear Information System (INIS)

    Florio, D.Z. de; Muccillo, R.

    2004-01-01

    Specimens of yttria fully stabilized zirconia with different amounts of boron oxide have been studied by X-ray diffraction at room temperature and at higher temperatures up to 1250 deg. C. A boron oxide-assisted cubic-to-monoclinic phase transformation was determined in the temperature range 800-1250 deg. C. In situ high temperature X-ray diffraction experiments gave evidences of the dependence of the phase transformation on the heating rate. The possibility of tuning the cubic-monoclinic phase ratio by suitable addition of boron oxide before pressing and sintering is proposed

  15. Monoclinic phase transformation and mechanical durability of zirconia ceramic after fatigue and autoclave aging.

    Science.gov (United States)

    Mota, Yasmine A; Cotes, Caroline; Carvalho, Rodrigo F; Machado, João P B; Leite, Fabíola P P; Souza, Rodrigo O A; Özcan, Mutlu

    2017-10-01

    This study evaluated the influence of two aging procedures on the biaxial flexural strength of yttria-stabilized tetragonal zirconia ceramics. Disc-shaped zirconia specimens and (ZE: E.max ZirCAD, Ivoclar; ZT: Zirkon Translucent, Zirkonzahn) (N = 80) (∅:12 mm; thickness:1.2 mm, ISO 6872) were prepared and randomly divided into four groups (n = 10 per group) according to the aging procedures: C: Control, no aging; M: mechanical cycling (2 × 10 6 cycles/3.8 Hz/200 N); AUT: Aging in autoclave at 134°C, 2 bar for 24 h; AUT + M: Autoclave aging followed by mechanical cycling. After aging, the transformed monoclinic zirconia (%) were evaluated using X-ray diffraction and surface roughness was measured using atomic force microscopy. The average grain size was measured by scanning electron microscopy and the specimens were submitted to biaxial flexural strength testing (1 mm/min, 1000 kgf in water). Data (MPa) were statistically analyzed using 2-way analysis of variance and Tukey's test (α = 0.05). Aging procedures significantly affected (p = 0.000) the flexural strength data but the effect of zirconia type was not significant (p = 0.657). AUT ZT (936.4 ± 120.9 b ) and AUT + M ZE (867.2 ± 49.3 b ) groups presented significantly higher values (p autoclave aging alone or with mechanical aging increased the flexure strength but also induced higher transformation from tetragonal to monoclinic phase in both zirconia materials tested. © 2016 Wiley Periodicals, Inc. J Biomed Mater Res Part B: Appl Biomater, 105B: 1972-1977, 2017. © 2016 Wiley Periodicals, Inc.

  16. Paleomagnetic and structural evidence for oblique slip in a fault-related fold, Grayback monocline, Colorado

    Science.gov (United States)

    Tetreault, J.; Jones, C.H.; Erslev, E.; Larson, S.; Hudson, M.; Holdaway, S.

    2008-01-01

    Significant fold-axis-parallel slip is accommodated in the folded strata of the Grayback monocline, northeastern Front Range, Colorado, without visible large strike-slip displacement on the fold surface. In many cases, oblique-slip deformation is partitioned; fold-axis-normal slip is accommodated within folds, and fold-axis-parallel slip is resolved onto adjacent strike-slip faults. Unlike partitioning strike-parallel slip onto adjacent strike-slip faults, fold-axis-parallel slip has deformed the forelimb of the Grayback monocline. Mean compressive paleostress orientations in the forelimb are deflected 15??-37?? clockwise from the regional paleostress orientation of the northeastern Front Range. Paleomagnetic directions from the Permian Ingleside Formation in the forelimb are rotated 16??-42?? clockwise about a bedding-normal axis relative to the North American Permian reference direction. The paleostress and paleomagnetic rotations increase with the bedding dip angle and decrease along strike toward the fold tip. These measurements allow for 50-120 m of fold-axis-parallel slip within the forelimb, depending on the kinematics of strike-slip shear. This resolved horizontal slip is nearly equal in magnitude to the ???180 m vertical throw across the fold. For 200 m of oblique-slip displacement (120 m of strike slip and 180 m of reverse slip), the true shortening direction across the fold is N90??E, indistinguishable from the regionally inferred direction of N90??E and quite different from the S53??E fold-normal direction. Recognition of this deformational style means that significant amounts of strike slip can be accommodated within folds without axis-parallel surficial faulting. ?? 2008 Geological Society of America.

  17. Miniature Compressive Ultra-spectral Imaging System Utilizing a Single Liquid Crystal Phase Retarder

    Science.gov (United States)

    August, Isaac; Oiknine, Yaniv; Abuleil, Marwan; Abdulhalim, Ibrahim; Stern, Adrian

    2016-03-01

    Spectroscopic imaging has been proved to be an effective tool for many applications in a variety of fields, such as biology, medicine, agriculture, remote sensing and industrial process inspection. However, due to the demand for high spectral and spatial resolution it became extremely challenging to design and implement such systems in a miniaturized and cost effective manner. Using a Compressive Sensing (CS) setup based on a single variable Liquid Crystal (LC) retarder and a sensor array, we present an innovative Miniature Ultra-Spectral Imaging (MUSI) system. The LC retarder acts as a compact wide band spectral modulator. Within the framework of CS, a sequence of spectrally modulated images is used to recover ultra-spectral image cubes. Using the presented compressive MUSI system, we demonstrate the reconstruction of gigapixel spatio-spectral image cubes from spectral scanning shots numbering an order of magnitude less than would be required using conventional systems.

  18. MECHANISM OF OPTICAL NONLINEARITY IN “LYOTROPIC LIQUID CRYSTAL — VIOLOGEN” SYSTEM

    Directory of Open Access Journals (Sweden)

    Hanna Bordyuh

    2014-06-01

    Full Text Available In the present work we analyze the characteristics of holographic grating recording and consider a mechanism of optical nonlinearity in the lyotropic liquid crystal (LLC — viologen samples. Taking into account structural and electrooptical properties of the admixture molecules it is possible to suggest that the recording is realized due to the change of polarizability of π-electron system of coloured viologen derivatives under the action of laser radiation. The main nonlinear optical parameters such as nonlinear refraction coefficient n2, cubic nonlinear susceptibility χ(3, and hyperpolarizability γ were calculated.

  19. Equilibrium vapor-liquid-crystal in Sn-In-P system

    International Nuclear Information System (INIS)

    Ermilin, V.N.; Selin, A.A.; Khukhryanskij, Yu.P.

    1991-01-01

    Using flow method the dependence of phosphorus vapor pressure was investigated on the composition of equilibrium with indium phosphide crystal of Sn-In-P system melt (x P l ≤x In l ) and temperature (in the range 918 to 978 K). Its multiplicative character conditioned by change in phosphorus solubility in liquid phase and reconstruction of internal structure of the melt was established. It is revealed that in the considered melts phosphorus is in atomic form (possible as In n P complexes)

  20. Crystal scintillators for use in check-light source for thermoluminescent systems

    Energy Technology Data Exchange (ETDEWEB)

    Nagpal, J.S.; Sabharwal, S.C.; Chougaonkar, M.P.; Godbole, S.V

    1999-08-11

    Beta ({sup 63}Ni, E{sub max} 0.063 MeV) excited radioluminescence of indigenously grown crystal scintillators CsI(Tl), Bi{sub 4}Ge{sub 3}O{sub 12} and CdWO{sub 4} has been studied for its use in check-light source needed for thermoluminescence systems. Temperature coefficient of the light output over 298-323 K and the beta-induced TL of the scintillators over 298-553 K are reported. (author)

  1. Electrically tunable spatially variable switching in ferroelectric liquid crystal/water system

    Science.gov (United States)

    Choudhary, A.; Coondoo, I.; Prakash, J.; Sreenivas, K.; Biradar, A. M.

    2009-04-01

    An unusual switching phenomenon in the region outside conducting patterned area in ferroelectric liquid crystal (FLC) containing about 1-2 wt % of water has been observed. The presence of water in the studied heterogeneous system was confirmed by Fourier transform infrared spectroscopy. The observed optical studies have been emphasized on the "spatially variable switching" phenomenon of the molecules in the nonconducting region of the cell. The observed phenomenon is due to diffusion of water between the smectic layers of the FLC and the interaction of the curved electric field lines with the FLC molecules in the nonconducting region.

  2. Synthesis, growth, structure, mechanical and optical properties of a new semi-organic 2-methyl imidazolium dihydrogen phosphate single crystal

    Energy Technology Data Exchange (ETDEWEB)

    Nagapandiselvi, P., E-mail: nagapandiselvip@ssn.edu.in [Department of Physics, SSN College of Engineering, Kalavakkam (India); Baby, C. [Sophisticated Analytical Instrument Facility, Indian Institute of Technology Madras, Chennai (India); Gopalakrishnan, R. [Crystal Research Lab, Department of Physics, Anna University, Chennai (India)

    2016-09-15

    Highlights: • 2MIDP crystals were grown by slow evaporation solution growth technique. • Single crystal XRD revealed self-assembled supramolecular framework. • Z scan technique is employed for third order nonlinear optical susceptibility. • Structure-property correlation is established. - Abstract: A new semi-organic compound, 2-methyl imidazolium dihydrogen phosphate (2MIDP), was prepared and good quality single crystals of 2MIDP were grown by slow evaporation solution growth technique. Crystal structure elucidated using Single crystal XRD showed that 2MIDP crystallizes in monoclinic system with P2{sub 1}/c space group. FT-IR, UV-Vis-NIR, Fluorescence and FT-NMR spectra confirm the molecular structure of 2MIDP. The UV-Vis-NIR spectra established the suitability of the compound for NLO applications. TG-DSC showed that 2MIDP is thermally stable up to 200 °C. Mechanical characteristics like hardness number (H{sub v}), stiffness constant (C{sub 11}), yield strength (σ{sub v}), fracture toughness (K{sub c}) and brittleness index (B{sub i}) were assessed using Vicker’s microhardness tester. Third order nonlinear optical properties determined from Z-scan measurement using femto and picosecond lasers showed two photon reverse saturable absorption. The enhancement of nonlinear optical properties in femto second laser, revealed the suitability of 2MIDP for optical limiting applications.

  3. Growth and characterization of benzaldehyde 4-nitro phenyl hydrazone (BPH) single crystal: A proficient second order nonlinear optical material

    Science.gov (United States)

    Saravanan, M.; Abraham Rajasekar, S.

    2016-04-01

    The crystals (benzaldehyde 4-nitro phenyl hydrazone (BPH)) appropriate for NLO appliance were grown by the slow cooling method. The solubility and metastable zone width measurement of BPH specimen was studied. The material crystallizes in the monoclinic crystal system with noncentrosymmetric space group of Cc. The optical precision in the whole visible region was found to be excellent for non-linear optical claim. Excellence of the grown crystal is ascertained by the HRXRD and etching studies. Laser Damage Threshold and Photoluminescence studies designate that the grown crystal contains less imperfection. The mechanical behaviour of BPH sample at different temperatures was investigated to determine the hardness stability of the grown specimen. The piezoelectric temperament and the relative Second Harmonic Generation (for diverse particle sizes) of the material were also studied. The dielectric studies were executed at varied temperatures and frequencies to investigate the electrical properties. Photoconductivity measurement enumerates consummate of inducing dipoles due to strong incident radiation and also divulge the nonlinear behaviour of the material. The third order nonlinear optical properties of BPH crystals were deliberate by Z-scan method.

  4. Dramatic improvement of crystal quality for low-­temperature-grown rabbit muscle aldolase

    OpenAIRE

    Park, HaJeung; Rangarajan, Erumbi S.; Sygusch, Jurgen; Izard, Tina

    2010-01-01

    Rabbit muscle aldolase (RMA) was crystallized in complex with the low-complexity domain (LC4) of sorting nexin 9. Monoclinic crystals were obtained at room temperature that displayed large mosaicity and poor X-ray diffraction. However, orthorhombic RMA–LC4 crystals grown at 277 K under similar conditions exhibited low mosaicity, allowing data collection to 2.2 Å Bragg spacing and structure determination.

  5. Laboratory information management system for membrane protein structure initiative--from gene to crystal.

    Science.gov (United States)

    Troshin, Petr V; Morris, Chris; Prince, Stephen M; Papiz, Miroslav Z

    2008-12-01

    Membrane Protein Structure Initiative (MPSI) exploits laboratory competencies to work collaboratively and distribute work among the different sites. This is possible as protein structure determination requires a series of steps, starting with target selection, through cloning, expression, purification, crystallization and finally structure determination. Distributed sites create a unique set of challenges for integrating and passing on information on the progress of targets. This role is played by the Protein Information Management System (PIMS), which is a laboratory information management system (LIMS), serving as a hub for MPSI, allowing collaborative structural proteomics to be carried out in a distributed fashion. It holds key information on the progress of cloning, expression, purification and crystallization of proteins. PIMS is employed to track the status of protein targets and to manage constructs, primers, experiments, protocols, sample locations and their detailed histories: thus playing a key role in MPSI data exchange. It also serves as the centre of a federation of interoperable information resources such as local laboratory information systems and international archival resources, like PDB or NCBI. During the challenging task of PIMS integration, within the MPSI, we discovered a number of prerequisites for successful PIMS integration. In this article we share our experiences and provide invaluable insights into the process of LIMS adaptation. This information should be of interest to partners who are thinking about using LIMS as a data centre for their collaborative efforts.

  6. Wigner-like crystallization of Anderson-localized electron systems with low electron densities

    International Nuclear Information System (INIS)

    Slutskin, A.A.; Kovtun, H.A.; Pepper, M.

    2002-01-01

    We consider an electron system under conditions of strong Anderson localization, taking into account interelectron long-range Coulomb repulsion. We establish that at sufficiently low electron densities and sufficiently low temperatures the Coulomb electron interaction brings about ordering of the Anderson-localized electrons into a structure that is close to an ideal (Wigner) crystal lattice, provided the dimension of the system is > 1. This Anderson-Wigner glass (AWG) is a new macroscopic electron state that, on the one hand, is beyond the conventional Fermi glass concept, and on the other hand, qualitatively differs from the known 'plain' Wigner glass (inherent in self-localized electron systems) in that the random slight electron displacements from the ideal crystal sites essentially depend on the electron density. With increasing electron density the AWG is found to turn into the plain Wigner glass or Fermi glass, depending on the width of the random spread of the electron levels. It is shown that the residual disorder of the AWG is characterized by a multi-valley ground-state degeneracy akin to that in a spin glass. Some general features of the AWG are discussed, and a new conduction mechanism of a creep type is predicted

  7. Phase equilibrium, crystallization behavior and thermodynamic studies of (m-dinitrobenzene + vanillin) eutectic system

    International Nuclear Information System (INIS)

    Singh, Jayram; Singh, N.B.

    2015-01-01

    Graphical abstract: The phase diagram of (m-dinitrobenzene + vanillin) system. - Highlights: • (Thaw + melt) method has shown that (m-dinitrobenzene + vanillin) system forms simple eutectic type phase diagram. • Excess thermodynamic functions showed that eutectic mixture is non-ideal. • The flexural strength measurements have shown that in eutectic mixture, crystallization occurs in an ordered way. - Abstract: The phase diagram of (m-dinitrobenzene + vanillin) system has been studied by the thaw melt method and an eutectic type phase diagram was obtained. The linear velocities of crystallization of the parent components and the eutectic mixture were determined. The enthalpy of fusion of the components and the eutectic mixture were determined using the differential scanning calorimetric technique. Excess Gibbs energy, excess entropy, excess enthalpy of mixing, and interfacial energy have been calculated. FTIR spectroscopic studies and flexural strength measurements were also made. The results have shown that the eutectic is a non-ideal mixture of the two components. On the basis of Jackson’s roughness parameter, it is predicted that the eutectic has faceted morphology

  8. Synthesis, Crystal Structural Characterization and Biological Properties of Thiosemicarbazones of Schiff Bases Derived from 4-Acyl-2-pyrazoline-5-one

    Directory of Open Access Journals (Sweden)

    Arjunsinh Rana

    2011-01-01

    Full Text Available A novel synthesis, single crystal and biological activity of 4-acylthiosemicarbazone-3-methyl-1-(4`-methylphenyl-2-pyrazolin-5-one by condensation of 4-acyl-3-methyl-1-(4`-methylphenyl-2-pyrazolin-5-one with thiosemicarbazide was carried out. The compounds were characterized on the basis of elemental analysis, IR, 1H NMR, Mass, DSC and 13C NMR spectral data. The compounds were tested for their antibacterial activity against various gram +ve and -ve bacteria. The results were compared with the marketed drugs. The crystal structure was determined by single x-ray diffraction. 4-Acetyl thiosemicarbazone-3-methyl-1-(4`-methylphenyl-2-pyrazolin-5-one(AcPTMP-ths crystallizes in the monoclinic system, space group P21/n with a=6.0828(7Å, b=29.547(4Å, c=7.9101(15Å, α=90°, γ=95.602(15°, γ=90°, V=1414.9(4 Å3, Z=4, Dc=1.429 mg/m3 and 4-Propionylthiosemicarbazone-3-methyl-1-(4`-methylphenyl-2-pyrazolin-5-one (PropPTMP-ths crystallizes in the monoclinic system, space group P21/c with a=13.5622(10Å, b=13.3671(12Å, c=22.151(2Å, α=90°, β=93.13(7°, γ=90°, V=4010.1(6 Å3, Z=8, Dc=1.310 mg/m3. The compounds were screened for antibacterial properties and exhibited potential activity.

  9. Solubility limit of methyl red and methylene blue in microemulsions and liquid crystals of water, sds and pentanol systems

    OpenAIRE

    Beri, D.; Pratami, A.; Gobah, P. L.; Dwimala, P.; Amran, A.

    2017-01-01

    Solubility of dyes in amphiphilic association structures of water, SDS and penthanol system (i.e. in the phases of microemulsions and liquid crystals) was attracted much interest due to its wide industrial and technological applications. This research was focused on understanding the solubility limitation of methyl red and methylene blue in microemulsion and liquid crystal phases. Experimental results showed that the highest solubility of methyl red was in LLC, followed by w/o microemulsion a...

  10. Dual Band Magnonic Crystals: Model System and Basic Spin Wave Dynamics

    Directory of Open Access Journals (Sweden)

    Federico Montoncello

    2016-01-01

    Full Text Available We investigate a special design of two-dimensional magnonic crystal, consisting of two superimposed lattices with different lattice constants, such that spin waves (SWs can propagate either in one or the other sublattice, depending on which of the two frequency bands they belong to. The SW bands are separated by a very large bandgap (in our model system, 6 GHz, easily tunable by changing the direction of an applied magnetic field, and the overlap of their spatial distribution, for any frequency of their bands, is always negligible. These properties make the designed system an ideal test system for a magnonic dual band waveguide, where the simultaneous excitation and subsequent propagation of two independent SW signals are allowed, with no mutual interference.

  11. Tritellurides of comples cations: Synthesis and crystal structure of (Ba(en)/sub 3/)Te/sub 3/ and (Ba(en)/sub 4,5/)Te/sub 3/

    Energy Technology Data Exchange (ETDEWEB)

    Zagler, R; Eisenmann, B; Schaefer, H

    1987-02-01

    The two title compounds have been prepared by reaction of appropriate mixtures of the elements in ethylenediamine. The structures have been determined on the basis of single crystal data. (Ba(en)/sub 3/Te/sub 3/ crystallizes in the monoclinic system, space group P2/sub 1/c with a = 918.0(4), b = 1203.7(6), c = 1639,9(6) pm, ..beta.. = 93.4(1)/sup 0/. In the structure there are bent tritelluride anions Te/sub 3//sup 2 -/ (bond lengths 273,9-278,5 pm, bond angle (105.7/sup 0/). The Ba/sup 2 +/ cations are six coordinate by the bidentate ligand ethylenediamine. (Ba(en)/sub 4,5/)Te/sub 3/ crystallizes in the monoclinic system, space group Cc with a = 1752.8(6), b = 938.9(4), c = 3041.7(8) pm, ..beta.. = 91.3(1)/sup 0/. In this structure the bond lengths in the TE/sub 3//sup 2 -/ anions are shorter (272.1-273.1 pm, bond angles 110.9-112.2/sup 0/). The cations are coordinated by four bidentate ligands, and are connected into pairs by a further ethylenediamine molecule. The resulting dinuclear (Ba(en)/sub 4/)en(Ba(en)/sub 4/)/sup 4 +/ units have the Ba/sup 2 +/ cations in CN 9.

  12. Determining ice water content from 2D crystal images in convective cloud systems

    Science.gov (United States)

    Leroy, Delphine; Coutris, Pierre; Fontaine, Emmanuel; Schwarzenboeck, Alfons; Strapp, J. Walter

    2016-04-01

    Cloud microphysical in-situ instrumentation measures bulk parameters like total water content (TWC) and/or derives particle size distributions (PSD) (utilizing optical spectrometers and optical array probes (OAP)). The goal of this work is to introduce a comprehensive methodology to compute TWC from OAP measurements, based on the dataset collected during recent HAIC (High Altitude Ice Crystals)/HIWC (High Ice Water Content) field campaigns. Indeed, the HAIC/HIWC field campaigns in Darwin (2014) and Cayenne (2015) provide a unique opportunity to explore the complex relationship between cloud particle mass and size in ice crystal environments. Numerous mesoscale convective systems (MCSs) were sampled with the French Falcon 20 research aircraft at different temperature levels from -10°C up to 50°C. The aircraft instrumentation included an IKP-2 (isokinetic probe) to get reliable measurements of TWC and the optical array probes 2D-S and PIP recording images over the entire ice crystal size range. Based on the known principle relating crystal mass and size with a power law (m=α•Dβ), Fontaine et al. (2014) performed extended 3D crystal simulations and thereby demonstrated that it is possible to estimate the value of the exponent β from OAP data, by analyzing the surface-size relationship for the 2D images as a function of time. Leroy et al. (2015) proposed an extended version of this method that produces estimates of β from the analysis of both the surface-size and perimeter-size relationships. Knowing the value of β, α then is deduced from the simultaneous IKP-2 TWC measurements for the entire HAIC/HIWC dataset. The statistical analysis of α and β values for the HAIC/HIWC dataset firstly shows that α is closely linked to β and that this link changes with temperature. From these trends, a generalized parameterization for α is proposed. Finally, the comparison with the initial IKP-2 measurements demonstrates that the method is able to predict TWC values

  13. Synthesis, crystal growth and characterization of bioactive material: 2-amino-1H-benzo[d]imidazol-3-ium salicylate single crystal-a proton transfer molecular complex

    Science.gov (United States)

    Fathima, K. Saiadali; Anitha, K.

    2017-05-01

    The 1:1 molecular adducts 2-aminobenzimidazolium salicylate (ABIS) single crystal was synthesized and grown from 2-aminobenzimidazole (ABI) as a donor and salicylic acid (SA) as an acceptor. The cell parameter was determined using single crystal X-Ray diffraction method and the complex ABIS belongs to monoclinic system. The spectroscopic studies showed that ABIS crystal was an ion pair complex. The FTIR and Raman spectra showed that the presence of O-H, C=N, C=O vibration which confirms the proton transfer from SA to ABI. The UV-Vis spectrum exhibited a visible band at 359nm for ABIS due to the salicylate anion of the molecule. Further the antimicrobial activity of ABIS complex against Staphylococcus aureus, klebsiella pneumonia, Pseudomonas eruginos and E.coli pathogens was investigated. So the complex molecule inhibits both Gram positive and Gram negative bacterial. It is found that benzimidazole with aminogroup at position 2 increases the general antimicrobial activities of ABIS crystal.

  14. High luminous flux from single crystal phosphor-converted laser-based white lighting system

    KAUST Repository

    Cantore, Michael

    2015-12-14

    The efficiency droop of light emitting diodes (LEDs) with increasing current density limits the amount of light emitted per wafer area. Since low current densities are required for high efficiency operation, many LED die are needed for high power white light illumination systems. In contrast, the carrier density of laser diodes (LDs) clamps at threshold, so the efficiency of LDs does not droop above threshold and high efficiencies can be achieved at very high current densities. The use of a high power blue GaN-based LD coupled with a single crystal Ce-doped yttrium aluminum garnet (YAG:Ce) sample was investigated for white light illumination applications. Under CW operation, a single phosphor-converted LD (pc-LD) die produced a peak luminous efficacy of 86.7 lm/W at 1.4 A and 4.24 V and a peak luminous flux of 1100 lm at 3.0 A and 4.85 V with a luminous efficacy of 75.6 lm/W. Simulations of a pc-LD confirm that the single crystal YAG:Ce sample did not experience thermal quenching at peak LD operating efficiency. These results show that a single pc-LD die is capable of emitting enough luminous flux for use in a high power white light illumination system.

  15. Coexistence of different charge states in Ta-doped monoclinic HfO2: Theoretical and experimental approaches

    DEFF Research Database (Denmark)

    Taylor, M.A.; Alonso, R.E.; Errico, L.A.

    2010-01-01

    A combination of experiments and ab initio quantum-mechanical calculations has been applied to examine hyperfine interactions in Ta-doped hafnium dioxide. Although the properties of monoclinic HfO2 have been the subject of several earlier studies, some aspects remain open. In particular, time dif...

  16. Synthesis, crystal structure and DFT studies of N-(4-acetyl-5,5-dimethyl-4,5-dihydro-1,3,4-thiadiazol-2-yl)acetamide

    Science.gov (United States)

    Gautam, P.; Gautam, D.; Chaudhary, R. P.

    2013-12-01

    The title compound N-(4-acetyl-5,5-dimethyl-4,5-dihydro-1,3,4-thiadiazol-2-yl)acetamide ( III) was obtained from the reaction of 2-(propan-2-ylidene)hydrazinecarbothioamide ( II) with acetic anhydride instead of formation of the desired thiosemcarbazide derivative of Meldrum acid. The structures of II and III were established by elemental analysis, IR, NMR, Mass and X-ray crystallographic studies. II crystallizes in triclinic system, sp. gr. Z = 2; III crystallizes in the monoclinic system, sp. gr. P21/ c, Z = 8. Density functional theory (DFT) calculations have been carried out for III. 1H and 13C NMR of III has been calculated and correlated with experimental results.

  17. Synthesis, crystal structure and DFT studies of N-(4-acetyl-5,5-dimethyl-4,5-dihydro-1,3,4-thiadiazol-2-yl)acetamide

    International Nuclear Information System (INIS)

    Gautam, P.; Gautam, D.; Chaudhary, R. P.

    2013-01-01

    The title compound N-(4-acetyl-5,5-dimethyl-4,5-dihydro-1,3,4-thiadiazol-2-yl)acetamide (III) was obtained from the reaction of 2-(propan-2-ylidene)hydrazinecarbothioamide (II) with acetic anhydride instead of formation of the desired thiosemcarbazide derivative of Meldrum acid. The structures of II and III were established by elemental analysis, IR, NMR, Mass and X-ray crystallographic studies. II crystallizes in triclinic system, sp. gr. P-bar1 Z = 2; III crystallizes in the monoclinic system, sp. gr. P2 1 /c, Z = 8. Density functional theory (DFT) calculations have been carried out for III. 1 H and 13 C NMR of III has been calculated and correlated with experimental results

  18. Synthesis, crystal structure and DFT studies of N-(4-acetyl-5,5-dimethyl-4,5-dihydro-1,3,4-thiadiazol-2-yl)acetamide

    Energy Technology Data Exchange (ETDEWEB)

    Gautam, P.; Gautam, D.; Chaudhary, R. P., E-mail: rpchaudhary65@gmail.com [Sant Longowal Institute of Engineering and Technology, Department of Chemistry (India)

    2013-12-15

    The title compound N-(4-acetyl-5,5-dimethyl-4,5-dihydro-1,3,4-thiadiazol-2-yl)acetamide (III) was obtained from the reaction of 2-(propan-2-ylidene)hydrazinecarbothioamide (II) with acetic anhydride instead of formation of the desired thiosemcarbazide derivative of Meldrum acid. The structures of II and III were established by elemental analysis, IR, NMR, Mass and X-ray crystallographic studies. II crystallizes in triclinic system, sp. gr. P-bar1 Z = 2; III crystallizes in the monoclinic system, sp. gr. P2{sub 1}/c, Z = 8. Density functional theory (DFT) calculations have been carried out for III. {sup 1}H and {sup 13}C NMR of III has been calculated and correlated with experimental results.

  19. X-ray mapping in heterocyclic design: IV. Crystal structure determination of 3-(p-nitrobenzoyl)-2-oxooxazolo[3,2-a]pyridine from powder diffraction data

    International Nuclear Information System (INIS)

    Rybakov, V.B.; Zhukov, S.G.; Babaev, E.V.; Sonneveld, E.J.

    2001-01-01

    The structure of 3-(p-nitrobenzoy)-2-oxooxazolo[3,2-a]pyridine is determined by the powder diffraction technique. The crystals are monoclinic, a = 13.642(2) A, b = 22.278(3) A, c = 3.917(1) A, β = 90.63(2) deg., Z 4, and space group P2 1 /n. The structure is solved by a modified Monte Carlo method and refined by the Reitveld method. The six-membered heterocycle is characterized by the alternation of partially single and partially double bonds. The system of two conjugated heterocycles is planar and forms a dihedral angle of 46.1(1) deg. with the plane of the phenyl ring. The nitro group is virtually coplanar with the phenyl fragment. An extensive system of intramolecular and intermolecular contacts involving hydrogen, oxygen, and nitrogen atoms is observed in the crystal

  20. Crystallization behavior and magnetic properties in High Fe content FeBCSiCu alloy system

    Energy Technology Data Exchange (ETDEWEB)

    Fan, X.D., E-mail: fanxd@seu.edu.cn; Shen, B.L., E-mail: blshen@seu.edu.cn

    2015-07-01

    High Fe content FeBCSiCu nanocrystalline alloys are prepared by annealing melt-spun amorphous ribbons with aim at increasing saturation magnetic flux density. Microstructures identified by XRD and TEM reveal that Cu addition inhibits the surface crystallization of Fe{sub 86}B{sub 7}C{sub 7} alloy and improve its glass-forming ability. Activation energy of crystallization calculated by Kissinger's equation indicates that both Cu and Si addition promotes the precipitation of α-Fe phase and improves the thermal stability. VSM and DC B–H loop tracer measurements show that the Fe{sub 85.5}B{sub 7}C{sub 6}Si{sub 1}Cu{sub 0.5} nanocrystalline alloy exhibits high saturation magnetic flux density of 1.8 T and low coercivity of 10 A/m, respectively. AC properties measured by AC B–H analyzer show this alloy exhibits low core loss of 0.35 W/kg at 1 T at 50 Hz. Low material cost and convenient productivity make the Fe{sub 85.5}B{sub 7}C{sub 6}Si{sub 1}Cu{sub 0.5} nanocrystalline alloy an economical application in industry. - Highlights: • Cu addition inhibits the surface crystallization and improves the GFA. • The competitive formation of Fe{sub 3}C and α-Fe phase impedes the devitrification. • Fe{sub 85.5}B{sub 7}C{sub 6}Si{sub 1}Cu{sub 0.5} nanocrystalline alloy exhibits excellent magnetic properties. • The alloy system has an economical advantage and convenient productivity.

  1. Investigation of 2D photonic crystal structure based channel drop filter using quad shaped photonic crystal ring resonator for CWDM system

    Energy Technology Data Exchange (ETDEWEB)

    Chhipa, Mayur Kumar, E-mail: mayurchhipa1@gmail.com; Dusad, Lalit Kumar [Government Engineering College Ajmer, Rajasthan (India); Rajasthan Technical University, Kota, Rajasthan (India)

    2016-05-06

    In this paper, the design & performance of two dimensional (2-D) photonic crystal structure based channel drop filter is investigated using quad shaped photonic crystal ring resonator. In this paper, Photonic Crystal (PhC) based on square lattice periodic arrays of Gallium Indium Phosphide (GaInP) rods in air structure have been investigated using Finite Difference Time Domain (FDTD) method and photonic band gap is being calculated using Plane Wave Expansion (PWE) method. The PhC designs have been optimized for telecommunication wavelength λ= 1571 nm by varying the rods lattice constant. The number of rods in Z and X directions is 21 and 20, with lattice constant 0.540 nm it illustrates that the arrangement of Gallium Indium Phosphide (GaInP) rods in the structure which gives the overall size of the device around 11.4 µm × 10.8 µm. The designed filter gives good dropping efficiency using 3.298, refractive index. The designed structure is useful for CWDM systems. This device may serve as a key component in photonic integrated circuits. The device is ultra compact with the overall size around 123 µm{sup 2}.

  2. Solid-state {sup 2}H NMR investigations in guest-host systems and plastic crystals

    Energy Technology Data Exchange (ETDEWEB)

    Garibay, J.A.V.

    2004-07-01

    Variable temperature {sup 2}H NMR investigations have been carried out to study the molecular behavior of perdeuterated benzene and pyridine in the inclusion compound with tris-(1,2-dioxyphenyl)-cyclotriphosphazene. Here, a comprehensive variable temperature {sup 2}H NMR study is presented comprising line shape studies and relaxation experiments. The experimental data clearly indicate the presence of highly mobile guest species. Sample cooling gives rise to characteristic line shape effects that can be attributed to a slow-down of the rotational motion. Additional {sup 2}H NMR measurements were performed on the plastic crystal 1,4-diazabicyclo[2,2,2]octane where highly mobile species were observed. A quantitative analysis of the experimental data is achieved by appropriate computer simulations taking into account various molecular motions for each studied system. The analysis of these theoretical data give rise to the kinetic parameters that are in the order of related systems. (orig.)

  3. Phase diagram of power law and Lennard-Jones systems: Crystal phases

    International Nuclear Information System (INIS)

    Travesset, Alex

    2014-01-01

    An extensive characterization of the low temperature phase diagram of particles interacting with power law or Lennard-Jones potentials is provided from Lattice Dynamical Theory. For power law systems, only two lattice structures are stable for certain values of the exponent (or softness) (A15, body centered cube (bcc)) and two more (face centered cubic (fcc), hexagonal close packed (hcp)) are always stable. Among them, only the fcc and bcc are equilibrium states. For Lennard-Jones systems, the equilibrium states are either hcp or fcc, with a coexistence curve in pressure and temperature that shows reentrant behavior. The hcp solid never coexists with the liquid. In all cases analyzed, for both power law and Lennard-Jones potentials, the fcc crystal has higher entropy than the hcp. The role of anharmonic terms is thoroughly analyzed and a general thermodynamic integration to account for them is proposed

  4. Quartz crystal microbalance-based system for high-sensitivity differential sputter yield measurements

    International Nuclear Information System (INIS)

    Rubin, B.; Topper, J. L.; Farnell, C. C.; Yalin, A. P.

    2009-01-01

    We present a quartz crystal microbalance-based system for high sensitivity differential sputter yield measurements of different target materials due to ion bombardment. The differential sputter yields can be integrated to find total yields. Possible ion beam conditions include ion energies in the range of 30-350 eV and incidence angles of 0 deg. - 70 deg. from normal. A four-grid ion optics system is used to achieve a collimated ion beam at low energy (<100 eV) and a two-grid ion optics is used for higher energies (up to 750 eV). A complementary weight loss approach is also used to measure total sputter yields. Validation experiments are presented that confirm high sensitivity and accuracy of sputter yield measurements.

  5. Investigation of the process of co-crystallization of barium and strontium nitrates from the system acetic acid-water

    International Nuclear Information System (INIS)

    Hubicki, W.; Piskorek, M.

    1976-01-01

    Co-crystallization of barium nitrate and strontium nitrate from the system CH 3 COOH-H 2 O was investigated by using radioactive tracer Ba 133 . The authors have found that during the crystallization of strontium nitrate from acetic acid solution at 25 0 C, one can obtain a 67-fold lowering of the content of barium in strontium nitrate, a 40-fold lowering of the content of barium in strontium nitrate is at 35 0 C. Strontium nitrate went to the solid phase with 70% efficiency. Acetic acid solutions of 24.5-24.3 per cent weight were used. Attention was paid to the franctionation of barium admixtures during crystallization of strontium nitrate from acetic acid solutions (so called ''isothermic salting out crystallization process'') is in agreement with the logarithmic law of Doerner-Hoskins. Process is characterized by a constant coefficient of surface co-crystallization lambda = 18. The results of investigations show that it is possible to obtain spectrally pure non-barium strontium nitrate as the result of its crystallization from the system CH 3 COOH-H 2 O at a temperature of 25 0 and 35 0 C. (author)

  6. Structure, thermodynamics, and crystallization of amorphous hafnia

    International Nuclear Information System (INIS)

    Luo, Xuhui; Demkov, Alexander A.

    2015-01-01

    We investigate theoretically amorphous hafnia using the first principles melt and quench method. We identify two types of amorphous structures of hafnia. Type I and type II are related to tetragonal and monoclinic hafnia, respectively. We find type II structure to show stronger disorder than type I. Using the phonon density of states, we calculate the specific heat capacity for type II amorphous hafnia. Using the nudged elastic band method, we show that the averaged transition barrier between the type II amorphous hafnia and monoclinic phase is approximately 0.09 eV/HfO 2 . The crystallization temperature is estimated to be 421 K. The calculations suggest an explanation for the low thermal stability of amorphous hafnia

  7. A new approach to study interaction parameters in cyanobiphenyl liquid crystal binary systems

    International Nuclear Information System (INIS)

    Javadian, Soheila; Dalir, Nima; Gilani, Ali Ghanadzadeh; Kakemam, Jamal; Yousefi, Ali

    2015-01-01

    Highlights: • The phase transition of 7CB and 5CB liquid crystals studied using the DSC. • This work includes the determination of the eutectic in the 7CB/5CB mixture. • The excess functions and interaction parameters calculated in the 7CB/5CB mixtures. • The P ∗ randomicity parameter used to describe the phase transitions of C–N and N–I. • A small amount of P ∗ showed a non-random identity of the C–N phase transition. - Abstract: The phase transition of heptylcyanobiphenyl 7CB and pentylcyanobiphenyl 5CB liquid crystals was investigated using the differential scanning calorimetry DSC technique. Then, the phase transition of different compositions of 7CB/5CB binary mixture was studied to determine the eutectic point. The phase diagram of mentioned binary system in 7CB mole fraction of 0.45 at T = 273.45 K is in good agreement with that of predicted from Schroder–van Laar equation. The thermodynamic excess functions and interaction parameters were calculated to describe the phase transition physically using the non-random mixing for the first time. The P ∗ randomicity parameter was used to describe the phase transitions of C–N and N–I in which a small amount of P ∗ shows a non-random identity of C–N phase transition. Contrarily, the P ∗ is greater in N–I phase transition showing a random mixing process

  8. Retrofit of a high power Nd:glass laser system with liquid crystal polarizers

    International Nuclear Information System (INIS)

    Jacobs, S.D.; Cerqua, K.A.; Kessler, T.J.; Seka, W.; Bahr, R.

    1985-03-01

    The glass development laser (GDL), has been operating at the Laboratory for Laser Energetics since 1978. This Nd:phosphate glass system produces high peak power optical radiation at lambda = 1054 nm or lambda = 351 nm for use in studying the interaction physics of intense laser beams with matter. The amplifier staging incorporates the propagation of linearly and circularly polarized light in rod amplifiers which vary in diameter from 16 mm to 90 mm. Numerous quartz or mica quarter waveplates and Brewster angle dielectric thin film polarizers are required to limit accumulated phase retardation between amplification stages and to accommodate interstage Pockels' cell isolation switches. We have recently replaced most of the waveplate-dielectric polarizer combinations in GDL with liquid crystal polarizers. Comprised of 11 μm thick cholesteric fluids sandwiched between optical quality glass plates, liquid crystal polarizers provide excellent polarization properties, low insertion loss, angular insensitivity, and laser damage resistance at lambda = 1054 nm. The design, fabrication, and performance of left-handed and right-handed circular polarizers will be discussed

  9. Supramolecular network through Nsbnd H…O, Osbnd H…O and Csbnd H…O hydrogen bonding interaction and density functional theory studies of 4-methylanilinium-3-carboxy-4-hydroxybenzenesulphonate crystal

    Science.gov (United States)

    Rajkumar, M.; Muthuraja, P.; Dhandapani, M.; Chandramohan, A.

    2018-02-01

    By utilizing the hydrogen bonding strategy, 4-methylanilinium-3-hydroxy-4-corboxy-benzenesulphonate (4MABS), an organic proton transfer molecular salt was synthesized and single crystals of it were successfully grown by slow solvent evaporation solution growth technique at ambient temperature. The 1H and 13C NMR spectra were recorded to establish the molecular structure of the title salt. The single crystal XRD analysis reveals that the title salt crystallizes in monoclinic crystal system with centrosymmetric space group, P21/n. Further, the title salt involves extensive intermolecular Nsbnd H…O, Osbnd H…O and Csbnd H…O as well as intramolecular Osbnd H…O hydrogen bonding interactions to construct supramolecular architecture. All quantum chemical calculations were performed at the level of density functional theory (DFT) with B3LYP functional using 6-311G (d,p) basis atomic set. The photoluminescence spectrum was recorded to explore the emission property of the title crystal. The presence of the various vibrational modes and functional groups in the synthesized salt was confirmed by FT-IR studies. The thermal behaviour of title crystal was established employing TG/DTA analyses. The mechanical properties of the grown crystal were determined by Vicker's microhardness studies. Dielectric measurements were carried out on the grown crystal at a different temperature to evaluate electrical properties.

  10. Cross-Calibration of Two Automatic Quality Control Systems for the CMS ECAL Crystals

    CERN Document Server

    Auffray, Etiennette; Chevenier, Guy; Lecoq, Paul; Perez-Prado, P; Schneegans, Marc; Sempere-Roldan, P

    2003-01-01

    The barrel part of the CMS electromagnetic calorimeter consists of about 60000 PWO crystals and will be assembled in two Regional Centers, nearby Rome and at CERN. Two automatic machines have been designed to check the crystal quality before assembly. The main crystal characteristics are compared to a set of specifications included in the contract with the crystal producers. The stability and intercalibration between the two is a fundamental issue, which has to be controlled during the whole construction phase. This paper describes the checks that were made in order to cross calibrate the measurements and to guarantee a proper selection of crystals for the detector.

  11. Helium crystals

    International Nuclear Information System (INIS)

    Lipson, S.G.

    1987-01-01

    Hexagonal close-packed helium crystals in equilibrium with superfluid have been found to be one of the few systems in which an anisotropic solid comes into true thermodynamic equilibrium with its melt. The discovery of roughening transitions at the liquid-solid interface have shown this system to be ideal for the study of the statistical mechanics of interface structures. We describe the effect of roughening on the shape and growth of macroscopic crystals from both the theoretical and experimental points of view. (author)

  12. On determination of melt composition by liquidus curves for a number of oxide systems for crystal formation

    International Nuclear Information System (INIS)

    Soboleva, L.V.

    1991-01-01

    Consideration is given to liquidus curves in 31 phase diagrams of a series of borate, aluminate, silicate, germanate, titanate and other systems with unlimited mutual solubility in liquid state. Proposed optimal compositions of melts for preparation of crystals of compounds, forming in these systems, were calculated

  13. On-line mass spectrometry system for measurements at single-crystal electrodes in hanging meniscus configuration

    NARCIS (Netherlands)

    Wonders, A.H.; Housmans, T.H.M.; Rosca, V.; Koper, M.T.M.

    2006-01-01

    We present the construction and some first applications of an On-line electrochemical mass spectrometry system for detecting volatile products formed during electrochemical reactions at a single-crystal electrode in hanging meniscus configuration. The system is based on a small inlet tip made of

  14. Phase equilibria and crystal chemistry in the ternary system BaO-TiO 2-Nb 2O 5. II. New barium polytitanates with <5 mole% Nb 2O 5

    Science.gov (United States)

    Roth, R. S.; Ettlinger, L. D.; Parker, H. S.

    1987-06-01

    Four new compounds were found in the BaO-TiO 2-Nb 2O 5 system, each containing orth ≈ 9.9A˚, b mon ≈ a orth ≈ 17A˚). Ba 14Ti 40Nb 2O 99 is a 20-layer orthorhombic phase, Cmc*, withc ≈ 46.86A˚. Ba 10Ti 28Nb 2O 72 is a 7-layer monoclinic phase, C2m, c ≈ 16.72A˚, β ≈ 101.2°. Ba 18Ti 54Nb 2O 132 is a 13-layer monoclinic phase, C2m, c ≈ 30.65A˚, β ≈ 96°. The compositions were derived by analogy to the layers in Ba 4Ti 13 O 30 and Ba 6Ti 17O 40 and are consistent with limited phase equilibria data.

  15. A curcumin-loaded liquid crystal precursor mucoadhesive system for the treatment of vaginal candidiasis.

    Science.gov (United States)

    Salmazi, Rafael; Calixto, Giovana; Bernegossi, Jéssica; Ramos, Matheus Aparecido dos Santos; Bauab, Taís Maria; Chorilli, Marlus

    2015-01-01

    Women often develop vaginal infections that are caused primarily by organisms of the genus Candida. The current treatments of vaginal candidiasis usually involve azole-based antifungals, though fungal resistance to these compounds has become prevalent. Therefore, much attention has been given to molecules with antifungal properties from natural sources, such as curcumin (CUR). However, CUR has poor solubility in aqueous solvents and poor oral bioavailability. This study attempted to overcome this problem by developing, characterizing, and evaluating the in vitro antifungal action of a CUR-loaded liquid crystal precursor mucoadhesive system (LCPM) for vaginal administration. A low-viscosity LCPM (F) consisting of 40% wt/wt polyoxpropylene-(5)-polyoxyethylene-(20)-cetyl alcohol, 50% wt/wt oleic acid, and 10% wt/wt chitosan dispersion at 0.5% with the addition of 16% poloxamer 407 was developed to take advantage of the lyotropic phase behavior of this formulation. Notably, F could transform into liquid crystal systems when diluted with artificial vaginal mucus at ratios of 1:3 and 1:1 (wt/wt), resulting in the formation of F30 and F100, respectively. Polarized light microscopy and rheological studies revealed that F behaved like an isotropic formulation, whereas F30 and F100 behaved like an anisotropic liquid crystalline system (LCS). Moreover, F30 and F100 presented higher mucoadhesion to porcine vaginal mucosa than F. The analysis of the in vitro activity against Candida albicans revealed that CUR-loaded F was more potent against standard and clinical strains compared with a CUR solution. Therefore, the vaginal administration of CUR-loaded LCPMs represents a promising platform for the treatment of vaginal candidiasis.

  16. Synthesis by two methods and crystal structure determination of a new pyrochlore-related compound Sm{sub 2}FeTaO{sub 7}

    Energy Technology Data Exchange (ETDEWEB)

    Torres-Martinez, Leticia M., E-mail: lettorresg@yahoo.com [Departamento de Ecomateriales y Energia, Facultad de Ingenieria Civil, Universidad Autonoma de Nuevo Leon, Cd. Universitaria, San Nicolas de los Garza, Nuevo Leon 66450 (Mexico); Ruiz-Gomez, Miguel A. [Departamento de Ecomateriales y Energia, Facultad de Ingenieria Civil, Universidad Autonoma de Nuevo Leon, Cd. Universitaria, San Nicolas de los Garza, Nuevo Leon 66450 (Mexico); Facultad de Ciencias Quimicas, Universidad Autonoma de San Luis Potosi, Av. Manuel Nava 6, San Luis Potosi, S.L.P. 78290 (Mexico); Figueroa-Torres, M.Z.; Juarez-Ramirez, Isaias [Departamento de Ecomateriales y Energia, Facultad de Ingenieria Civil, Universidad Autonoma de Nuevo Leon, Cd. Universitaria, San Nicolas de los Garza, Nuevo Leon 66450 (Mexico); Moctezuma, Edgar [Facultad de Ciencias Quimicas, Universidad Autonoma de San Luis Potosi, Av. Manuel Nava 6, San Luis Potosi, S.L.P. 78290 (Mexico); and others

    2012-04-16

    Graphical abstract: The monoclinic (space group C2/c) structure of a new compound, Sm{sub 2}FeTaO{sub 7} shows an alternating Sm-O and Fe/Ta-O layers. In the Fe/Ta-O layer, Fe/Ta1 and Fe/Ta3 cations are coordinated by six oxygen atoms, forming irregular octahedral interconnected into a hexagonal tungsten bronze (HTB) type network. The HTB layer is a fundamental framework in the pyrohlore-related structure. Highlights: Black-Right-Pointing-Pointer Pyrochlore-related compound Sm{sub 2}FeTaO{sub 7} prepared by solid state reaction and sol-gel. Black-Right-Pointing-Pointer Sm{sub 2}FeTaO{sub 7} crystallizes with a monoclinic crystal structure and space group C2/c. Black-Right-Pointing-Pointer The compound is synthesized by sol-gel at lower temperature and time than solid state. Black-Right-Pointing-Pointer Surface area of sol-gel Sm{sub 2}FeTaO{sub 7} is 10 times higher than that prepared by solid state. - Abstract: This paper reports on the synthesis of a new pyrochlore-related compound Sm{sub 2}FeTaO{sub 7} by both solid state reaction and sol-gel synthesis routes. Structural features were determined by X-ray powder diffraction and Rietveld refinement and were corroborated using Transmission Electron Microscopy (TEM). The results revealed that Sm{sub 2}FeTaO{sub 7} crystallized in the monoclinic system with space group C2/c and the following cell parameters: a = 13.1307(5) Angstrom-Sign , b = 7.5854(3) Angstrom-Sign , c = 11.6425(4) Angstrom-Sign and {beta} = 100.971(2) Degree-Sign . The monoclinic structure of Sm{sub 2}FeTaO{sub 7} showed an arrangement of alternating Sm-O and Fe/Ta-O layers and two types of irregular octahedra of Fe/Ta-O, which are interconnected into a hexagonal tungsten bronze (HTB)-type network. On the other hand, Sm{sub 2}FeTaO{sub 7} prepared by sol-gel was obtained with lower particle sizes than the solid state produced compound. The difference in particle size causes a difference of one order of magnitude in the specific surface area. In

  17. The Origin and Time Dependence of the Amount and Composition of Non-Constituent Gases Present in Crystal Growth Systems

    Science.gov (United States)

    Palosz, Witold

    1998-01-01

    Presence of different, non-constituent gases may be a critical factor in crystal growth systems. In Physical Vapor Transport processes the cras(es) can be used intentionally (to prevent excessively high, unstable growth conditions), or can evolve unintentionally during the course of the process (which may lead to undesired reduction in the -rowth rate). In melt growth, particularly under low gravity conditions (reduced hydrostatic pressure) the gas present in the system may contribute to formation of voids in the growing crystals and even to a separation of the crystal and the liquid phase [1]. On the other hand, some amount of gas may facilitate 'contactless' crystal growth particularly under reduced gravity conditions [2 - 6]. Different non-constituent gases may be present in growth ampoules, and their amount and composition may change during the crystallization process. Some gases can appear even in empty ampoules sealed originally under high vacuum: they may diffuse in from the outside, and/or desorb from the ampoule walls. Residual gases can also be generated by the source materials: even very high purity commercial elements and compounds may contain trace amounts of impurities, particularly oxides. The oxides may have low volatilities themselves but their reaction with other species, particularly carbon and hydrogen, may produce volatile compounds like water or carbon oxides. The non-constituent gases, either added initially to the system or evolved during the material processing, may diffuse out of the ampoule during the course of the experiment. Gases present outside (e.g. as a protective atmosphere or thermal conductor) may diffuse into the ampoule. In either case the growth conditions and the quality of the crystals may be affected. The problem is of a particular importance in sealed systems where the amount of the gases cannot be directly controlled. Therefore a reasonable knowledge and understanding of the origin, composition, magnitude, and change with

  18. Tetrakis(μ2-2,2-dimethylpropanoato-κ2O,O′bis[(pyridine-κNcopper(II]: a monoclinic polymorph

    Directory of Open Access Journals (Sweden)

    Lailatun Nazirah Ozair

    2010-05-01

    Full Text Available The structure of the dinuclear title complex, [Cu2(C5H9O24(C5H5N2], represents a monoclinic polymorph of the previously reported triclinic form [Blewett et al. (2006. Acta Cryst. E62, m420–m422]. Each carboxylate group is bidentate bridging and the distorted octahedral geometry about each CuII atom is completed by a pyridine N atom and the other Cu atom [Cu...Cu = 2.6139 (7 Å]. In the crystal, molecules are connected into supramolecular chains via π–π interactions formed by the pyridine rings [centroid–centroid distance = 3.552 (3 Å] and these are connected into a two-dimensional array in the ac plane by C—H...π contacts. One of the tert-butyl groups is disordered over two orientations in a 0.734 (6:0.266 (6 ratio.

  19. Neutron powder investigation of the tetragonal to monoclinic phase transformation in undoped zirconia

    International Nuclear Information System (INIS)

    Boysen, H.; Frey, F.

    1991-01-01

    The tetragonal (t) to monoclinic (m) transformation in pure ZrO 2 was investigated by neutron powder diffraction at temperatures between 1900 K and room temperature. The results of a Rietveld analysis are compared with a previous investigation of the m → t transformation. The t → m transformation takes place near 1200 K (implaying a hysteresis of 300 K) and in a much smaller interval (about 150 K compared with about 600 K in the m → t case). There are no indications of a two-stage process as found for the m → t transformation. The structural parameters of the m phase depend only on temperature while those of the t phase differ at the same temperatures for the forward and reverse transformation. The temperature dependence of the lattice constants suggests an orientational relationship a t parallela m * and c t parallelb m . There are no macrostrains whereas the overall microstrain behaviour is similar in both cases, viz. the large microstrains present in both phases are released within the transformation regime. An analysis of temperature factors and diffuse background suggest dynamical disorder in the t phase and static disorder in the m phase. (orig.)

  20. Synthesis, crystal structure, Hirshfeld surfaces analysis and anti-ischemic activity of cinnamide derivatives

    Science.gov (United States)

    Zhong, Jian-gang; Han, Jia-pei; Li, Xiao-feng; Xu, Yi; Zhong, Yan; Wu, Bin

    2018-02-01

    Two cinnamide derivatives, namely, (E)-1-(4-(bis(4-methylphenyl)- methyl)piperazin-1-yl)-3-(3,4-diethoxyphenyl)prop-2-en-1-one (5) and (E)-1-(4-(bis- (4-fluorophenyl)methyl)piperazin-1-yl)-3-(4-methoxyphenyl)prop-2-en-1-one (6), have been synthesized and characterized by IR spectra, High resolution mass spectra, 1H NMR spectra, 13C NMR spectra. The compound 5 is a novel compound and has never been reported in the literature. Their crystal structures were studied by single-crystal X-ray diffraction. They all crystallize in the monoclinic system. The single-crystal X-ray revealed that compound 5 has infinite X-shaped 1-D polymeric chains structure and compound 6 has a layered 3-D structure by intermolecular interactions. Hirshfeld surface analysis demonstrated the presence of H⋯H, O⋯H, C⋯H, F⋯H, Csbnd H⋯π and π⋯π intermolecular interactions. In addition, the MTT assay results indicated that the compounds 5 and 6 display effective activities against neurotoxicity which is induced by glutamine in PC12 cells. The in vivo experiment indicated that the compound 6 has a good protective effect on cerebral infarction.

  1. Crystal structure, vibrational and DFT simulation studies of melaminium dihydrogen phosphite monohydrate

    Science.gov (United States)

    Arjunan, V.; Kalaivani, M.; Marchewka, M. K.; Mohan, S.

    2013-08-01

    The crystal structure investigations of melamine with phosphorous acid, namely melaminium dihydrogenphosphite monohydrate (C3N6H7·H2PO3·H2O) have been investigated by means of single crystal X-ray diffraction method. The title compound crystallizes in monoclinic crystal system, and the space group is P21/c with a = 10.069 Å, b = 21.592 Å, c = 12.409 Å and Z = 12. The vibrational assignments and analysis of melaminium dihydrogen phosphite monohydrate have also been performed by FTIR, FT-Raman and far-infrared spectral studies. The quantum chemical simulations were performed with DFT (B3LYP) method using 6-31G**, cc-pVTZ, and 6-311++G** basis sets to determine the energy, structural, thermodynamic parameters and vibrational frequencies of melaminium dihydrogen phosphite monohydrate. The hydrogen atom from phosphorous acid was transferred to the melamine molecule giving the singly protonated melaminium cation. The ability of ions to form spontaneous three-dimensional structure through weak Osbnd H···O and Nsbnd H···O hydrogen bonds shows notable vibrational effects.

  2. Improvement of an automated protein crystal exchange system PAM for high-throughput data collection

    International Nuclear Information System (INIS)

    Hiraki, Masahiko; Yamada, Yusuke; Chavas, Leonard M. G.; Wakatsuki, Soichi; Matsugaki, Naohiro

    2013-01-01

    A special liquid-nitrogen Dewar with double capacity for the sample-exchange robot has been created at AR-NE3A at the Photon Factory, allowing continuous fully automated data collection. In this work, this new system is described and the stability of its calibration is discussed. Photon Factory Automated Mounting system (PAM) protein crystal exchange systems are available at the following Photon Factory macromolecular beamlines: BL-1A, BL-5A, BL-17A, AR-NW12A and AR-NE3A. The beamline AR-NE3A has been constructed for high-throughput macromolecular crystallography and is dedicated to structure-based drug design. The PAM liquid-nitrogen Dewar can store a maximum of three SSRL cassettes. Therefore, users have to interrupt their experiments and replace the cassettes when using four or more of them during their beam time. As a result of investigation, four or more cassettes were used in AR-NE3A alone. For continuous automated data collection, the size of the liquid-nitrogen Dewar for the AR-NE3A PAM was increased, doubling the capacity. In order to check the calibration with the new Dewar and the cassette stand, calibration experiments were repeatedly performed. Compared with the current system, the parameters of the novel system are shown to be stable

  3. Improvement of an automated protein crystal exchange system PAM for high-throughput data collection

    Energy Technology Data Exchange (ETDEWEB)

    Hiraki, Masahiko, E-mail: masahiko.hiraki@kek.jp; Yamada, Yusuke; Chavas, Leonard M. G. [High Energy Accelerator Research Organization, 1-1 Oho, Tsukuba, Ibaraki 305-0801 (Japan); Wakatsuki, Soichi [High Energy Accelerator Research Organization, 1-1 Oho, Tsukuba, Ibaraki 305-0801 (Japan); SLAC National Accelerator Laboratory, 2575 Sand Hill Road, MS 69, Menlo Park, CA 94025-7015 (United States); Stanford University, Beckman Center B105, Stanford, CA 94305-5126 (United States); Matsugaki, Naohiro [High Energy Accelerator Research Organization, 1-1 Oho, Tsukuba, Ibaraki 305-0801 (Japan)

    2013-11-01

    A special liquid-nitrogen Dewar with double capacity for the sample-exchange robot has been created at AR-NE3A at the Photon Factory, allowing continuous fully automated data collection. In this work, this new system is described and the stability of its calibration is discussed. Photon Factory Automated Mounting system (PAM) protein crystal exchange systems are available at the following Photon Factory macromolecular beamlines: BL-1A, BL-5A, BL-17A, AR-NW12A and AR-NE3A. The beamline AR-NE3A has been constructed for high-throughput macromolecular crystallography and is dedicated to structure-based drug design. The PAM liquid-nitrogen Dewar can store a maximum of three SSRL cassettes. Therefore, users have to interrupt their experiments and replace the cassettes when using four or more of them during their beam time. As a result of investigation, four or more cassettes were used in AR-NE3A alone. For continuous automated data collection, the size of the liquid-nitrogen Dewar for the AR-NE3A PAM was increased, doubling the capacity. In order to check the calibration with the new Dewar and the cassette stand, calibration experiments were repeatedly performed. Compared with the current system, the parameters of the novel system are shown to be stable.

  4. Highly-stable monolithic femtosecond Yb-fiber laser system based on photonic crystal fibers

    DEFF Research Database (Denmark)

    Liu, Xiaomin; Lægsgaard, Jesper; Turchinovich, Dmitry

    2010-01-01

    in the oscillator cavity for dispersion balancing and nonlinear optical limiting, and another one is used for low nonlinearity final pulse recompression. The chirped-pulse amplification and recompression of the 232-fs, 45-pJ/pulse oscillator output yields a final direct fiber-end delivery of 7.3-nJ energy pulses......A self-starting, passively stabilized, monolithic all polarizationmaintaining femtosecond Yb-fiber master oscillator / power amplifier with very high operational and environmental stability is demonstrated. The system is based on the use of two different photonic crystal fibers. One is used...... of around 297 fs duration. Our laser shows exceptional stability. No Q-switched modelocking events were detected during 4-days long observation. An average fluctuation of only 7.85 · 10−4 over the mean output power was determined as a result of more than 6-hours long measurement. The laser is stable towards...

  5. The effects of parameter variation on MSET models of the Crystal River-3 feedwater flow system

    International Nuclear Information System (INIS)

    Miron, A.

    1998-01-01

    In this paper we develop further the results reported in Reference 1 to include a systematic study of the effects of varying MSET models and model parameters for the Crystal River-3 (CR) feedwater flow system The study used archived CR process computer files from November 1-December 15, 1993 that were provided by Florida Power Corporation engineers Fairman Bockhorst and Brook Julias. The results support the conclusion that an optimal MSET model, properly trained and deriving its inputs in real-time from no more than 25 of the sensor signals normally provided to a PWR plant process computer, should be able to reliably detect anomalous variations in the feedwater flow venturis of less than 0.1% and in the absence of a venturi sensor signal should be able to generate a virtual signal that will be within 0.1% of the correct value of the missing signal

  6. Synthesis, crystal and supramolecular structure of rac-N-acetyl-2- thiohydantoin-asparagine

    Directory of Open Access Journals (Sweden)

    Gerzon E. Delgado

    2014-05-01

    Full Text Available The title compound, C7H9N3O3S, also known as rac-N-acetyl-5-propionamide-2-thioxo-imidazolidin-4-one, crystallize in the monoclinic system with space group P21/n (Nº14, Z=4, and unit cell parameters a= 9.338 (7 Å, b= 7.545 (5 Å, c= 13.212 (10 Å, E= 97.10 (2°, V= 932.8 (12 Å3. The acetyl group and the mean plane of the ureido group form an angle of 81.0 (2°. In the supramolecular structure, the molecules are joined by N--H···O hydrogen bonds into cyclic structures with graph-set R2 2(14 and R2 2(16, forming a three-dimensional network.

  7. Growth, spectral, linear and nonlinear optical characteristics of an efficient semiorganic acentric crystal: L-valinium L-valine chloride

    Energy Technology Data Exchange (ETDEWEB)

    Nageshwari, M.; Jayaprakash, P.; Kumari, C. Rathika Thaya [PG & Research Department of Physics, Arignar Anna Govt. Arts College, Cheyyar 604407, Tamil Nadu (India); Vinitha, G. [Department of Physics, School of Advanced Sciences, VIT Chennai, 600127 Tamil Nadu (India); Caroline, M. Lydia, E-mail: lydiacaroline2006@yahoo.co.in [PG & Research Department of Physics, Arignar Anna Govt. Arts College, Cheyyar 604407, Tamil Nadu (India)

    2017-04-15

    An efficient nonlinear optical semiorganic material L-valinium L-valine chloride (LVVCl) was synthesized and grown-up by means of slow evaporation process. Single crystal XRD evince that LVVCl corresponds to monoclinic system having acentric space group P2{sub 1}. The diverse functional groups existing in LVVCl were discovered with FTIR spectral investigation. The UV-Visible and photoluminescence spectrum discloses the optical and electronic properties respectively for the grown crystal. Several optical properties specifically extinction coefficient, reflectance, linear refractive index, electrical and optical conductivity were also determined. The SEM analysis was also carried out and it portrayed the surface morphology of LVVCl. The calculated value of laser damage threshold was 2.59 GW/cm{sup 2}. The mechanical and dielectric property of LVVCl was investigated employing microhardness and dielectric studies. The second and third order nonlinear optical characteristics of LVVCl was characterized utilizing Kurtz Perry and Z scan technique respectively clearly suggest its suitability in the domain of optics and photonics. - Graphical abstract: Good quality transparent single crystals of L-valinium L-valine chloride single crystal was grown by slow evaporation technique. The grown crystals were analyzed using different instrumentation methods to check its usefulness for the device fabrication. The determination of nonlinear refractive index (n{sub 2}), absorption coefficient (β) and third order nonlinear susceptibility was determined by Z scan technique, highlighted that LVVCl can serve as a promising candidate for opto electronic and nonlinear optical applications.

  8. The topotactic dehydration of monoclinic {[Co(pht)(bpy)(H2O)2]·2H2O}n into orthorhombic [Co(pht)(bpy)(H2O)2]n (pht is phthalate and bpy is 4,4'-bipyridine).

    Science.gov (United States)

    Harvey, Miguel Angel; Suarez, Sebastián; Cukiernik, Fabio D; Baggio, Ricardo

    2014-10-01

    Controlled heating of single crystals of the previously reported [Köferstein & Robl (2007). Z. Anorg. Allg. Chem. 633, 1127-1130] dihydrate {[Co(pht)(bpy)(H2O)2]·2H2O}n, (II) [where pht is phthalate (C8H4O4) and bpy is 4,4'-bipyridine (C10H8N2)], produced a topotactic transformation into an unreported diaqua anhydrate, namely poly[diaqua(μ2-benzene-1,2-dicarboxylato-κ(2)O(1):O(2))(μ2-4,4'-bipyridine-κ(2)N:N')cobalt(II)], [Co(C8H4O4)(C10H8N2)(H2O)2]n, (IIa). The structural change consists of the loss of the two solvent water molecules linking the original two-dimensional covalent substructures which are the `main frame' of the monoclinic P2/n hydrate (strictly preserved during the transformation), with further reaccommodation of the latter. The anhydrate organizes itself in the orthorhombic system (space group Pmn2(1)) in a disordered fashion, where the space-group-symmetry restrictions are achieved only in a statistical sense, with mirror-related two-dimensional planar substructures, mirrored in a plane perpendicular to [100]. Thus, the asymmetric unit in the refined model is composed of two superimposed mirror-related `ghosts' of half-occupancy each. Similarities and differences with the parent dihydrate and some other related structures in the literature are discussed.

  9. Crystal structure of 4-RbHo(PO3)4, 4-RbTm(PO3)4 and 4-CsEr(PO3)4

    International Nuclear Information System (INIS)

    Maksimova, S.I.; Palkina, K.K.; Chibiskova, N.T.

    1982-01-01

    X-ray structural study of 4-RbLn(PO 3 ) 4 (Ln=Mo, Tm) and 4-CsEr(PO 3 ) 4 is carried out. The compounds are crystallized in monoclinic crystal system, sp. gr P2 1 /n. Parameters of their unit cell, atom coordinates, anisotropic heat parameters, interatomic distances and valent angles are given. 4-RbHo(PO 3 ) 4 , 4-RbTm(PO 3 ) 4 , 4-CsEr(PO 3 ) 4 are isostructural to previously studied TlNd(PO 3 ) and 4-RbNd(PO 3 ) 4 . Using as an example the structural type 4-M 1 Ln(PO 3 ) 4 it is shown that the change of the shortest distances Ln-Ln, M 1 -M 1 and M 1 -Ln, as well as of degree of polymorphous chain corrugation to a higher extent depends on rare earth atom dimensions, than on monovalent metal ion dimensions [ru

  10. Synthesis and crystal structure of hydrogen phosphites RbH2PO3, CsH2PO3, and TlH2PO3

    International Nuclear Information System (INIS)

    Kosterina, E.V.; Troyanov, S.I.; Kemnits, Eh.; Aslanov, L.A.

    2001-01-01

    The crystal acid phosphites RbH 2 PO 3 , CsH 2 PO 3 and TlH 2 PO 3 were separated during reaction of Rb, Cs and Tl carbonates with phosphorous acid solution. The crystal structure of the compounds was analyzed by X-ray diffraction method at 150 K. CsH 2 PO 3 has a monoclinic system, a = 7.930(2), b = 8.929(2), c = 13.163(3) A, β = 104.84(3) Deg, V = 900.9(4) A 3 , Z 8, sp. gr. P2 1 /c, R 1 = 0.239. In the structure hydrogen bonds integrate the PHO 3 tetrahedrons in the unlimited zigzag chains [HPHO 3 ] n n- laying at the layers, which are alternate to the layers of metal cations. The layers of anion chains have a wavy form [ru

  11. Crystal structure of zdenekite NaPbCu5(AsO4)4Cl · 5H2O

    International Nuclear Information System (INIS)

    Zubkova, N.V.; Pushcharovsky, D.Yu.; Sarp, H.; Teat, S. J.; MacLean, E. J.

    2003-01-01

    The crystal structure of the mineral zdenekite NaPbCu 5 (AsO 4 ) 4 Cl · 5H 2 O was established (Bruker SMART CCD diffractometer, synchrotron radiation, λ = 0.6843 A, R = 0.096 for 1356 reflections). Single-crystal X-ray diffraction study demonstrated that zdenekite belongs to the monoclinic system with the unit-cell parameters a = 10.023(7) A, b 19.55(1) A, c = 10.023(6) A, β = 90.02(1) deg., sp. gr. P2 1 /n, Z = 4. The structure consists of polyhedral layers parallel to the (010) plane. These layers are formed by Cuφ 5 polyhedra (φ = O, Cl, H 2 O) and AsO 4 tetrahedra. Distorted Na octahedra and Pb 7-vertex polyhedra and H 2 O molecules coordinated to these metal atoms are located between the layers

  12. Structural, electronic and optical properties of monoclinic Na{sub 2}Ti{sub 3}O{sub 7} from density functional theory calculations: A comparison with XRD and optical absorption measurements

    Energy Technology Data Exchange (ETDEWEB)

    Araújo-Filho, Adailton A. [Departamento de Física, Universidade Federal do Ceará, Caixa Postal 6030, 60455-760 Fortaleza, CE (Brazil); Silva, Fábio L.R.; Righi, Ariete [Departamento de Física, Universidade Federal de Minas Gerais, Belo Horizonte, MG 31270-901 (Brazil); Silva, Mauricélio B. da; Silva, Bruno P. [Departamento de Física, Universidade Federal do Ceará, Caixa Postal 6030, 60455-760 Fortaleza, CE (Brazil); Caetano, Ewerton W.S., E-mail: ewcaetano@gmail.com [Instituto Federal de Educação, Ciência e Tecnologia do Ceará, 60040-531 Fortaleza, CE (Brazil); Freire, Valder N. [Departamento de Física, Universidade Federal do Ceará, Caixa Postal 6030, 60455-760 Fortaleza, CE (Brazil)

    2017-06-15

    Powder samples of bulk monoclinic sodium trititanate Na{sub 2}Ti{sub 3}O{sub 7} were prepared carefully by solid state reaction, and its monoclinic P2{sub 1}/m crystal structure and morphology were characterized by X-ray powder diffraction (XRD) and scanning electron microscopy (SEM), respectively. Moreover, the sodium trititanate main energy band gap was estimated as E{sub g}=3.51±0.01 eV employing UV–Vis spectroscopy, which is smaller than the measured 3.70 eV energy gap published previously by other authors. Aiming to achieve a better understanding of the experimental data, density functional theory (DFT) computations were performed within the local density and generalized gradient approximations (LDA and GGA, respectively) taking into account dispersion effects through the scheme of Tkatchenko and Scheffler (GGA+TS). Optimal lattice parameters, with deviations relative to measurements Δa=−0.06 Å, Δb=0.02 Å, and Δc=−0.09 Å, were obtained at the GGA level, which was then used to simulate the sodium trititanate electronic and optical properties. Indirect band transitions have led to a theoretical gap energy value of about 3.25 eV. Our results, however, differ from pioneer DFT results with respect to the specific Brillouin zone vectors for which the indirect transition with smallest energy value occurs. Effective masses for electrons and holes were also estimated along a set of directions in reciprocal space. Lastly, our calculations revealed a relatively large degree of optical isotropy for the Na{sub 2}Ti{sub 3}O{sub 7} optical absorption and complex dielectric function. - Graphical abstract: Monoclinic sodium trititanate Na2Ti3O7 was characterized by experiment and dispersion-corrected DFT calculations. An indirect gap of 3.5 eV is predicted, with heavy electrons and anisotropic holes ruling its conductivity. - Highlights: • Monoclinic Na2Ti3O7 was characterized by experiment (XRD, SEM, UV–Vis spectroscopy). • DFT GGA+TS optimized geometry and

  13. A portable liquid crystal-based polarized light system for the detection of organophosphorus nerve gas

    Science.gov (United States)

    He, Feng Jie; Liu, Hui Long; Chen, Long Cong; Xiong, Xing Liang

    2018-03-01

    Liquid crystal (LC)-based sensors have the advantageous properties of being fast, sensitive, and label-free, the results of which can be accessed directly only through the naked eye. However, the inherent disadvantages possessed by LC sensors, such as relying heavily on polarizing microscopes and the difficulty to quantify, have limited the possibility of field applications. Herein, we have addressed these issues by constructing a portable polarized detection system with constant temperature control. This system is mainly composed of four parts: the LC cell, the optics unit, the automatic temperature control unit, and the image processing unit. The LC cell was based on the ordering transitions of LCs in the presence of analytes. The optics unit based on the imaging principle of LCs was designed to substitute the polarizing microscope for the real-time observation. The image processing unit is expected to quantify the concentration of analytes. The results have shown that the presented system can detect dimethyl methyl phosphonate (a stimulant for organophosphorus nerve gas) within 25 s, and the limit of detection is about 10 ppb. In all, our portable system has potential in field applications.

  14. Experimental early crystallization of K-feldspar in granitic systems. Implications on the origin of magmatic fabrics in granitic rocks

    Energy Technology Data Exchange (ETDEWEB)

    Díaz-Alvarado, J.

    2017-07-01

    One of the most outstanding characteristics of some granodioritic to granitic rocks is the presence of K-feldspar megacrysts. For instance, granodiorites and monzogranites of the Spanish Central System batholith present variable amounts of large (up to 10cm in length) euhedral K-feldspar crystals. The porphyritic textures, the euhedral shape, the alignment of plagioclase and biotite inclusions and the magmatic fabrics point to a magmatic origin for these megacrysts. This work presents a phase equilibria study in a high-K2O granodioritic system. A series of experiments were conducted with a granodioritic composition (GEMbiot) to study the crystallization sequence at the emplacement conditions in the Gredos massif, i.e. 4 H2O wt.% and 0.4GPa. Experimental results show that orthopiroxene is the liquidus phase at 1010ºC, which reacts with the H2O-rich melt to stabilize biotite between 980 and 940ºC. Plagioclase crystallizes at around 910ºC, and K-feldspar crystallizes in the matrix between 750 and 700ºC when the crystal fraction is around 0.5. However, at 850 ºC, a pelite-doped experiment shows euhedral K-feldspar (≈5vol%) in both the reactive xenolith domain together with cordierite and the granodioritic domain, where the K2O wt.% rise from 4.5 in the normal experiment to 5.9 in the doped experiment. These results suggest that the bulk-assimilation process promotes the bulk and heterogeneous K2O enrichment in a huge granodioritic magma volume, which triggers an early crystallization of K-feldspar megacrysts. Because of this early crystallization of the megacrysts, the magmatic foliations defined by K-feldspar megacrysts are formed during and after the emplacement processes and are highly influenced by tectonic kinematics.

  15. A curcumin-loaded liquid crystal precursor mucoadhesive system for the treatment of vaginal candidiasis

    Directory of Open Access Journals (Sweden)

    Salmazi R

    2015-07-01

    Full Text Available Rafael Salmazi, Giovana Calixto, Jéssica Bernegossi, Matheus Aparecido dos Santos Ramos, Taís Maria Bauab, Marlus Chorilli School of Pharmaceutical Sciences, UNESP – Sao Paulo State University, Campus Araraquara, Department of Drugs and Medicines, Araraquara, Sao Paulo, Brazil Abstract: Women often develop vaginal infections that are caused primarily by organisms of the genus Candida. The current treatments of vaginal candidiasis usually involve azole-based antifungals, though fungal resistance to these compounds has become prevalent. Therefore, much attention has been given to molecules with antifungal properties from natural sources, such as curcumin (CUR. However, CUR has poor solubility in aqueous solvents and poor oral bioavailability. This study attempted to overcome this problem by developing, characterizing, and evaluating the in vitro antifungal action of a CUR-loaded liquid crystal precursor mucoadhesive system (LCPM for vaginal administration. A low-viscosity LCPM (F consisting of 40% wt/wt polyoxpropylene-(5-polyoxyethylene-(20-cetyl alcohol, 50% wt/wt oleic acid, and 10% wt/wt chitosan dispersion at 0.5% with the addition of 16% poloxamer 407 was developed to take advantage of the lyotropic phase behavior of this formulation. Notably, F could transform into liquid crystal systems when diluted with artificial vaginal mucus at ratios of 1:3 and 1:1 (wt/wt, resulting in the formation of F30 and F100, respectively. Polarized light microscopy and rheological studies revealed that F behaved like an isotropic formulation, whereas F30 and F100 behaved like an anisotropic liquid crystalline system (LCS. Moreover, F30 and F100 presented higher mucoadhesion to porcine vaginal mucosa than F. The analysis of the in vitro activity against Candida albicans revealed that CUR-loaded F was more potent against standard and clinical strains compared with a CUR solution. Therefore, the vaginal administration of CUR-loaded LCPMs represents a

  16. Crystal structure, equation of state, and elasticity of hydrous aluminosilicate phase, topaz-OH (Al2SiO4(OH)2) at high pressures

    Science.gov (United States)

    Mookherjee, Mainak; Tsuchiya, Jun; Hariharan, Anant

    2016-02-01

    We examined the equation of state and high-pressure elasticity of the hydrous aluminosilicate mineral topaz-OH (Al2SiO4(OH)2) using first principles simulation. Topaz-OH is a hydrous phase in the Al2O3-SiO2-H2O (ASH) ternary system, which is relevant for the mineral phase relations in the hydrated sedimentary layer of subducting slabs. Based on recent neutron diffraction experiments, it is known that the protons in the topaz-OH exhibit positional disorder with half occupancy over two distinct crystallographic sites. In order to adequately depict the proton environment in the topaz-OH, we examined five crystal structure models with distinct configuration for the protons in topaz-OH. Upon full geometry optimization we find two distinct space group, an orthorhombic Pbnm and a monoclinic P21/c for topaz-OH. The topaz-OH with the monoclinic P21/c space group has a lower energy compared to the orthorhombic Pbmn space group symmetry. The pressure-volume results for the monoclinic topaz-OH is well represented by a third order Birch-Murnaghan formulation, with V0mon = 348.63 (±0.04) Å3, K0mon = 164.7 (±0.04) GPa, and K0mon = 4.24 (±0.05). The pressure-volume results for the orthorhombic topaz-OH is well represented by a third order Birch-Murnaghan formulation, with V0orth = 352.47 (±0.04) Å3, K0orth = 166.4 (±0.06) GPa, and K0orth = 4.03 (±0.04). While the bulk moduli are very similar for both the monoclinic and orthorhombic topaz-OH, the shear elastic constants and the shear moduli are very sensitive to the position of the proton, orientation of the O-H dipole, and the space group symmetry. The S-wave anisotropy for the orthorhombic and monoclinic topaz-OH are also quite distinct. In the hydrated sedimentary layer of subducting slabs, transformation of a mineral assemblage consisting of coesite (SiO2) and diaspore (AlOOH) to topaz-OH (Al2SiO4(OH)2) is likely to be accompanied by an increase in density, compressional velocity, and shear wave velocity. However

  17. Crystal-field analysis for RE3+ ions in laser materials: II. Absorption spectra and energy levels calculations for Nd3+ ions doped into SrLaGa3O7 and BaLaGa3O7 crystals and Tm3+ ions in SrGdGa3O7

    International Nuclear Information System (INIS)

    Karbowiak, M.; Gnutek, P.; Rudowicz, C.; Ryba-Romanowski, W.

    2011-01-01

    Graphical abstract: In this paper we report a detailed analysis of spectroscopic data obtained from low temperature absorption spectra, which enabled assignment of energy levels, and subsequently their analysis in terms of the free-ion and crystal field (CF) parameters. Highlights: → Polarized absorption spectra measured for Nd 3+ and Tm 3+ ions in ABC 3 O 7 crystals. → Energy levels analyzed in terms of the free-ion and crystal-field (CF) parameters. → The combined ADS/SPM procedure have been successfully applied. → The B-bar k parameters and the power law exponents t k of SPM model are determined. → The energies of levels are important for evaluation of the emission cross-section. - Abstract: Low temperature polarized absorption spectra are analyzed to achieve assignments of energy levels for Nd 3+ and Tm 3+ ions at monoclinic C s site symmetry in ABC 3 O 7 crystals. Based on the concept of average optical center, the experimental energy levels for single crystals of SrLaGa 3 O 7 :Nd 3+ (SLG:Nd), BaLaGa 3 O 7 :Nd 3+ (BLG:Nd), and SrGdGa 3 O 7 :Tm 3+ (SGG:Tm) were analyzed in terms of the free-ion parameters and the crystal field (CF) ones, B kq . Assignments of the energy levels resolved in the spectra were done in stages applying the ascent/descent in symmetry method in CF analysis. The actual monoclinic C s site symmetry at the metal centers in ABC 3 O 7 crystals and the approximated orthorhombic C 2v and tetragonal C 4v symmetry were considered. The starting values of B kq 's for SLG:Nd and BLG:Nd crystals were obtained from superposition model (SPM) analysis. The final fitted crystal field parameters show high compatibility with the existing data for structurally similar ion-host systems. The obtained values of the intrinsic parameters provide basis for SPM analysis of CF parameters for rare earth ions in other similar systems, especially those exhibiting low-symmetry sites. The SPM parameters derived for SLG:Nd are used for simulation and

  18. Mechanism of the monoclinic-to-tetragonal phase transition induced in zirconia and hafnia by swift heavy ions

    International Nuclear Information System (INIS)

    Benyagoub, Abdenacer

    2005-01-01

    Recent results demonstrated that defect formation or amorphization are not the only structural changes induced by swift heavy ions in crystalline materials and that under certain circumstances crystalline-to-crystalline phase transitions can also occur. For instance, it was found that both zirconia and hafnia transform from the monoclinic to the tetragonal phase with a kinetics involving a double ion impact process. In order to understand the origin of this ion-beam induced phase transition, the behavior of these twin oxides was analyzed and compared. In fact, the likeness of these materials offered the unique opportunity to impose drastic constraints on the possible models proposed to explain the creation of atomic displacements in the wake of swift heavy ions. This comparison clearly suggests that the thermal spike is the most appropriate process which governs the transition from the monoclinic to the tetragonal phase in zirconia and hafnia

  19. A Review of Interface Electronic Systems for AT-cut Quartz Crystal Microbalance Applications in Liquids.

    Science.gov (United States)

    Arnau, Antonio

    2008-01-21

    From the first applications of AT-cut quartz crystals as sensors in solutionsmore than 20 years ago, the so-called quartz crystal microbalance (QCM) sensor isbecoming into a good alternative analytical method in a great deal of applications such asbiosensors, analysis of biomolecular interactions, study of bacterial adhesion at specificinterfaces, pathogen and microorganism detection, study of polymer film-biomolecule orcell-substrate interactions, immunosensors and an extensive use in fluids and polymercharacterization and electrochemical applications among others. The appropriateevaluation of this analytical method requires recognizing the different steps involved andto be conscious of their importance and limitations. The first step involved in a QCMsystem is the accurate and appropriate characterization of the sensor in relation to thespecific application. The use of the piezoelectric sensor in contact with solutions stronglyaffects its behavior and appropriate electronic interfaces must be used for an adequatesensor characterization. Systems based on different principles and techniques have beenimplemented during the last 25 years. The interface selection for the specific application isimportant and its limitations must be known to be conscious of its suitability, and foravoiding the possible error propagation in the interpretation of results. This article presentsa comprehensive overview of the different techniques used for AT-cut quartz crystalmicrobalance in in-solution applications, which are based on the following principles:network or impedance analyzers, decay methods, oscillators and lock-in techniques. Theelectronic interfaces based on oscillators and phase-locked techniques are treated in detail,with the description of different configurations, since these techniques are the most used inapplications for detection of analytes in solutions, and in those where a fast sensorresponse is necessary.

  20. A Review of Interface Electronic Systems for AT-cut Quartz Crystal Microbalance Applications in Liquids

    Directory of Open Access Journals (Sweden)

    Antonio Arnau

    2008-01-01

    Full Text Available From the first applications of AT-cut quartz crystals as sensors in solutionsmore than 20 years ago, the so-called quartz crystal microbalance (QCM sensor isbecoming into a good alternative analytical method in a great deal of applications such asbiosensors, analysis of biomolecular interactions, study of bacterial adhesion at specificinterfaces, pathogen and microorganism detection, study of polymer film-biomolecule orcell-substrate interactions, immunosensors and an extensive use in fluids and polymercharacterization and electrochemical applications among others. The appropriateevaluation of this analytical method requires recognizing the different steps involved andto be conscious of their importance and limitations. The first step involved in a QCMsystem is the accurate and appropriate characterization of the sensor in relation to thespecific application. The use of the piezoelectric sensor in contact with solutions stronglyaffects its behavior and appropriate electronic interfaces must be used for an adequatesensor characterization. Systems based on different principles and techniques have beenimplemented during the last 25 years. The interface selection for the specific application isimportant and its limitations must be known to be conscious of its suitability, and foravoiding the possible error propagation in the interpretation of results. This article presentsa comprehensive overview of the different techniques used for AT-cut quartz crystalmicrobalance in in-solution applications, which are based on the following principles:network or impedance analyzers, decay methods, oscillators and lock-in techniques. Theelectronic interfaces based on oscillators and phase-locked techniques are treated in detail,with the description of different configurations, since these techniques are the most used inapplications for detection of analytes in solutions, and in those where a fast sensorresponse is necessary.

  1. Hydration of the lower stratosphere by ice crystal geysers over land convective systems

    Directory of Open Access Journals (Sweden)

    S. Khaykin

    2009-03-01

    Full Text Available The possible impact of deep convective overshooting over land has been explored by six simultaneous soundings of water vapour, particles and ozone in the lower stratosphere next to Mesoscale Convective Systems (MCSs during the monsoon season over West Africa in Niamey, Niger in August 2006. The water vapour measurements were carried out using a fast response FLASH-B Lyman-alpha hygrometer. The high vertical resolution observations of the instrument show the presence of accumulation of enhanced water vapour layers between the tropopause at 370 K and the 420 K level. Most of these moist layers are shown connected with overshooting events occurring upwind as identified from satellite IR images over which the air mass probed by the sondes passed during the three previous days. In the case of a local overshoot identified by echo top turrets above the tropopause by the MIT C-band radar also in Niamey, tight coincidence was found between enhanced water vapour, ice crystal and ozone dip layers indicative of fast uplift of tropospheric air across the tropopause. The water vapour mixing ratio in the enriched layers exceeds frequently by 1–3 ppmv the average 6 ppmv saturation ratio at the tropopause and by up to 7 ppmv in the extreme case of local storm in coincidence with the presence of ice crystals. The presence of such layers strongly suggests hydration of the lower stratosphere by geyser-like injection of ice particles over overshooting turrets. The pile-like increase of water vapour up to 19 km seen by the high-resolution hygrometer during the season of maximum temperature of the tropopause, suggests that the above hydration mechanism may contribute to the summer maximum moisture in the lower stratosphere. If this interpretation is correct, hydration by ice geysers across the tropopause might be an important contributor to the stratospheric water vapour budget.

  2. Oral and transdermal drug delivery systems: role of lipid-based lyotropic liquid crystals

    Directory of Open Access Journals (Sweden)

    Rajabalaya R

    2017-02-01

    Full Text Available Rajan Rajabalaya, Muhammad Nuh Musa, Nurolaini Kifli, Sheba R David PAPRSB Institute of Health Sciences, Universiti Brunei Darussalam, Brunei Darussalam Abstract: Liquid crystal (LC dosage forms, particularly those using lipid-based lyotropic LCs (LLCs, have generated considerable interest as potential drug delivery systems. LCs have the physical properties of liquids but retain some of the structural characteristics of crystalline solids. They are compatible with hydrophobic and hydrophilic compounds of many different classes and can protect even biologicals and nucleic acids from degradation. This review, focused on research conducted over the past 5 years, discusses the structural evaluation of LCs and their effects in drug formulations. The structural classification of LLCs into lamellar, hexagonal and micellar cubic phases is described. The structures of these phases are influenced by the addition of surfactants, which include a variety of nontoxic, biodegradable lipids; these also enhance drug solubility. LLC structure influences drug localization, particle size and viscosity, which, in turn, determine drug delivery properties. Through several specific examples, we describe the applications of LLCs in oral and topical drug formulations, the latter including transdermal and ocular delivery. In oral LLC formulations, micelle compositions and the resulting LLC structures can determine drug solubilization and stability as well as intestinal transport and absorption. Similarly, in topical LLC formulations, composition can influence whether the drug is retained in the skin or delivered transdermally. Owing to their enhancement of drug stability and promotion of controlled drug delivery, LLCs are becoming increasingly popular in pharmaceutical formulations. Keywords: liquid crystal, drug delivery, controlled release, lyotropic, surfactants, drug localization

  3. Soft x-ray backlighting of cryogenic implosions using a narrowband crystal imaging system (invited)

    Energy Technology Data Exchange (ETDEWEB)

    Stoeckl, C., E-mail: csto@lle.rochester.edu; Bedzyk, M.; Brent, G.; Epstein, R.; Fiksel, G.; Guy, D.; Goncharov, V. N.; Hu, S. X.; Ingraham, S.; Jacobs-Perkins, D. W.; Jungquist, R. K.; Marshall, F. J.; Mileham, C.; Nilson, P. M.; Sangster, T. C.; Shoup, M. J.; Theobald, W. [Laboratory for Laser Energetics, University of Rochester, Rochester, New York 14623 (United States)

    2014-11-15

    A high-performance cryogenic DT inertial confinement fusion implosion experiment is an especially challenging backlighting configuration because of the high self-emission of the core at stagnation and the low opacity of the DT shell. High-energy petawatt lasers such as OMEGA EP promise significantly improved backlighting capabilities by generating high x-ray intensities and short emission times. A narrowband x-ray imager with an astigmatism-corrected bent quartz crystal for the Si He{sub α} line at ∼1.86 keV was developed to record backlit images of cryogenic direct-drive implosions. A time-gated recording system minimized the self-emission of the imploding target. A fast target-insertion system capable of moving the backlighter target ∼7 cm in ∼100 ms was developed to avoid interference with the cryogenic shroud system. With backlighter laser energies of ∼1.25 kJ at a 10-ps pulse duration, the radiographic images show a high signal-to-background ratio of >100:1 and a spatial resolution of the order of 10 μm. The backlit images can be used to assess the symmetry of the implosions close to stagnation and the mix of ablator material into the dense shell.

  4. Simulated human eye retina adaptive optics imaging system based on a liquid crystal on silicon device

    International Nuclear Information System (INIS)

    Jiang Baoguang; Cao Zhaoliang; Mu Quanquan; Hu Lifa; Li Chao; Xuan Li

    2008-01-01

    In order to obtain a clear image of the retina of model eye, an adaptive optics system used to correct the wave-front error is introduced in this paper. The spatial light modulator that we use here is a liquid crystal on a silicon device instead of a conversional deformable mirror. A paper with carbon granule is used to simulate the retina of human eye. The pupil size of the model eye is adjustable (3-7 mm). A Shack–Hartman wave-front sensor is used to detect the wave-front aberration. With this construction, a value of peak-to-valley is achieved to be 0.086 λ, where λ is wavelength. The modulation transfer functions before and after corrections are compared. And the resolution of this system after correction (691p/m) is very close to the dirraction limit resolution. The carbon granule on the white paper which has a size of 4.7 μm is seen clearly. The size of the retina cell is between 4 and 10 mu;m. So this system has an ability to image the human eye's retina. (classical areas of phenomenology)

  5. Synthesis of monoclinic Celsian from Coal Fly Ash by using a one-step solid-state reaction process

    Energy Technology Data Exchange (ETDEWEB)

    Long-Gonzalez, D.; Lopez-Cuevas, J.; Gutierrez-Chavarria, C.A.; Pena, P.; Baudin, C.; Turrillas, X. [CINVESTAV, Coahuila (Mexico)

    2010-03-15

    Monoclinic (Celsian) and hexagonal (Hexacelsian) Ba1-xSrxAl{sub 2}Si2O8 solid solutions, where x=0, 0.25, 0.375, 0.5, 0.75 or 1, were synthesized by using Coal Fly Ash (CFA) as main raw material, employing a simple one-step solid-state reaction process involving thermal treatment for 5 h at 850-1300{sup o}C. Fully monoclinic Celsian was obtained at 1200{sup o} C/5 h, for SrO contents of 0.25 {<=} x {<=} 0.75. However, an optimum SrO level of 0.25 {<=} x {<=} 0.375 was recommended for the stabilization of Celsian. These synthesis conditions represent a significant improvement over the higher temperatures, longer times and/or multi-step processes needed to obtain fully monoclinic Celsian, when other raw materials are used for this purpose, according to previous literature. These results were attributed to the role of the chemical and phase constitution of CFA as well as to a likely mineralizing effect of CaO and TiO{sub 2} present in it, which enhanced the Hexacelsian to Celsian conversion.

  6. A Generic Framework for Systematic Design of Process Monitoring and Control System for Crystallization Processes

    DEFF Research Database (Denmark)

    Abdul Samad, Noor Asma Fazli Bin; Meisler, Kresten Troelstrup; Sin, Gürkan

    2012-01-01

    Crystallization processes have a wide range of application as a solid-liquid separation technique in the chemical, the pharmaceutical and the food industries, due to the fact that high quality crystalline products can be produced. The main specifications of the crystal product are usually given i...

  7. Infrared dispersion analysis and Raman scattering spectra of taurine single crystals

    Science.gov (United States)

    Moreira, Roberto L.; Lobo, Ricardo P. S. M.; Dias, Anderson

    2018-01-01

    A comprehensive set of optical vibrational modes of monoclinic taurine crystals was determined by Raman scattering, and infrared reflectivity and transmission spectroscopies. By using appropriate scattering/reflection geometries, the vibrational modes were resolved by polarization and the most relevant modes of the crystal could be assigned. In particular, we were able to review the symmetry of the gerade modes and to resolve ambiguities in the literature. Owing to the non-orthogonal character of Bu modes in monoclinic crystals (lying on the optic axial plane), we carried out a generalized Lorentz dispersion analysis consisting of simultaneous adjust of infrared-reflectivity spectra at various light polarization angles. The Au modes (parallel to the C2-axis) were treated within the classical Lorentz model. The behavior of off-diagonal and diagonal terms of the complex dielectric tensors and the presence of anomalous dispersion were discussed as consequences of the low symmetry of the crystal.

  8. A second monoclinic polymorph of 2-(3,5-dimethyl-1H-pyrazol-1-yl)-2-hy­droxy­imino-N′-[1-(pyridin-2-yl)ethyl­idene]acetohydrazide

    Science.gov (United States)

    Plutenko, Maxym O.; Lampeka, Rostislav D.; Haukka, Matti; Nordlander, Ebbe

    2013-01-01

    The title compound, C14H16N6O2, is a second monoclinic polymorph of 2-[1-(3,5-dimeth­yl)pyrazol­yl]-2-hy­droxy­imino-N′-[1-(2-pyrid­yl)ethyl­idene] acetohydrazide, with two crystallographically independent mol­ecules per asymmetric unit. The non-planar mol­ecules are chemically equal having similar geometric parameters. The previously reported polymorph [Plutenko et al. (2012 ▶). Acta Cryst. E68, o3281] was described in space group Cc (Z = 4). The oxime group and the O atom of the amide group are anti with respect to the C—C bond. In the crystal, mol­ecules are connected by N—H⋯N hydrogen bonds into zigzag chains extending along the b axis. PMID:23723911

  9. Purification, crystallization and preliminary X-ray crystallographic analysis of a methanol dehydrogenase from the marine bacterium Methylophaga aminisulfidivorans MPT

    International Nuclear Information System (INIS)

    Choi, Jin Myung; Kim, Hee Gon; Kim, Jeong-Sun; Youn, Hyung-Seop; Eom, Soo Hyun; Yu, Sung-Lim; Kim, Si Wouk; Lee, Sung Haeng

    2011-01-01

    In order to obtain molecular insights into the methanol-oxidizing system of M. aminisulfidivorans, a native heterotetrameric α 2 β 2 methanol dehydrogenase complex was directly purified from M. aminisulfidivorans MP T grown in the presence of methanol and crystallized. Methylophaga aminisulfidivorans MP T is a marine methylotrophic bacterium that utilizes C 1 compounds such as methanol as a carbon and energy source. The released electron from oxidation flows through a methanol-oxidizing system (MOX) consisting of a series of electron-transfer proteins encoded by the mox operon. One of the key enzymes in the pathway is methanol dehydrogenase (MDH), which contains the prosthetic group pyrroloquinoline quinone (PQQ) and converts methanol to formaldehyde in the periplasm by transferring two electrons from the oxidation of one methanol molecule to the electron acceptor cytochrome c L . In order to obtain molecular insights into the oxidation mechanism, a native heterotetrameric α 2 β 2 MDH complex was directly purified from M. aminisulfidivorans MP T grown in the presence of methanol and crystallized. The crystal diffracted to 1.7 Å resolution and belonged to the monoclinic space group P2 1 (unit-cell parameters a = 63.9, b = 109.5, c = 95.6 Å, β = 100.5°). The asymmetric unit of the crystal contained one heterotetrameric complex, with a calculated Matthews coefficient of 2.24 Å 3 Da −1 and a solvent content of 45.0%

  10. Crystal structure of new AsS2 compound

    International Nuclear Information System (INIS)

    Bolotina, N. B.; Brazhkin, V. V.; Dyuzheva, T. I.; Lityagina, L. M.; Kulikova, L. F.; Nikolaev, N. A.; Verin, I. A.

    2013-01-01

    AsS 2 single crystals have been obtained for the first time from an As 2 S 3 melt at pressures above 6 GPa and temperatures above 800 K in the As 2 S 3 → AsS + AsS 2 reaction. The monoclinic structure of the new high-pressure phase is solved by X-ray diffraction analysis and compared to the structure of high-pressure AsS phase, which was studied previously.

  11. Crystal Structure of Hcp from Acinetobacter baumannii: A Component of the Type VI Secretion System.

    Directory of Open Access Journals (Sweden)

    Federico M Ruiz

    Full Text Available The type VI secretion system (T6SS is a bacterial macromolecular machine widely distributed in Gram-negative bacteria, which transports effector proteins into eukaryotic host cells or other bacteria. Membrane complexes and a central tubular structure, which resembles the tail of contractile bacteriophages, compose the T6SS. One of the proteins forming this tube is the hemolysin co-regulated protein (Hcp, which acts as virulence factor, as transporter of effectors and as a chaperone. In this study, we present the structure of Hcp from Acinetobacter baumannii, together with functional and oligomerization studies. The structure of this protein exhibits a tight β barrel formed by two β sheets and flanked at one side by a short α-helix. Six Hcp molecules associate to form a donut-shaped hexamer, as observed in both the crystal structure and solution. These results emphasize the importance of this oligomerization state in this family of proteins, despite the low similarity of sequence among them. The structure presented in this study is the first one for a protein forming part of a functional T6SS from A. baumannii. These results will help us to understand the mechanism and function of this secretion system in this opportunistic nosocomial pathogen.

  12. On the compatibility of single crystal superalloys with a thermal barrier coating system

    Energy Technology Data Exchange (ETDEWEB)

    Wu, R.T. [Department of Materials, Imperial College London, Prince Consort Road, London SW7 2BP (United Kingdom); Reed, R.C. [Department of Materials, Imperial College London, Prince Consort Road, London SW7 2BP (United Kingdom)], E-mail: r.reed@birmingham.ac.uk

    2008-02-15

    The compatibility of three Co-containing prototype single crystal nickel-based superalloys with a thermal barrier coating (TBC) system is examined. These contain 2.1, 8.4 and 12.6 at.% Co; the concentrations of Al, Cr, Ta, W, Re, Hf are identical and chosen to be representative of advanced grades of these alloys. The TBC consists of an yttria-stabilized zirconia (YSZ) layer formed by electron beam physical vapour deposition (EB-PVD) and a bond coat made by electrodeposited platinum with a subsequent interdiffusion heat treatment - a so-called 'platinum-diffused' bond coat. The resistance to spallation of the TBC system is degraded as the Co content of the substrate increases. Wavelength-dispersive X-ray analysis and secondary ion mass spectrometry indicate that quantities of Co are present in the thermally grown oxide (TGO) by the time that failure occurs, this effect being most pronounced when the Co content of the substrate is high; the TGO is then more wavy and convoluted. The bond coat consists exclusively of the {gamma} and {gamma}' phases, with the balance shifting towards {gamma} with increasing thermal exposure; the loss of Al from the bond coat due to TGO formation means that the TGO is eventually in contact with the {gamma} phase solely, which is enriched in Co.

  13. Optical design of ultrashort throw liquid crystal on silicon projection system

    Science.gov (United States)

    Huang, Jiun-Woei

    2017-05-01

    An ultrashort throw liquid crystal on silicon (LCoS) projector for home cinema, virtual reality, and automobile heads-up display has been designed and fabricated. To achieve the best performance and highest-quality image, this study aimed to design wide-angle projection optics and optimize the illumination for LCoS. Based on the telecentric lens projection system and optimized Koehler illumination, the optical parameters were calculated. The projector's optical system consisted of a conic aspheric mirror and image optics using either symmetric double Gauss or a large-angle eyepiece to achieve a full projection angle larger than 155 deg. By applying Koehler illumination, image resolution was enhanced and the modulation transfer function of the image in high spatial frequency was increased to form a high-quality illuminated image. The partial coherence analysis verified that the design was capable of 2.5 lps/mm within a 2 m×1.5 m projected image. The throw ratio was less than 0.25 in HD format.

  14. Apparatus for mounting crystal

    Science.gov (United States)

    Longeway, Paul A.

    1985-01-01

    A thickness monitor useful in deposition or etching reactor systems comprising a crystal-controlled oscillator in which the crystal is deposited or etched to change the frequency of the oscillator. The crystal rests within a thermally conductive metallic housing and arranged to be temperature controlled. Electrode contacts are made to the surface primarily by gravity force such that the crystal is substantially free of stress otherwise induced by high temperature.

  15. Study of the optical monitoring system of the scintillating crystal involved in the electromagnetic calorimeter of CMS experiment

    International Nuclear Information System (INIS)

    Geleoc, M.

    1998-01-01

    The prospect of the experimental discovery of the Higgs boson is one of the motivations to build the large hadron collider (LHC). Proton beams will collide and the emitted particles will be detected by ATLAS and CMS equipment. In each detector the electromagnetic calorimeter will allow the characterisation of the 2 photons coming from one of the disintegration channels of the Higgs boson. CMS collaboration has chosen an homogeneous calorimeter fitted with PbWO 4 crystals. Each crystal with its photodetector and its electronic device forms one detection channel. The resolution of the detection channels should not deteriorate all along the operating time. The optical monitoring system of the crystals logs then controls the response of each detection channel in order to allow an accurate calibration of the calorimeter. The optical properties, the resistance to irradiation of PbWO 4 crystals and the modelling of light collection are investigated in this work. The description of the different components of the optical monitoring system highlights the technical difficulties we had to challenge. An experimental testing bench has been set up to study the coupling between the scintillation signal and the signal that feeds the monitoring system, this coupling has been studied under irradiation in the conditions of CMS operating. (A.C.)

  16. Development of Auto-Seeding System Using Image Processing Technology in the Sapphire Crystal Growth Process via the Kyropoulos Method

    Directory of Open Access Journals (Sweden)

    Churl Min Kim

    2017-04-01

    Full Text Available The Kyropoulos (Ky and Czochralski (Cz methods of crystal growth are used for large-diameter single crystals. The seeding process in these methods must induce initial crystallization by initiating contact between the seed crystals and the surface of the melted material. In the Ky and Cz methods, the seeding process lays the foundation for ingot growth during the entire growth process. When any defect occurs in this process, it is likely to spread to the entire ingot. In this paper, a vision system was constructed for auto seeding and for observing the surface of the melt in the Ky method. An algorithm was developed to detect the time when the internal convection of the melt is stabilized by observing the shape of the spoke pattern on the melt material surface. Then, the vision system and algorithm were applied to the growth furnace, and the possibility of process automation was examined for sapphire growth. To confirm that the convection of the melt was stabilized, the position of the island (i.e., the center of a spoke pattern was detected using the vision system and image processing. When the observed coordinates for the center of the island were compared with the coordinates detected from the image processing algorithm, there was an average error of 1.87 mm (based on an image with 1024 × 768 pixels.

  17. Crystallization kinetics of bioactive glasses in the ZnO-Na2O-CaO-SiO2 system.

    Science.gov (United States)

    Malavasi, Gianluca; Lusvardi, Gigliola; Pedone, Alfonso; Menziani, Maria Cristina; Dappiaggi, Monica; Gualtieri, Alessandro; Menabue, Ledi

    2007-08-30

    The crystallization kinetics of Na(2)O.CaO.2SiO(2) (x = 0) and 0.68ZnO.Na(2)O.CaO.2SiO(2) (x = 0.68, where x is the ZnO stoichiometric coefficient in the glass formula) bioactive glasses have been studied using both nonisothermal and isothermal methods. The results obtained from isothermal XRPD analyses have showed that the first glass crystallizes into the isochemical Na(2)CaSi(2)O(6) phase, whereas the Na(2)ZnSiO(4) crystalline phase is obtained from the Zn-rich glass, in addition to Na(2)CaSi(2)O(6). The activation energy (Ea) for the crystallization of the Na(2)O.CaO.2SiO(2) glass is 193 +/- 10 and 203 +/- 5 kJ/mol from the isothermal in situ XRPD and nonisothermal DSC experiments, respectively. The Avrami exponent n determined from the isothermal method is 1 at low temperature (530 degrees C), and its value increases linearly with temperature increase up to 2 at 607 degrees C. For the crystallization of Na(2)CaSi(2)O(6) from the Zn-containing glass, higher values of both the crystallization temperature (667 and 661 degrees C) and Ea (223 +/- 10 and 211 +/- 5 kJ/mol) have been found from the isothermal and nonisothermal methods, respectively. The Na(2)ZnSiO(4) crystalline phase crystallizes at lower temperature with respect to Na(2)CaSi(2)O(6), and the Ea value is 266 +/- 20 and 245 +/- 15 kJ/mol from the isothermal and nonisothermal methods, respectively. The results of this work show that the addition of Zn favors the crystallization from the glass at lower temperature with respect to the Zn-free glass. In fact, it causes an increase of Ea for the Na diffusion process, determined using MD simulations, and consequently an overall increase of Ea for the crystallization process of Na(2)CaSi(2)O(6). Our results show good agreement between the Ea and n values obtained with the two different methods and confirm the reliability of the nonisothermal method applied to kinetic crystallization of glassy systems. This study allows the determination of the temperature

  18. Impact of growth temperature on the crystal habits, forms and structures of VO2 nanocrystals

    International Nuclear Information System (INIS)

    Loeffler, Stefan; Auer, Erwin; Lugstein, Alois; Bertagnolli, Emmerich; Weil, Matthias

    2011-01-01

    We investigated the impact of the process temperature on the habits, forms and crystal structure of VO 2 nanocrystals grown by a vapor-transport method on (0001) quartz substrates. Four distinct growth regimes were discerned: orthorhombic nanowires, sheets, hemispheres, and nanowires with a monoclinic structure. The nanostructures were characterized by scanning electron microscopy (SEM), X-ray diffraction (XRD), and transmission electron microscopy (TEM). I/V characterization of individual nanowires was enabled by Ti/Au contact formation via electron beam lithography and lift-off techniques. The expected metal-insulator transition (MIT) was found in monoclinic VO 2 nanowires. (orig.)

  19. Hydronium perchlorate-dibenzo-18-crown-6 (1/1): monoclinic polymorph

    Czech Academy of Sciences Publication Activity Database

    Pojarová, Michaela; Fejfarová, Karla; Makrlík, E.

    2010-01-01

    Roč. 66, Part 12 (2010), o3341-o3342 ISSN 1600-5368 Institutional research plan: CEZ:AV0Z10100521 Keywords : crystal structure * Jana2006 * polymorph Subject RIV: BM - Solid Matter Physics ; Magnetism Impact factor: 0.413, year: 2010

  20. Structural, mechanical, and electronic properties of monoclinic N{sub 2}H{sub 5}N{sub 3} under pressure

    Energy Technology Data Exchange (ETDEWEB)

    Qi-Jun, Liu; Fu-Sheng, Liu, E-mail: qijunliu@home.swjtu.edu.cn [School of Physical Science and Technology, Southwest Jiaotong University, Key Laboratory of Advanced Technologies of Materials, Ministry of Education of China, Chengdu (China); Bond and Band Engineering Group, Sichuan Provincial Key Laboratory (for Universities) of High Pressure Science and Technology, Southwest Jiaotong University, Chengdu (China); Zheng-Tang, Liu [State Key Laboratory of Solidification Processing, School of Materials Science and Engineering, Northwestern Polytechnical University, Xi' an, (China)

    2015-08-15

    Structural, elastic, mechanical, and electronic properties of monoclinic N{sub 2}H{sub 5}N{sub 3} at zero and high pressure have been investigated using the plane-wave ultrasoft pseudopotential method within the density-functional theory (DFT). The pressure dependences of structural parameters, elastic constants, mechanical properties, band gaps, and density of states of monoclinic N{sub 2}H{sub 5}N{sub 3} have been calculated and discussed. The obtained results show that monoclinic N{sub 2}H{sub 5}N{sub 3} is unstable at pressures exceeding the value 126.1 GPa. The ratio of B/G and the Cauchy’s pressure indicate that monoclinic N{sub 2}H{sub 5}N{sub 3} behaves in ductile nature with pressure ranging from 0 to 200 GPa. (author)

  1. Observation of reduced phase transition temperature in N-doped thermochromic film of monoclinic VO_2

    International Nuclear Information System (INIS)

    Wan, Meinan; Xiong, Mo; Li, Neng; Liu, Baoshun; Wang, Shuo; Ching, Wai-Yim; Zhao, Xiujian

    2017-01-01

    Highlights: • N-doped VO_2(M1) thin films have been synthesized by annealing in NH_3 atmosphere. • The phase purity, microstructure and optical property of VO_2 thin film can be regulated by NH_3 concentration. • First-principles calculations have been carried out to study the mechanism of N-doping on energy band structures of VO_2(M1). • The energy band gaps of VO_2(M1) are tuned by substitution N-doping or interstitial N-doping. - Abstract: Research on monoclinic (M1) phase of VO_2 has attracted a great of interest for smart coating applications due to its exceptional thermochromic property. Herein, we report the results using a novel approach to synthesize N-doped VO_2(M1) thin films with high purity by heat treatment in NH_3 atmosphere. The N dopant in the film can be regulated by varying NH_3 concentration during the annealing process. We find that the N atoms are located at the interstitial sites or substitute oxygen atoms, and the V-N bonds in the VO_2 thin films increase with NH_3 concentration. The metal to insulator transition (MIT) temperature (τ_c_,_h) of the VO_2 thin film is effectively reduced from 80.0 to 62.9 °C, while the solar modulation efficiency (ΔT_s_o_l) and the modulation efficiency at 2000 nm (ΔT_2_0_0_0_n_m) are 7.36% and 55.6% respectively. The band gap of N-doped VO_2 thin films related to MIT (E_g_1) is estimated to be as low as 0.18–0.25 eV whereas the band gap associated with the visible transparency (E_g_2) is about 1.50–1.58 eV. Based on the highly accurate first-principles calculations, the E_g_1 of VO_2 (M1) is reduced after substituted or interstitial N-doping, while the E_g_2 alters with the mode of N-doping, which is excellent agreement with experimental measurement.

  2. Reliability of conventional crystal field models in f-electron systems

    Energy Technology Data Exchange (ETDEWEB)

    Gajek, Z. [Polska Akademia Nauk, Wroclaw (Poland). Inst. Niskich Temperatur i Badan Strukturalnych

    1995-03-15

    Crystal field models commonly applied to explain the electronic properties of solid f-electron compounds are discussed from the point of view of their inherent limitations and the false conclusions they may lead to. Both phenomenological and ab initio approximate models are considered. The discussion is based on generalized perturbation model calculations of the crystal field parameters for europium, uranium, plutonium and neptunium ions in various crystals. The results reveal the inadequacy of various electrostatic approaches and the correctness of models based on renormalization terms. ((orig.))

  3. Active phase double crystal monochromator for JET (diagnostic system KS1)

    International Nuclear Information System (INIS)

    Andelfinger, C.; Fink, J.; Fussmann, G.; Krause, H.; Roehr, H.; Schilling, H.B.; Schumacher, U.; Becker, P.; Siegert, H.; Abel, P.; Keul, J.

    1984-03-01

    The determination of the impurity concentrations in JET plasmas by absolute radiation measurements in a wide spectral range can be done with a double crystal monochromator device in parallel mode, which is able to operate during all experimental phases of JET. The report describes the engineering design and tests for a double crystal monochromator that fulfills the conditions of parallel orientation of the two crystals during fast wavelength scan, of shielding against neutrons and gamma rays by its folded optical pathway and of sufficient spectral resolution for line profile measurements. (orig.)

  4. Synthesis and crystal structure analysis of uranyl triple acetates

    Energy Technology Data Exchange (ETDEWEB)

    Klepov, Vladislav V., E-mail: vladislavklepov@gmail.com [Institute for Energy and Climate Research (IEK-6), Forschungszentrum Jülich GmbH, 52428 Jülich (Germany); Department of Chemistry, Samara National Research University, 443086 Samara (Russian Federation); Serezhkina, Larisa B.; Serezhkin, Victor N. [Department of Chemistry, Samara National Research University, 443086 Samara (Russian Federation); Alekseev, Evgeny V., E-mail: e.alekseev@fz-juelich.de [Institute for Energy and Climate Research (IEK-6), Forschungszentrum Jülich GmbH, 52428 Jülich (Germany); Institut für Kristallographie, RWTH Aachen University, 52066 Aachen (Germany)

    2016-12-15

    Single crystals of triple acetates NaR[UO{sub 2}(CH{sub 3}COO){sub 3}]{sub 3}·6H{sub 2}O (R=Mg, Co, Ni, Zn), well-known for their use as reagents for sodium determination, were grown from aqueous solutions and their structural and spectroscopic properties were studied. Crystal structures of the mentioned phases are based upon (Na[UO{sub 2}(CH{sub 3}COO){sub 3}]{sub 3}){sup 2–} clusters and [R(H{sub 2}O){sub 6}]{sup 2+} aqua-complexes. The cooling of a single crystal of NaMg[UO{sub 2}(CH{sub 3}COO){sub 3}]{sub 3}·6H{sub 2}O from 300 to 100 K leads to a phase transition from trigonal to monoclinic crystal system. Intermolecular interactions between the structural units and their mutual packing were studied and compared from the point of view of the stereoatomic model of crystal structures based on Voronoi-Dirichlet tessellation. Using this method we compared the crystal structures of the triple acetates with Na[UO{sub 2}(CH{sub 3}COO){sub 3}] and [R(H{sub 2}O){sub 6}][UO{sub 2}(CH{sub 3}COO){sub 3}]{sub 2} and proposed reasons of triple acetates stability. Infrared and Raman spectra were collected and their bands were assigned. - Graphical abstract: Single crystals of uranium based triple acetates, analytical reagents for sodium determination, were synthesized and structurally, spectroscopically and topologically characterized. The structures were compared with the structures of compounds from preceding families [M(H{sub 2}O){sub 6})][UO{sub 2}(CH{sub 3}COO){sub 3}]{sub 2} (M = Mg, Co, Ni, Zn) and Na[UO{sub 2}(CH{sub 3}COO){sub 3}]. Analysis was performed with the method of molecular Voronoi-Dirichlet polyhedra to reveal a large contribution of the hydrogen bonds into intermolecular interactions which can be a reason of low solubility of studied complexes.

  5. Trapping crystal nucleation of cholesterol monohydrate

    DEFF Research Database (Denmark)

    Solomonov, I.; Weygand, M.J.; Kjær, K.

    2005-01-01

    Crystalline nucleation of cholesterol at the air-water interface has been studied via grazing incidence x-ray diffraction using synchrotron radiation. The various stages of cholesterol molecular assembly from monolayer to three bilayers incorporating interleaving hydrogen-bonded water layers......, at least initially, an intralayer cholesterol rearrangement in a single-crystal-to-single-crystal transition. The preferred nucleation of the monoclinic phase of cholesterol . H2O followed by transformation to the stable monohydrate phase may be associated with an energetically more stable cholesterol...... bilayer arrangement of the former and a more favorable hydrogen-bonding arrangement of the latter. The relevance of this nucleation process of cholesterol monohydrate to pathological crystallization of cholesterol from cell biomembranes is discussed....

  6. The Ag2Se-HgSe-GeSe2 system and crystal structures of the compounds

    International Nuclear Information System (INIS)

    Parasyuk, O.V.; Gulay, L.D.; Romanyuk, Ya.E.; Olekseyuk, I.D.; Piskach, L.V.

    2003-01-01

    The phase diagram of the quasi-ternary Ag 2 Se-HgSe-GeSe 2 system at 298 K was investigated using X-ray phase analysis and metallography. The formation of five intermediate quaternary phases β (Ag ∼7.12-∼6.32 Hg ∼0.44-∼0.82 GeSe 6 ), γ (Ag ∼6.08-∼4.00 Hg ∼0.96-∼2.00 GeSe 6 ), δ (Ag 3.4 Hg 2.3 GeSe 6 ), ε (Ag ∼2.24-∼2.00 Hg ∼2.88-∼3.00 GeSe 6 ) and ∼Ag 1.4 Hg 1.3 GeSe 6 was established. The crystal structure of the β-phase (for the Ag 6.504 Hg 0.912 GeSe 6 composition) was determined using X-ray single crystal diffraction. It crystallizes in a cubic structure (space group F4-bar 3m) with the lattice parameter a=1.09026(4) nm. The crystal structure of the δ-phase (Ag 3.4 Hg 2.3 GeSe 6 ) was determined using X-ray powder diffraction (space group F4-bar 3m, a=1.07767(8) nm). The crystal structure determination of the γ-phase (space group Pmn2 1 ) was performed for the compositions Ag 5.6 Hg 1.2 GeSe 6 , Ag 4.8 Hg 1.6 GeSe 6 and Ag 4 Hg 2 GeSe 6 using X-ray powder diffraction. The crystal structure of the LT-Hg 2 GeSe 4 compound (space group I4-bar , a=0.56786(2), c=1.12579(5) nm) was confirmed by powder diffraction also.

  7. Oral and transdermal drug delivery systems: role of lipid-based lyotropic liquid crystals.

    Science.gov (United States)

    Rajabalaya, Rajan; Musa, Muhammad Nuh; Kifli, Nurolaini; David, Sheba R

    2017-01-01

    Liquid crystal (LC) dosage forms, particularly those using lipid-based lyotropic LCs (LLCs), have generated considerable interest as potential drug delivery systems. LCs have the physical properties of liquids but retain some of the structural characteristics of crystalline solids. They are compatible with hydrophobic and hydrophilic compounds of many different classes and can protect even biologicals and nucleic acids from degradation. This review, focused on research conducted over the past 5 years, discusses the structural evaluation of LCs and their effects in drug formulations. The structural classification of LLCs into lamellar, hexagonal and micellar cubic phases is described. The structures of these phases are influenced by the addition of surfactants, which include a variety of nontoxic, biodegradable lipids; these also enhance drug solubility. LLC structure influences drug localization, particle size and viscosity, which, in turn, determine drug delivery properties. Through several specific examples, we describe the applications of LLCs in oral and topical drug formulations, the latter including transdermal and ocular delivery. In oral LLC formulations, micelle compositions and the resulting LLC structures can determine drug solubilization and stability as well as intestinal transport and absorption. Similarly, in topical LLC formulations, composition can influence whether the drug is retained in the skin or delivered transdermally. Owing to their enhancement of drug stability and promotion of controlled drug delivery, LLCs are becoming increasingly popular in pharmaceutical formulations.

  8. Tunable all-optical photonic crystal channel drop filter for DWDM systems

    Science.gov (United States)

    Habibiyan, H.; Ghafoori-Fard, H.; Rostami, A.

    2009-06-01

    In this paper we propose a tunable channel drop filter in a two-dimensional photonic crystal, based on coupled-cavity waveguides with alternating small and large defects and an electromagnetically induced transparency phenomenon. By utilizing this phenomenon a narrower linewidth is obtained and also the frequency of the dropped signal becomes tunable. Simulation results show that the proposed filter is suitable for dense wavelength-division multiplexing (DWDM) systems with 0.8 nm channel spacing. Using this novel component, two ultrasmall eight-channel double-sided and single-sided demultiplexers are introduced. The properties of these devices are investigated using the finite-difference time-domain method. For the single-sided device, transmission loss is 1.5 ± 0.5 dB, the cross-talk level between adjacent channels is better than -18 dB and the average 3 dB optical passband is 0.36 nm. Using planar silicon-on-insulator technology, the physical area for the single-sided component is 700 µm2 and for the double-sided component is 575 µm2. To the best of our knowledge, these are the smallest all-optical demultiplexers with this spectral resolution reported to date. Malfunction of the proposed device due to fabrication errors is modeled and its tunable characteristic is demonstrated.

  9. Rare azido-bridged manganese(II) systems: syntheses, crystal structures, and magnetic properties.

    Science.gov (United States)

    Ghosh, A K; Ghoshal, D; Zangrando, E; Ribas, J; Ray Chaudhuri, N

    2005-03-21

    Two new polymeric azido-bridged manganese complexes of formulas [Mn(N3)2 (bpee)]n (1) and {[Mn(N3)(dpyo)Cl(H2O)2](H2O)}n (2) [bpee, trans-1,2-bis(4-pyridyl)ethylene; dpyo, 4,4'-dipyridyl N,N'-dioxide] have been synthesized and characterized by single-crystal X-ray diffraction analysis and low-temperature magnetic study. Both the complexes 1 and 2 crystallize in the triclinic system, space group P1, with a = 8.877(3) A, b = 11.036(3) A, c = 11.584(4) A, alpha = 72.62(2) degrees, beta = 71.06(2) degrees, gamma = 87.98(3) degrees, and Z = 1 and a = 7.060(3) A, b = 10.345(3) A, c = 11.697(4) A, alpha = 106.86(2) degrees, beta = 113.33(2) degrees, gamma = 96.39(3) degrees, and Z = 2, respectively. Complex 1 exhibits a 2D structure of [-Mn(N3)2-]n chains, connected by bpee ligands, whose pyridine rings undergo pi-pi and C-H...pi interactions. This facilitates the rare arrangement of doubly bridged azide ligands with one end-on and two end-to-end (EO-EE-EE) sequence. Complex 2 is a neutral 1D polymer built up by [Mn(N3)(dpyo)Cl(H2O)2] units and lattice water molecules. The metals are connected by single EE azide ligands, which are arranged in a cis position to the Mn(II) center. The 1D zipped chains are linked by H-bonds involving lattice water molecules and show pi-pi stacking of dpyo pyridine rings to form a supramolecular 2D layered structure. The magnetic studies were performed in 2-300 K temperature range, and the data were fitted by considering an alternating chain of exchange interactions with S = 5/2 (considered as classical spin) with the spin Hamiltonians H = -Ji sigma(S(3i)S(3i+1) + S(3i+1)S(3i+2)) - J2 sigmaS(3i-1)S(3i) and H = -Ji sigmaS(2i)S(2i+1) - J2 sigmaS(2i+1)S(2i+2) for complexes 1 and 2, respectively. Complex 2 exhibits small antiferromagnetic coupling between the metal centers, whereas 1 exhibits a new case of topological ferromagnetism, which is very unusual.

  10. The evolution of Yellowstone's magmatic system over the past 630 kyr: Insights from the crystal record

    Science.gov (United States)

    Stelten, M. E.

    2017-12-01

    The Yellowstone Plateau volcanic field in northwestern Wyoming is one of the world's largest, active silicic volcanic centers, and has produced three caldera-forming "super eruptions" over the past 2.1 Myr. As a result, the petrologic evolution of Yellowstone's magmatic system has been the focus of numerous studies over the past 60 years. Early studies at Yellowstone focused on characterizing whole-rock chemical and isotopic variations observed in magmas erupted over Yellowstone's lifetime. While these have provided important insights into the source of Yellowstone magmas and the processes controlling their compositional evolution though time, whole-rock studies are limited in their ability to identify the mechanisms and timescales of rhyolite generation. In contrast, much of the recent work at Yellowstone has focused on applying micro-analytical techniques to characterize the age and composition of phenocrysts hosted in Yellowstone rhyolites. These studies have greatly advanced our understanding of the magmatic system at Yellowstone and have provided crucial new insights into the mechanisms and timescales of rhyolite generation. In particular, recent work has focused on applying micro-analytical techniques to study the age and origin of the [1] three caldera-forming eruptions that produced the Huckleberry Ridge, Mesa Falls, Lava Creek tuffs and [2] post-Lava Creek tuff intracaldera rhyolites that compose the Plateau Rhyolite. As a result, a wealth of crystal-chemical data now exists for rhyolites erupted throughout Yellowstone's 2.1 Myr history. These data provide a unique opportunity to create a detailed reconstruction of Yellowstone's magmatic system through time. In this contribution, I integrate available age, chemical, and isotopic data for phenocrysts hosted in Yellowstone rhyolites to construct a model for the evolution of Yellowstone's magmatic system from the caldera-forming eruption of the Lava Creek tuff at ca. 0.63 Ma to the present day. In particular

  11. Design and Development of a Robot-Based Automation System for Cryogenic Crystal Sample Mounting at the Advanced Photon Source

    International Nuclear Information System (INIS)

    Shu, D.; Preissner, C.; Nocher, D.; Han, Y.; Barraza, J.; Lee, P.; Lee, W.-K.; Cai, Z.; Ginell, S.; Alkire, R.; Lazarski, K.; Schuessler, R.; Joachimiak, A.

    2004-01-01

    X-ray crystallography is the primary method to determine the 3D structures of complex macromolecules at high resolution. In the years to come, the Advanced Photon Source (APS) and similar 3rd-generation synchrotron sources elsewhere will become the most powerful tools for studying atomic structures of biological molecules. One of the major bottlenecks in the x-ray data collection process is the constant need to change and realign the crystal sample. This is a very time- and manpower-consuming task. An automated sample mounting system will help to solve this bottleneck problem. We have developed a novel robot-based automation system for cryogenic crystal sample mounting at the APS. Design of the robot-based automation system, as well as its on-line test results at the Argonne Structural Biology Center (SBC) 19-BM experimental station, are presented in this paper

  12. Modification to an Auger Electron Spectroscopy system for measuring segregation in a bi-crystal

    International Nuclear Information System (INIS)

    Jafta, C J; Roos, W D; Terblans, J J

    2013-01-01

    It is reported that different crystal surface orientations yield different segregation fluxes. Although there were a few attempts to confirm these predictions experimentally, it is very difficult to compare data without making a few assumptions. Parameters like temperature measurement, crystal history and spectrometer variables are all adding to the complexity of directly comparing the segregation behaviour from one crystal to another. This investigation makes use of a Cu bi-crystal, modifications to the scanning control unit of the AES electron beam to eliminate the difference in experimental parameters and specialized written software to automate the data acquisition process. This makes direct comparison of segregation parameters on two different orientations possible. The paper describes the electron beam modifications, experimental setup and procedures, as well as the software developed to control the electron beam and automate data acquisition.

  13. Aging-driven decomposition in zolpidem hemitartrate hemihydrate and the single-crystal structure of its decomposition products.

    Science.gov (United States)

    Vega, Daniel R; Baggio, Ricardo; Roca, Mariana; Tombari, Dora

    2011-04-01

    The "aging-driven" decomposition of zolpidem hemitartrate hemihydrate (form A) has been followed by X-ray powder diffraction (XRPD), and the crystal and molecular structures of the decomposition products studied by single-crystal methods. The process is very similar to the "thermally driven" one, recently described in the literature for form E (Halasz and Dinnebier. 2010. J Pharm Sci 99(2): 871-874), resulting in a two-phase system: the neutral free base (common to both decomposition processes) and, in the present case, a novel zolpidem tartrate monohydrate, unique to the "aging-driven" decomposition. Our room-temperature single-crystal analysis gives for the free base comparable results as the high-temperature XRPD ones already reported by Halasz and Dinnebier: orthorhombic, Pcba, a = 9.6360(10) Å, b = 18.2690(5) Å, c = 18.4980(11) Å, and V = 3256.4(4) Å(3) . The unreported zolpidem tartrate monohydrate instead crystallizes in monoclinic P21 , which, for comparison purposes, we treated in the nonstandard setting P1121 with a = 20.7582(9) Å, b = 15.2331(5) Å, c = 7.2420(2) Å, γ = 90.826(2)°, and V = 2289.73(14) Å(3) . The structure presents two complete moieties in the asymmetric unit (z = 4, z' = 2). The different phases obtained in both decompositions are readily explained, considering the diverse genesis of both processes. Copyright © 2010 Wiley-Liss, Inc.

  14. Crystallization kinetics of BaO-Al2O3-SiO2 glasses

    Science.gov (United States)

    Bansal, Narottam P.; Hyatt, Mark J.

    1989-01-01

    Barium aluminosilicate glasses are being investigated as matrix materials in high-temperature ceramic composites for structural applications. Kinetics of crystallization of two refractory glass compositions in the barium aluminosilicate system were studied by differential thermal analysis (DTA), X-ray diffraction (XRD), and scanning electron microscopy (SEM). From variable heating rate DTA, the crystallization activation energies for glass compositions (wt percent) 10BaO-38Al2O3-51SiO2-1MoO3 (glass A) and 39BaO-25Al2O3-35SiO2-1MoO3 (glass B) were determined to be 553 and 558 kJ/mol, respectively. On thermal treatment, the crystalline phases in glasses A and B were identified as mullite (3Al2O3-2SiO2) and hexacelsian (BaO-Al2O3-2SiO2), respectively. Hexacelsian is a high-temperature polymorph which is metastable below 1590 C. It undergoes structural transformation into the orthorhombic form at approximately 300 C accompanied by a large volume change which is undesirable for structural applications. A process needs to be developed where stable monoclinic celsian, rather than hexacelsian, precipitates out as the crystal phase in glass B.

  15. Crystal structure determination and thermal behavior upon melting of p-synephrine

    Energy Technology Data Exchange (ETDEWEB)

    Rosa, Frédéric [Unité de Technologies Chimiques et Biologiques pour la Santé, U1022 INSERM, UMR8258 CNRS, Faculté des Sciences Pharmaceutiques et Biologiques, Université Paris Descartes, Sorbonne Paris Cité, 4 Avenue de l' Observatoire, 75006 Paris (France); Négrier, Philippe [Laboratoire Ondes et Matière d' Aquitaine, Université de Bordeaux, UMR CNRS 5798, 351 cours de la Libération, 33 405 Talence Cedex (France); Corvis, Yohann [Unité de Technologies Chimiques et Biologiques pour la Santé, U1022 INSERM, UMR8258 CNRS, Faculté des Sciences Pharmaceutiques et Biologiques, Université Paris Descartes, Sorbonne Paris Cité, 4 Avenue de l' Observatoire, 75006 Paris (France); Espeau, Philippe, E-mail: philippe.espeau@parisdescartes.fr [Unité de Technologies Chimiques et Biologiques pour la Santé, U1022 INSERM, UMR8258 CNRS, Faculté des Sciences Pharmaceutiques et Biologiques, Université Paris Descartes, Sorbonne Paris Cité, 4 Avenue de l' Observatoire, 75006 Paris (France)

    2016-05-20

    Highlights: • The refinement of the crystal structure is achieved from X-ray powder diffraction. • P-Synephrine is revealed to be a racemic compound. • Degradation during melting can be bypassed using high DSC scan rates. • The temperature and enthalpy of melting are then proposed for this compound. - Abstract: The crystal structure of p-synephrine was solved from a high-resolution X-ray powder diffraction pattern optimized by energy-minimization calculations using the Dreiding force field. The title compound crystallizes in a monoclinic system (space group P2{sub 1}/c, Z = 4, with a = 8.8504(11) Å, b = 12.1166(15) Å, c = 9.7820(11) Å, β = 122.551(2)°, V = 884.21(19) Å{sup 3} and d = 1.256 g cm{sup −3}). Since p-synephrine degrades upon melting, its melting data were determined from DSC experiments carried out as a function of the heating rate. This method allowed determining a melting temperature and enthalpy equal to 199.8 ± 1.3 °C and 57 ± 3 kJ mol{sup −1}, respectively.

  16. Spectral intensities in cubic systems. II. The MoCl63- system in cubic elpasolite crystals

    International Nuclear Information System (INIS)

    Acevedo, R.; Meruane, T.; Poblete, V.

    1998-01-01

    The visible and near infrared luminescence spectra of MoCl 6 3- in Cs 2 NaMCl 6 (M=Sc, Y, In) and MoBr 6 3- in Cs 2 NaYBr 6 have been reported between 15000 cm -1 and 3000 cm -1 at liquid helium temperatures. It has been observed that each electronic transition shows an extensive and rich vibronic structure, which can be analysed to yield the vibrational frequencies of the MoX 6 3- ion in each electronic state. A through analysis of the spectra for these systems, show that the vibrational frequencies associated with each of the electronic transition is almost identical. This is an evidence of a weak or rather negligible Jahn-Teller distortions. The spectra though are strongly influenced by resonant interactions among the MoX 6 3- ion and the internal and lattice modes of the host lattices and there is also a noticeable variation of the relative vibronic distributions of parity forbidden transitions assisted by the odd parity normal modes of vibrations. This present work deals with the most likely intensity mechanisms and a strategy is put forward to carry out explicit calculations for both, the electronic and vibrational factors of transitions of the kind Γ 1 ↔ Γ 2 + v k for k=3, 4, and 6. Extension of this work to include the ion-phonon interaction is currently in progress in our laboratory. (Author)

  17. Unidirectional Wave Propagation in Low-Symmetric Colloidal Photonic-Crystal Heterostructures

    Directory of Open Access Journals (Sweden)

    Vassilios Yannopapas

    2015-03-01

    Full Text Available We show theoretically that photonic crystals consisting of colloidal spheres exhibit unidirectional wave propagation and one-way frequency band gaps without breaking time-reversal symmetry via, e.g., the application of an external magnetic field or the use of nonlinear materials. Namely, photonic crystals with low symmetry such as the monoclinic crystal type considered here as well as with unit cells formed by the heterostructure of different photonic crystals show significant unidirectional electromagnetic response. In particular, we show that the use of scatterers with low refractive-index contrast favors the formation of unidirectional frequency gaps which is the optimal route for achieving unidirectional wave propagation.

  18. Unidirectional Wave Propagation in Low-Symmetric Colloidal Photonic-Crystal Heterostructures.

    Science.gov (United States)

    Yannopapas, Vassilios

    2015-03-19

    We show theoretically that photonic crystals consisting of colloidal spheres exhibit unidirectional wave propagation and one-way frequency band gaps without breaking time-reversal symmetry via, e.g., the application of an external magnetic field or the use of nonlinear materials. Namely, photonic crystals with low symmetry such as the monoclinic crystal type considered here as well as with unit cells formed by the heterostructure of different photonic crystals show significant unidirectional electromagnetic response. In particular, we show that the use of scatterers with low refractive-index contrast favors the formation of unidirectional frequency gaps which is the optimal route for achieving unidirectional wave propagation.

  19. A second monoclinic polymorph of ethylenediammonium bis(hydrogen squarate monohydrate

    Directory of Open Access Journals (Sweden)

    Louiza Zenkhri

    2011-05-01

    Full Text Available The title compound, C2H10N22+·2HC4O4−·H2O, a new polymorph of ethylenediammonium bis(hydrogen squarate monohydrate, was synthesized by slow evaporation of an acid solution. The asymetric unit contains two hydrogen squarate anions, two half-molecules of protonated ethylenediamine arranged around a twofold axis and one water molecule. In the crystal, N—H...O and O—H...O hydrogen bonds between the hydrogen squarate anions, protonated N atoms from the amine group and water molecules lead to a three-dimensional framework. In particular, the cohesion between the squarate groups is ensured by very short intermolecular hydrogen bonds bonds. The title compound crystallized together with the previously reported polymorph [Mathew et al. (2002. J. Mol. Struct. 641, 263–279].

  20. Protein Crystal Growth

    Science.gov (United States)

    2003-01-01

    In order to rapidly and efficiently grow crystals, tools were needed to automatically identify and analyze the growing process of protein crystals. To meet this need, Diversified Scientific, Inc. (DSI), with the support of a Small Business Innovation Research (SBIR) contract from NASA s Marshall Space Flight Center, developed CrystalScore(trademark), the first automated image acquisition, analysis, and archiving system designed specifically for the macromolecular crystal growing community. It offers automated hardware control, image and data archiving, image processing, a searchable database, and surface plotting of experimental data. CrystalScore is currently being used by numerous pharmaceutical companies and academic and nonprofit research centers. DSI, located in Birmingham, Alabama, was awarded the patent Method for acquiring, storing, and analyzing crystal images on March 4, 2003. Another DSI product made possible by Marshall SBIR funding is VaporPro(trademark), a unique, comprehensive system that allows for the automated control of vapor diffusion for crystallization experiments.

  1. The crystal structures of jaguéite, Cu2Pd3Se4, and chrisstanleyite, Ag2Pd3Se4

    DEFF Research Database (Denmark)

    Topa, Dan; Makovicky, Emil; Balic Zunic, Tonci

    2006-01-01

    equipped with a CCD area-detector. The crystal structure of chrisstanleyite, ideally Ag2Pd3Se4, monoclinic a 5.676(2), b 10.342(4), c 6.341(2) Å, ß 114.996(4)º, space group P21/c, has been solved by direct methods and refi ned to an R1 index of 8.3% for 1203 unique refl ections measured with MoK X......The crystal structure of jaguéite, ideally Cu2Pd3Se4, monoclinic, a 5.672(5), b 9.909(9), c 6.264(6) Å, ß 115.40(2)º, space group P21/c, has been solved by direct methods and refi ned to an R1 index of 5.52% for 956 unique refl ections measured with MoK X-radiation on a P-4 Bruker diffractometer......(Ag)-Pd2 system of metal-metal bonds, help to stabilize the open-work structure composed of PdSe4 squares....

  2. Crystallization study of amorphous system Fe[sub 84-x]W[sub x]B[sub 16] (x = 3; 5)

    Energy Technology Data Exchange (ETDEWEB)

    Novakova, A.A.; Sidorova, G.V.; Kiseleva, T.Yu.; Szasz, A. (Dept. of Physics, State Univ., Moscow (Russia) Inst. of Metallurgy, Academy of Science, Moscow (Russia) Eoetvoes Univ., Budapest (Hungary))

    1992-10-01

    A complex study of the crystallization process of the amorphous system was carried out by Moessbauer spectroscopy, X-ray diffraction and DTA. Alloy samples crystallized at 600deg C contain the following phases: [alpha]-Fe, Fe[sub 3]B and solid solution (Fe, W)[sub 3]B. (orig.).

  3. Monoclinic α-Bi2O3 photocatalyst for efficient removal of gaseous NO and HCHO under visible light irradiation

    International Nuclear Information System (INIS)

    Ai Zhihui; Huang Yu; Lee Shuncheng; Zhang Lizhi

    2011-01-01

    Research highlights: → We got the monoclinic α-Bi 2 O 3 powders after the calcinations of the plate-like (BiO) 2 CO 3 precursors at 500 deg. C for 4 h. → The synthetic α-Bi 2 O 3 showed high visible light photocatalytic activity for removal of NO and HCHO. - Abstract: The investigation was focused on the visible-light-driven photocatalytic removal of gaseous NO and HCHO at typical indoor air concentration over synthetic α-Bi 2 O 3 . Monoclinic α-Bi 2 O 3 was synthesized via calcination of hydrothermally prepared (BiO) 2 CO 3 precursor at 500 deg. C for 4 h. The synthetic α-Bi 2 O 3 samples were systematically characterized by XRD, SEM, FT-IR, and UV-vis diffuse reflectance spectra (DRS). The optical band gap energy of the resulting α-Bi 2 O 3 was estimated to be 2.72 eV from the UV-vis absorption spectra. Comparing with the commercial Bi 2 O 3 counterpart, the fabricated α-Bi 2 O 3 showed superior visible-light-induced photocatalytic activity on degradation of nitrogen monoxide (NO) and formaldehyde (HCHO) at typical indoor air concentration. No obvious deactivation of synthetic α-Bi 2 O 3 was observed during the prolonged photocatalytic reaction. This work suggests that the synthesized monoclinic α-Bi 2 O 3 with suitable band gap and high activity is promising photocatalyst for indoor air purification.

  4. Synthesis and characterization of monoclinic KGd(WO4)2 particles for non-cubic transparent ceramics

    Science.gov (United States)

    Thangaraju, D.; Durairajan, A.; Balaji, D.; Moorthy Babu, S.

    2013-02-01

    Monoclinic KGd(WO4)2 (KGW) particles were synthesized using polymeric metal complex sol-gel synthesis method. The derived particles were made as colloidal suspension form for better rotation of particles to have optimum response for applied magnetic field. The KGW fine particle suspension was prepared using electrostatic repulsion by electrolyte polymer. Prepared suspension was kept at 2 T and particles were settled using electrophoretic sedimentation using pH adjustment. The derived sediment was dried at 100 °C and the properties were characterized using XRD.

  5. Dielectric function and double absorption onset of monoclinic Cu2SnS3

    DEFF Research Database (Denmark)

    Crovetto, Andrea; Chen, Rongzhen; Ettlinger, Rebecca Bolt

    2016-01-01

    In this work, we determine experimentally the dielectric function of monoclinic Cu2SnS3 (CTS) by spectroscopic ellipsometry from 0.7 to 5.9 eV. An experimental approach is proposed to overcome the challenges of extracting the dielectric function of Cu2SnS3 when grown on a glass/Mo substrate...... secondary phases, is not needed to explain such an absorption spectrum. Finally, we show that the absorption coefficient of CTS is particularly large in the near-band gap spectral region when compared to similar photovoltaic materials....

  6. Crystallization in Pd40Ni40P20 glass

    DEFF Research Database (Denmark)

    Jiang, Jianzhong; Saksl, K.; Nishiyama, N.

    2002-01-01

    Phase segregation and the effect of pressure on crystallization of bulk and ribbon Pd40Ni40P20 glasses have been studied by means of differential scanning calorimetry (DSC) and x-ray diffraction. The DSC measurements show only one glass transition event in the samples annealed at different...... temperatures in the supercooled liquid region. Phase analyses reveal at least five crystalline phases crystallized from the glass: monoclinic; body-centered tetragonal; orthorhombic; Ni2Pd2P and fcc-(Ni,Pd) solid solution phases. In the pressure range from 0 to 4.2 GPa, the crystallization temperature...... increases with pressure having a slope of 11 K/GPa. The eutectic crystallization reaction mode and crystalline phases formed are unchanged in the pressure range used. The enhancement of the crystallization temperature with increasing pressure in the glass can be explained by the suppression of atomic...

  7. The natural weathering of staurolite: crystal-surface textures, relative stability, and the rate-determining step

    Science.gov (United States)

    Michael A. Velbel; Charles L. Basso; Michael J. Zieg

    1996-01-01

    Mineral surface-textures on naturally weathered crystals of staurolite [monoclinic, pseudo-orthorhombic; Fe4Al18Si8O46(OH)2] indicate that staurolite weathering is generally interface-limited. Etch pits on naturally weathered staurolites are disk-shaped,...

  8. Development of high quality large laser crystals for a CPA laser system

    International Nuclear Information System (INIS)

    Sugiyama, Akira; Fukuyama, Hiroyasu; Nagai, Shiro; Katsurayama, Masamichi; Anzai, Yutaka

    2000-01-01

    Uniform doped concentration along growth direction of Nd 3+ :YAG crystal with 110 mm length was successfully grown by the Czochralski furnace with a double crucible. The fluctuation of doped concentration was less than 4%, nearly 1/4 of the Nd 3+ :YAG crystal grown by a conventional method. We also demonstrated direct bonding without the use of adhesive materials on Ti:sapphire laser crystals with a bonding surface dimension of 12 mm x 6 mm. The bonding surfaces were treated with chemical processes to clean up and to create a hydrophilic layer for hydrogen bonding in an atmospheric furnace. Successive heat treatment in a vacuum furnace transformed the hydrogen bonding into the direct bonding. From the observation by a transmission electron microscope (Hitachi: HF-2000), atomic level bonding was succeeded in the bonding surface. The performance of the bonded crystal was also tested by laser oscillation with a second harmonics of Q-switched Nd 3+ :YAG at a 20 Hz repetition rate. In comparison with a normal laser crystal, there were no difference in output power or spatial profile in an input condition of 30 mJ. The optical damaged threshold on the bonding surface was estimated over 660 MW/cm 2 . (author)

  9. Development and evaluation of a LOR-based image reconstruction with 3D system response modeling for a PET insert with dual-layer offset crystal design

    International Nuclear Information System (INIS)

    Zhang, Xuezhu; Thiessen, Jonathan D; Goertzen, Andrew L; Stortz, Greg; Sossi, Vesna; Thompson, Christopher J; Retière, Fabrice; Kozlowski, Piotr

    2013-01-01

    In this study we present a method of 3D system response calculation for analytical computer simulation and statistical image reconstruction for a magnetic resonance imaging (MRI) compatible positron emission tomography (PET) insert system that uses a dual-layer offset (DLO) crystal design. The general analytical system response functions (SRFs) for detector geometric and inter-crystal penetration of coincident crystal pairs are derived first. We implemented a 3D ray-tracing algorithm with 4π sampling for calculating the SRFs of coincident pairs of individual DLO crystals. The determination of which detector blocks are intersected by a gamma ray is made by calculating the intersection of the ray with virtual cylinders with radii just inside the inner surface and just outside the outer-edge of each crystal layer of the detector ring. For efficient ray-tracing computation, the detector block and ray to be traced are then rotated so that the crystals are aligned along the X-axis, facilitating calculation of ray/crystal boundary intersection points. This algorithm can be applied to any system geometry using either single-layer (SL) or multi-layer array design with or without offset crystals. For effective data organization, a direct lines of response (LOR)-based indexed histogram-mode method is also presented in this work. SRF calculation is performed on-the-fly in both forward and back projection procedures during each iteration of image reconstruction, with acceleration through use of eight-fold geometric symmetry and multi-threaded parallel computation. To validate the proposed methods, we performed a series of analytical and Monte Carlo computer simulations for different system geometry and detector designs. The full-width-at-half-maximum of the numerical SRFs in both radial and tangential directions are calculated and compared for various system designs. By inspecting the sinograms obtained for different detector geometries, it can be seen that the DLO crystal

  10. Syntheses, spectroscopic characterization, crystal structure and natural rubber vulcanization activity of new disulfides derived from sulfonyldithiocarbimates

    Science.gov (United States)

    Alves, Leandro de Carvalho; Rubinger, Mayura Marques Magalhães; Tavares, Eder do Couto; Janczak, Jan; Pacheco, Elen Beatriz Acordi Vasques; Visconte, Leila Lea Yuan; Oliveira, Marcelo Ribeiro Leite

    2013-09-01

    The compounds (Bu4N)2[(4-RC6H4SO2NCS2)2] [Bu4N = tetrabutylammonium cation; R = H (1), F (2), Cl (3) and Br (4)] and (Ph4P)2[(4-RC6H4SO2NCS2)2]ṡH2O [Ph4P = tetraphenylphosphonium cation and R = I (5)] were synthesized by the reaction of the potassium dithiocarbimates (4-RC6H4SO2NCS2K2ṡ2H2O) with I2 and Bu4NBr or Ph4PCl. The IR data were consistent with the formation of the dithiocarbimatodisulfides anions. The NMR spectra showed the expected signals for the cations and anions in a 2:1 proportion. The structures of compounds 1-5 were determined by the single crystal X-ray diffraction. The compounds 2, 3 and 4 are isostructural and crystallise in the centrosymmetric space group C2/c of the monoclinic system. Compound 1 crystallises in the monoclinic system in the space group of P21/n and the compound 5 crystallises in the centrosymmetric space group P-1 of the triclinic system. The complex anions of compounds 2, 3 and 4 exhibit similar conformations having twofold symmetry, while in 1 and 5 the anions exhibit C1 symmetry. The activity of the new compounds in the vulcanization of the natural rubber was evaluated and compared to the commercial accelerators ZDMC, TBBS and TMTD. These studies confirm that the sulfonyldithiocarbimato disulfides anions are new vulcanization accelerators, being slower than the commercial accelerators, but producing a greater degree of crosslinking, and scorch time values compatible with good processing safety for industrial applications. The mechanical properties, stress and tear resistances were determined and compared to those obtained with the commercial accelerators.

  11. Rare-Earth Tantalates and Niobates Single Crystals: Promising Scintillators and Laser Materials

    Directory of Open Access Journals (Sweden)

    Renqin Dou

    2018-01-01

    Full Text Available Rare-earth tantalates, with high density and monoclinic structure, and niobates with monoclinic structure have been paid great attention as potential optical materials. In the last decade, we focused on the crystal growth technology of rare-earth tantalates and niobates and studied their luminescence and physical properties. A series of rare-earth tantalates and niobates crystals have been grown by the Czochralski method successfully. In this work, we summarize the research results on the crystal growth, scintillation, and laser properties of them, including the absorption and emission spectra, spectral parameters, energy levels structure, and so on. Most of the tantalates and niobates exhibit excellent luminescent properties, rich physical properties, and good chemical stability, indicating that they are potential outstanding scintillators and laser materials.

  12. HOLOGRAPHIC GRATING RECORDING IN “LYOTROPIC LIQUID CRYSTAL – VIOLOGEN” SYSTEM

    Directory of Open Access Journals (Sweden)

    Hanna Bordyuh

    2013-12-01

    Full Text Available This work presents the results of nonlinear optical experiment run on the samples of lyotropic liquid crystal (LLC with viologen admixtures. During the experiment we obtained dynamic grating recording on bilayered LLC-viologen samples and determined main characteristics of recoded gratings. It was found out that the recording takes place in a thin near-cathode coloured viologen layer. The analysis of kinetics of thermal gratings erasing showed that contribution of a thermal nonlinearity into general diffraction efficiency is negligible small. The last fact is connected with a separation of LLC-viologen samples under the action of an electric field and heat sink into the liquid crystal layer

  13. Modeling of a Turbofan Engine with Ice Crystal Ingestion in the NASA Propulsion System Laboratory

    Science.gov (United States)

    Veres, Joseph P.; Jorgenson, Philip C. E.; Jones, Scott M.; Nili, Samaun

    2017-01-01

    The main focus of this study is to apply a computational tool for the flow analysis of the turbine engine that has been tested with ice crystal ingestion in the Propulsion Systems Laboratory (PSL) at NASA Glenn Research Center. The PSL has been used to test a highly instrumented Honeywell ALF502R-5A (LF11) turbofan engine at simulated altitude operating conditions. Test data analysis with an engine cycle code and a compressor flow code was conducted to determine the values of key icing parameters, that can indicate the risk of ice accretion, which can lead to engine rollback (un-commanded loss of engine thrust). The full engine aerothermodynamic performance was modeled with the Honeywell Customer Deck specifically created for the ALF502R-5A engine. The mean-line compressor flow analysis code, which includes a code that models the state of the ice crystal, was used to model the air flow through the fan-core and low pressure compressor. The results of the compressor flow analyses included calculations of the ice-water flow rate to air flow rate ratio (IWAR), the local static wet bulb temperature, and the particle melt ratio throughout the flow field. It was found that the assumed particle size had a large effect on the particle melt ratio, and on the local wet bulb temperature. In this study the particle size was varied parametrically to produce a non-zero calculated melt ratio in the exit guide vane (EGV) region of the low pressure compressor (LPC) for the data points that experienced a growth of blockage there, and a subsequent engine called rollback (CRB). At data points where the engine experienced a CRB having the lowest wet bulb temperature of 492 degrees Rankine at the EGV trailing edge, the smallest particle size that produced a non-zero melt ratio (between 3 percent - 4 percent) was on the order of 1 micron. This value of melt ratio was utilized as the target for all other subsequent data points analyzed, while the particle size was varied from 1 micron - 9

  14. Low temperature and high pressure crystals of room temperature ionic liquid: N, N-diethyl-N-methyl-N-(2-methoxyethyl) ammonium tetrafluoroborate

    International Nuclear Information System (INIS)

    Abe, Hiroshi; Imai, Yusuke; Takekiyo, Takahiro; Yoshimura, Yukihiro; Hamaya, Nozomu

    2014-01-01

    Crystals of room temperature ionic liquid (RTIL) are obtained separately at low temperature or under high pressure. The RTIL is N, N-diethyl-N-methyl-N-(2-methoxyethyl) ammonium tetrafluoroborate, [DEME][BF 4 ]. At ambient pressure, low-temperature (LT) crystals appeared on slow cooling. By simultaneous X-ray diffraction and differential scanning calorimetry (DSC) measurements, metastable monoclinic and stable orthorhombic phases coexist in pure [DEME][BF 4 ]. Furthermore, the DSC thermal trace indicates that the metastable monoclinic phase was stabilized by adding water. In contrast, on compression process up to 7.6 GPa, crystallization is completely suppressed even upon slow compression. Direct observations using optical microscopy also support no crystal domain growth on compression process. High-pressure (HP) crystals at room temperature were seen only on decompression process, where two different kinds of crystals appeared subsequently. By crystal structure analysis, the LT crystal structures have no relation with the HP ones. Moreover, both metastable monoclinic phase at low temperature and higher pressure crystal has a folding molecular conformation and anti-parallel pairing of the [DEME] cation as the instability factors

  15. Order parameters for symmetry-breaking structural transitions: The tetragonal-monoclinic transition in ZrO2

    Science.gov (United States)

    Thomas, John C.; Van der Ven, Anton

    2017-10-01

    Group/subgroup structural phase transitions are exploited in a wide variety of technologies, including those that rely on shape-memory behavior and on transformation toughening. Here, we introduce an approach to identify symmetry-adapted strain and shuffle order parameters for any group/subgroup structural transition between a high-symmetry parent phase and its symmetrically equivalent low-symmetry product phases. We show that symmetry-adapted atomic shuffle order parameters can be determined by the diagonalization of an orbital covariance matrix, formed by taking the covariance among the atomic displacement vectors of all symmetrically equivalent product phase variants. We use this approach to analyze the technologically important tetragonal to monoclinic structural phase transformation of ZrO2. We explore the energy landscapes, as calculated with density functional theory, along distinct paths that connect m ZrO2 to t ZrO2 and to other m ZrO2 variants. The calculations indicate favorable pairs of variants and reveal intermediate structures likely to exist at coherent twin boundaries and having relatively low deformation energy. We identify crystallographic features of the monoclinic ZrO2 variant that make it very sensitive to shape changing strains.

  16. Determination of Stress Coefficient Terms in Cracked Solids for Monoclinic Materials with Plane Symmetry at x3 = 0

    Science.gov (United States)

    Yuan, F. G.

    1998-01-01

    Determination of all the coefficients in the crack tip field expansion for monoclinic materials under two-dimensional deformation is presented in this report. For monoclinic materials with a plane of material symmetry at x(sub 3) = 0, the in-plane deformation is decoupled from the anti-plane deformation. In the case of in-plane deformation, utilizing conservation laws of elasticity and Betti's reciprocal theorem, together with selected auxiliary fields, T-stress and third-order stress coefficients near the crack tip are evaluated first from path-independent line integrals. To determine the T-stress terms using the J-integral and Betti's reciprocal work theorem, auxiliary fields under a concentrated force and moment acting at the crack tip are used respectively. Through the use of Stroh formalism in anisotropic elasticity, analytical expressions for all the coefficients including the stress intensity factors are derived in a compact form that has surprisingly simple structure in terms of the Barnett-Lothe tensors, L. The solution forms for degenerated materials, orthotropic, and isotropic materials are presented.

  17. Band-to-band transitions, selection rules, effective mass, and excitonic contributions in monoclinic β -Ga2O3

    Science.gov (United States)

    Mock, Alyssa; Korlacki, Rafał; Briley, Chad; Darakchieva, Vanya; Monemar, Bo; Kumagai, Yoshinao; Goto, Ken; Higashiwaki, Masataka; Schubert, Mathias

    2017-12-01

    We employ an eigenpolarization model including the description of direction dependent excitonic effects for rendering critical point structures within the dielectric function tensor of monoclinic β -Ga2O3 yielding a comprehensive analysis of generalized ellipsometry data obtained from 0.75-9 eV. The eigenpolarization model permits complete description of the dielectric response. We obtain, for single-electron and excitonic band-to-band transitions, anisotropic critical point model parameters including their polarization vectors within the monoclinic lattice. We compare our experimental analysis with results from density functional theory calculations performed using the Gaussian-attenuation-Perdew-Burke-Ernzerhof hybrid density functional. We present and discuss the order of the fundamental direct band-to-band transitions and their polarization selection rules, the electron and hole effective mass parameters for the three lowest band-to-band transitions, and their excitonic contributions. We find that the effective masses for holes are highly anisotropic and correlate with the selection rules for the fundamental band-to-band transitions. The observed transitions are polarized close to the direction of the lowest hole effective mass for the valence band participating in the transition.

  18. Nanoscale monoclinic domains in epitaxial SrRuO3 thin films deposited by pulsed laser deposition

    Science.gov (United States)

    Ghica, C.; Negrea, R. F.; Nistor, L. C.; Chirila, C. F.; Pintilie, L.

    2014-07-01

    In this paper, we analyze the structural distortions observed by transmission electron microscopy in thin epitaxial SrRuO3 layers used as bottom electrodes in multiferroic coatings onto SrTiO3 substrates for future multiferroic devices. Regardless of the nature and architecture of the multilayer oxides deposited on the top of the SrRuO3 thin films, selected area electron diffraction patterns systematically revealed the presence of faint diffraction spots appearing in forbidden positions for the SrRuO3 orthorhombic structure. High-resolution transmission electron microscopy (HRTEM) combined with Geometric Phase Analysis (GPA) evidenced the origin of these forbidden diffraction spots in the presence of structurally disordered nanometric domains in the SrRuO3 bottom layers, resulting from a strain-driven phase transformation. The local high compressive strain (-4% ÷ -5%) measured by GPA in the HRTEM images induces a local orthorhombic to monoclinic phase transition by a cooperative rotation of the RuO6 octahedra. A further confirmation of the origin of the forbidden diffraction spots comes from the simulated diffraction patterns obtained from a monoclinic disordered SrRuO3 structure.

  19. Growth, spectral, thermal, laser damage threshold, microhardness, dielectric, linear and nonlinear optical properties of an organic single crystal: L-phenylalanine DL-mandelic acid

    Energy Technology Data Exchange (ETDEWEB)

    Jayaprakash, P. [PG & Research Department of Physics, Arignar Anna Govt. Arts College, Cheyyar 604 407, Tamil Nadu (India); Peer Mohamed, M. [PG & Research Department of Physics, Arignar Anna Govt. Arts College, Cheyyar 604 407, Tamil Nadu (India); Department of Physics, C. Abdul Hakeem College, Melvisharam 632 509, Tamil Nadu (India); Krishnan, P. [Department of Physics, St. Joseph’s College of Engineering, Chennai 600 119, Tamil Nadu (India); Nageshwari, M.; Mani, G. [PG & Research Department of Physics, Arignar Anna Govt. Arts College, Cheyyar 604 407, Tamil Nadu (India); Lydia Caroline, M., E-mail: lydiacaroline2006@yahoo.co.in [PG & Research Department of Physics, Arignar Anna Govt. Arts College, Cheyyar 604 407, Tamil Nadu (India)

    2016-12-15

    Single crystals of L-phenylalanine dl-mandelic acid [C{sub 9}H{sub 11}NO{sub 2}. C{sub 8}H{sub 8}O{sub 3}], have been grown by the slow evaporation technique at room temperature using aqueous solution. The single crystal XRD study confirms monoclinic system for the grown crystal. The functional groups present in the grown crystal have been identified by FTIR and FT-Raman analyses. The optical absorption studies show that the crystal is transparent in the visible region with a lower cut-off wavelength of 257 nm and the optical band gap energy E{sub g} is determined to be 4.62 eV. The Kurtz powder second harmonic generation was confirmed using Nd:YAG laser with fundamental wavelength of 1064 nm. Further, the thermal studies confirmed no weight loss up to 150°C for the as-grown crystal. The photoluminescence spectrum exhibited three peaks (414 nm, 519 nm, 568 nm) due to the donation of protons from carboxylic acid to amino group. Laser damage threshold value was found to be 4.98 GW/cm{sup 2}. The Vickers microhardness test was carried out on the grown crystals and there by Vickers hardness number (H{sub v}), work hardening coefficient (n), yield strength (σ{sub y}), stiffness constant C{sub 11} were evaluated. The dielectric behavior of the crystal has been determined in the frequency range 50 Hz–5 MHz at various temperatures.

  20. Bulk single crystal ternary substrates for a thermophotovoltaic energy conversion system

    Science.gov (United States)

    Charache, Greg W.; Baldasaro, Paul F.; Nichols, Greg J.

    1998-01-01

    A thermophotovoltaic energy conversion device and a method for making the device. The device includes a substrate formed from a bulk single crystal material having a bandgap (E.sub.g) of 0.4 eVternary or quaternary III-V semiconductor active layers.

  1. Functional organic materials based on polymerized liquid-crystal monomers: supramolecular hydrogen-bonded systems

    NARCIS (Netherlands)

    Broer, D.J.; Bastiaansen, C.W.M.; Debije, M.G.; Schenning, A.P.H.J.

    2012-01-01

    Functional organic materials are of great interest for a variety of applications. To obtain precise functional properties, well-defined hierarchically ordered supramolecular materials are crucial. The self-assembly of liquid crystals has proven to be an extremely useful tool in the development of

  2. A simple method of evaluating non-isothermal crystallization kinetics in multicomponent polymer systems

    Czech Academy of Sciences Publication Activity Database

    Kratochvíl, Jaroslav; Kelnar, Ivan

    2015-01-01

    Roč. 47, October (2015), s. 79-86 ISSN 0142-9418 R&D Projects: GA ČR(CZ) GA13-15255S Institutional support: RVO:61389013 Keywords : non-isothermal crystallization kinetics * cumulative curves * inflection point Subject RIV: JI - Composite Materials Impact factor: 2.350, year: 2015

  3. Mathematical modeling and fuzzy availability analysis for serial processes in the crystallization system of a sugar plant

    Science.gov (United States)

    Aggarwal, Anil Kr.; Kumar, Sanjeev; Singh, Vikram

    2017-03-01

    The binary states, i.e., success or failed state assumptions used in conventional reliability are inappropriate for reliability analysis of complex industrial systems due to lack of sufficient probabilistic information. For large complex systems, the uncertainty of each individual parameter enhances the uncertainty of the system reliability. In this paper, the concept of fuzzy reliability has been used for reliability analysis of the system, and the effect of coverage factor, failure and repair rates of subsystems on fuzzy availability for fault-tolerant crystallization system of sugar plant is analyzed. Mathematical modeling of the system is carried out using the mnemonic rule to derive Chapman-Kolmogorov differential equations. These governing differential equations are solved with Runge-Kutta fourth-order method.

  4. Dramatic improvement of crystal quality for low-temperature-grown rabbit muscle aldolase

    International Nuclear Information System (INIS)

    Park, HaJeung; Rangarajan, Erumbi S.; Sygusch, Jurgen; Izard, Tina

    2010-01-01

    Rabbit muscle aldolase (RMA) was crystallized in complex with the low-complexity domain (LC4) of sorting nexin 9. Monoclinic crystals were obtained at room temperature that displayed large mosaicity and poor X-ray diffraction. However, orthorhombic RMA–LC4 crystals grown at 277 K under similar conditions exhibited low mosaicity, allowing data collection to 2.2 Å Bragg spacing and structure determination. Rabbit muscle aldolase (RMA) was crystallized in complex with the low-complexity domain (LC4) of sorting nexin 9. Monoclinic crystals were obtained at room temperature that displayed large mosaicity and poor X-ray diffraction. However, orthorhombic RMA–LC4 crystals grown at 277 K under similar conditions exhibited low mosaicity, allowing data collection to 2.2 Å Bragg spacing and structure determination. It was concluded that the improvement of crystal quality as indicated by the higher resolution of the new RMA–LC4 complex crystals was a consequence of the introduction of new lattice contacts at lower temperature. The lattice contacts corresponded to an increased number of interactions between high-entropy side chains that mitigate the lattice strain incurred upon cryocooling and accompanying mosaic spread increases. The thermodynamically unfavorable immobilization of high-entropy side chains used in lattice formation was compensated by an entropic increase in the bulk-solvent content owing to the greater solvent content of the crystal lattice

  5. A third monoclinic polymorph of 3,4,5-trihydroxybenzoic acid monohydrate

    Directory of Open Access Journals (Sweden)

    Güneş Demirtaş

    2011-06-01

    Full Text Available The title compound, C7H6O5·H2O, is a new polymorph of the structures reported by Jiang et al. (2000 [Acta Cryst. C56, 594–595] and Okabe et al. (2001 [Acta Cryst. E57, o764–o766]. The gallic acid molecule is essentially planar (r.m.s. deviation = 0.550 Å. An intramolecular O—H...O hydrogen bond occurs in the gallic acid molecule, which is linked to the water molecule by a further O—H...O hydrogen bond. In the crystal, the components are linked by O—H...O hydrogen bonds. The hydrogen-bonding pattern differs from those reported for the previous polymorphs.

  6. Thermodynamic analysis of the tetragonal to monoclinic transformation in a constrained zirconia microcrystal

    International Nuclear Information System (INIS)

    Garvie, R.C.

    1985-01-01

    A thermodynamic analysis was made of a simple model comprising a transforming t-ZrO 2 microcrystal of size d constrained in a matrix subjected to a hydrostatic tensile stress field. The field generated a critical size range such that a t-particle transformed if dsub(cl) < d < dsub(cu). The lower limit dsub(cl) exists because at this point the maximum energy (supplied by the applied stress) which can be taken up by the crystal is insufficient to drive the transformation. The upper limit dsub(cu) is a consequence of the microcrystal being so large that it transforms spontaneously when the material is cooled to room temperature. Using the thermodynamic (Griffith) approach and assuming that transformation toughening is due to the dilational strain energy, this mechanism accounted for about one-third of the total observed effective surface energy in a peak-aged Ca-PSZ alloy. (author)

  7. Shape of growing crystals of primary phases in autectic alloys of Fe - Fe2B and Ni - Ni3B systems

    International Nuclear Information System (INIS)

    Tavadze, F.N.; Garibashvili, V.I.; Nakaidze, Sh.G.

    1983-01-01

    Shapes of Fe 2 B and Ni 3 B crystal growth in eutectic Fe-B and Ni-B system alloys are considered. Iron hemiboride primary crystals take the form of a plane-face phase boundary and inherit a tetragonal prismatic lattice. After the crystal attains the critical size the dendritic branching occurs resulting in formation of a typical sceleton dendrite. Comparison of data obtained with entropy of melting for Fe 2 B and Ni 3 B borides shows that FeB crystals during the growth should take the spherical form. It is stated that the shape of growing crystals in Fe-Fe 2 B and Ni-Ni 2 B eutectic colonies is determined by the shape of borides

  8. Upper and lower bounds on the set of recoverable strains and on effective energies in cubic-to-monoclinic martensitic phase transformations

    Directory of Open Access Journals (Sweden)

    Schlömerkemper Anja

    2015-01-01

    Full Text Available A major open problem in the mathematical analysis of martensitic phase transformations is the derivation of explicit formulae for the set of recoverable strains and for the relaxed energy of the system. These are governed by the mathematical notion of quasiconvexity. Here we focus on bounds on these quasiconvex hulls and envelopes in the setting of geometrically-linear elasticity. Firstly, we will present mathematical results on triples of transformation strains. This yields further insight into the quasiconvex hull of the twelve transformation strains in cubic-to-monoclinic phase transformations. Secondly, we consider bounds on the energy of such materials based on the so-called energy of mixing thus obtaining a lamination upper bound on the quasiconvex envelope of the energy. Here we present a new algorithm that yields improved upper bounds and allows us to relate numerical results for the lamination upper bound on the energy with theoretical inner bounds on the quasiconvex hull of triples of transformation strains.

  9. Synthesis, crystal structure, growth, optical and third order nonlinear optical studies of 8HQ2C5N single crystal - An efficient third-order nonlinear optical material

    Energy Technology Data Exchange (ETDEWEB)

    Divya Bharathi, M.; Ahila, G.; Mohana, J. [Department of Physics, Presidency College, Chennai 600005 (India); Chakkaravarthi, G. [Department of Physics, CPCL Polytechnic College, Chennai 600068 (India); Anbalagan, G., E-mail: anbu24663@yahoo.co.in [Department of Nuclear Physics, University of Madras, Chennai 600025 (India)

    2017-05-01

    A neoteric organic third order nonlinear optical material 8-hydroxyquinolinium 2-chloro-5-nitrobenzoate dihydrate (8HQ2C5N) was grown by slow cooling technique using ethanol: water (1:1) mixed solvent. The calculated low value of average etch pit solidity (4.12 × 10{sup 3} cm{sup −2}) indicated that the title crystal contain less defects. From the single crystal X-ray diffraction data, it was endowed that 8HQ2C5N crystal belongs to the monoclinic system with centrosymmetric space group P2{sub 1}/c and the cell parameters values, a = 9.6546 (4) Ǻ, b = 7.1637(3) Ǻ, c = 24.3606 (12) Ǻ, α = γ = 90°, β = 92.458(2)° and volume = 1683.29(13) Ǻ{sup 3}. The FT-IR and FT-Raman spectrum were used to affirm the functional group of the title compound. The chemical structure of 8HQ2C5N was scrutinized by {sup 13}C and {sup 1}H NMR spectral analysis and thermal stability through the differential scanning calorimetry study. Using optical studies the lower cut-off wavelength and optical band gap of 8HQ2C5N were found to be 364 nm and 3.17 eV respectively. Using the single oscillator model suggested by Wemple – Didomenico, the oscillator energy (E{sub o}), the dispersion energy (E{sub d}) and static dielectric constant (ε{sub o}) were estimated. The third-order susceptibility were determined as Im χ{sup (3)} = 2.51 × 10{sup −5} esu and Re χ{sup (3)} = 4.46 × 10{sup −7} esu. The theoretical third-order nonlinear optical susceptibility χ{sup (3)} was calculated and the results were compared with experimental value. Photoluminescence spectrum of 8HQ2C5N crystal showed the yellow emission. The crystal had the single shot laser damage threshold of 5.562 GW/cm{sup 2}. Microhardness measurement showed that 8HQ2C5N belongs to a soft material category. - Highlights: • A new organic single crystals were grown and the crystal structure was reported. • Crystal possess, good transmittance, thermal and mechanical stability. • Single shot LDT value is found to be

  10. Solvothermal synthesis of 3D photonic crystals based on ZnS/opal system

    Energy Technology Data Exchange (ETDEWEB)

    Chang Xin [Nanomaterials Research Institute, College of Material Science and Technology, Nanjing University of Aeronautics and Astronautics, Nanjing 210016 (China); Cao Jieming [Nanomaterials Research Institute, College of Material Science and Technology, Nanjing University of Aeronautics and Astronautics, Nanjing 210016 (China)]. E-mail: jmcao@nuaa.edu.cn; Ji Hongmei [Nanomaterials Research Institute, College of Material Science and Technology, Nanjing University of Aeronautics and Astronautics, Nanjing 210016 (China); Fang Baoqing [Nanomaterials Research Institute, College of Material Science and Technology, Nanjing University of Aeronautics and Astronautics, Nanjing 210016 (China); Feng Jie [Nanomaterials Research Institute, College of Material Science and Technology, Nanjing University of Aeronautics and Astronautics, Nanjing 210016 (China); Pan Lijia [Nanomaterials Research Institute, College of Material Science and Technology, Nanjing University of Aeronautics and Astronautics, Nanjing 210016 (China); Zhang Fang [Nanomaterials Research Institute, College of Material Science and Technology, Nanjing University of Aeronautics and Astronautics, Nanjing 210016 (China); Wang, Haiyan [Nanomaterials Research Institute, College of Material Science and Technology, Nanjing University of Aeronautics and Astronautics, Nanjing 210016 (China)

    2005-01-15

    We made photonic crystals composed of artificial opals infiltrated with ZnS semiconductor nanocrystals by using self-assembly and solvothermal methods. SEM images show that the silica spheres exhibit a well-ordered arrangement and the ZnS nanocrystals infiltrate within the opal templates by heterogeneous nucleation and growth processing, and the as-synthesized ZnS nanocrystals reveal a cubic phase from X-ray diffraction pattern. Furthermore, the optical properties of the infiltrated opals with different ZnS filling ratio are also studied by transmission spectroscopy, respectively. It is proposed that the position of the stop band can be easily designed by controlling the infiltration ratio of ZnS. These results demonstrate an easy-to-handle and efficient route to obtain high performance photonic crystal structures.

  11. Solvothermal synthesis of 3D photonic crystals based on ZnS/opal system

    International Nuclear Information System (INIS)

    Chang Xin; Cao Jieming; Ji Hongmei; Fang Baoqing; Feng Jie; Pan Lijia; Zhang Fang; Wang, Haiyan

    2005-01-01

    We made photonic crystals composed of artificial opals infiltrated with ZnS semiconductor nanocrystals by using self-assembly and solvothermal methods. SEM images show that the silica spheres exhibit a well-ordered arrangement and the ZnS nanocrystals infiltrate within the opal templates by heterogeneous nucleation and growth processing, and the as-synthesized ZnS nanocrystals reveal a cubic phase from X-ray diffraction pattern. Furthermore, the optical properties of the infiltrated opals with different ZnS filling ratio are also studied by transmission spectroscopy, respectively. It is proposed that the position of the stop band can be easily designed by controlling the infiltration ratio of ZnS. These results demonstrate an easy-to-handle and efficient route to obtain high performance photonic crystal structures

  12. Lecithin hydrophobicity modulates the process of cholesterol crystal nucleation and growth in supersaturated model bile systems.

    OpenAIRE

    Ochi, H; Tazuma, S; Kajiyama, G

    1996-01-01

    The present study was performed to determine whether the degree of lecithin hydrophobicity regulates bile metastability and, therefore, affects the process of cholesterol crystallization. Supersaturated model bile (MB) solutions were prepared with an identical composition on a molar basis (taurocholate/lecithin/cholesterol, 73:19.5:7.5; total lipid concentration 9 g/dl) except for the lecithin species; egg yolk phosphatidylcholine, soybean phosphatidylcholine, 1-palmitoyl-2-linoleoyl-sn-phosp...

  13. High luminous flux from single crystal phosphor-converted laser-based white lighting system

    KAUST Repository

    Cantore, Michael; Pfaff, Nathan; Farrell, Robert M.; Speck, James S.; Nakamura, Shuji; DenBaars, Steven P.

    2015-01-01

    efficacy of 86.7 lm/W at 1.4 A and 4.24 V and a peak luminous flux of 1100 lm at 3.0 A and 4.85 V with a luminous efficacy of 75.6 lm/W. Simulations of a pc-LD confirm that the single crystal YAG:Ce sample did not experience thermal quenching at peak LD

  14. Non-isothermal kinetics of cold crystallization in multicomponent PLA/thermoplastic polyurethane/nanofiller system

    Czech Academy of Sciences Publication Activity Database

    Kratochvíl, Jaroslav; Kelnar, Ivan

    2017-01-01

    Roč. 130, č. 2 (2017), s. 1043-1052 ISSN 1388-6150 R&D Projects: GA ČR(CZ) GA16-03194S Institutional support: RVO:61389013 Keywords : poly(lactic acid) * cold crystallization * thermoplastic polyurethane Subject RIV: JI - Composite Materials OBOR OECD: Composites (including laminates, reinforced plastics, cermets, combined natural and synthetic fibre fabrics Impact factor: 1.953, year: 2016

  15. Crystal and Molecular Structure Studies of Ethyl 4-(4-Hydroxyphenyl-6-(6-methoxy-2-naphthyl-2-oxocyclohex-3-ene-1-carboxylate and Ethyl 4-(3-Bromophenyl-6-(6-methoxy-2-naphthyl-2-oxocyclohex-3-ene-1-carboxylate

    Directory of Open Access Journals (Sweden)

    Badiadka Narayana

    2012-08-01

    Full Text Available The crystal and molecular structures of the title compounds, ethyl 4-(4-hydroxyphenyl-6-(6-methoxy-2-naphthyl-2-oxocyclohex-3-ene-1-carboxylate (I and ethyl 4-(3-bromophenyl-6-(6-methoxy-2-naphthyl-2-oxocyclohex-3-ene-1-carboxylate (II, are reported and confirmed by single crystal X-ray diffraction data. Compound (I, C26H24O5, crystallizes from a methanol solution in the monoclinic C2/c space group with eight molecules in the unit cell. The unit cell parameters are: a = 25.4114(5 Å, b = 8.47440(10 Å, c = 20.6921(4 Å, β = 108.328(2° and V = 4229.92(13 Å3. Disorder is observed throughout the entire molecule with an occupancy ratio 0.690(2:0.310(2. Compound (II, C26H23O4Br, crystallizes from an ethyl acetate solution in the monoclinic P21/c spacegroup with four molecules in the unit cell. The unit cell parameters are a = 17.8991(9 Å, b = 11.4369(6 Å, c = 10.8507(5 Å, β = 92.428(4° and V = 2219.25(19 Å3. Disorder is observed in the cyclohexenone ring and the carboxylate group with an occupancy ratio 0.830(6:0.170(6. Weak O–H...O (I or C–H...O (II intermolecular interactions are observed which influence crystal packing stability. These chalcone derivative types of molecules are important in their ability to act as activated unsaturated systems in conjugated addition reactions of carbanions in the presence of basic catalysts which exhibit a multitude of biological activities.

  16. Growth and characterization of La2CoMnO6 crystals doped with Pb

    International Nuclear Information System (INIS)

    Milenov, T.I.; Rafailov, P.M.; Abrashev, M.V.; Nikolova, R.P.; Nakatsuka, A.; Avdeev, G.V.; Veleva, M.N.; Dobreva, S.; Yankova, L.; Gospodinov, M.M.

    2010-01-01

    Crystals of La 2 CoMnO 6 doped with Pb were grown by the high temperature solution growth method. Several crystals were examined by scanning electron microscopy (SEM), energy-dispersive X-ray analysis (EDAX), X-ray single-crystal diffractometry and polarized Raman spectroscopy. Some variations in the composition of different crystals are observed, however, within the volume of each distinct crystal the composition is found to be fairly constant. Crystals with lateral dimensions larger than 2 mm and thicker than 1 mm contain structural defects as twin lamellae and surface roughness. The results from the characterization of the grown crystals with X-ray diffraction and Raman spectroscopy are consistent with an assumption for a coexistence of an ordered monoclinic and a disordered orthorhombic phase.

  17. Crystal identification for a dual-layer-offset LYSO based PET system via Lu-176 background radiation and mean shift algorithm

    Science.gov (United States)

    Wei, Qingyang; Ma, Tianyu; Xu, Tianpeng; Zeng, Ming; Gu, Yu; Dai, Tiantian; Liu, Yaqiang

    2018-01-01

    Modern positron emission tomography (PET) detectors are made from pixelated scintillation crystal arrays and readout by Anger logic. The interaction position of the gamma-ray should be assigned to a crystal using a crystal position map or look-up table. Crystal identification is a critical procedure for pixelated PET systems. In this paper, we propose a novel crystal identification method for a dual-layer-offset LYSO based animal PET system via Lu-176 background radiation and mean shift algorithm. Single photon event data of the Lu-176 background radiation are acquired in list-mode for 3 h to generate a single photon flood map (SPFM). Coincidence events are obtained from the same data using time information to generate a coincidence flood map (CFM). The CFM is used to identify the peaks of the inner layer using the mean shift algorithm. The response of the inner layer is deducted from the SPFM by subtracting CFM. Then, the peaks of the outer layer are also identified using the mean shift algorithm. The automatically identified peaks are manually inspected by a graphical user interface program. Finally, a crystal position map is generated using a distance criterion based on these peaks. The proposed method is verified on the animal PET system with 48 detector blocks on a laptop with an Intel i7-5500U processor. The total runtime for whole system peak identification is 67.9 s. Results show that the automatic crystal identification has 99.98% and 99.09% accuracy for the peaks of the inner and outer layers of the whole system respectively. In conclusion, the proposed method is suitable for the dual-layer-offset lutetium based PET system to perform crystal identification instead of external radiation sources.

  18. Crystal structure and conformational analysis of s-cis-(acetylacetonato)(ethylenediamine-N,N'-diacetato)-chromium(III): development of vibrationally optimized force field (VOFF).

    Science.gov (United States)

    Choi, Jong-Ha; Niketić, Svetozar R; Djordjević, Ivana; Clegg, William; Harrington, Ross W

    2012-05-01

    The crystal structure of [Cr(edda)(acac)] (edda = ethylediamine-N,N'-diacetate; acac = acetylacetonato) has been determined by a single crystal X-ray diffraction study at 150 K. The chromium ion is in a distorted octahedral environment coordinated by two N and two O atoms of chelating edda and two O atoms of acac, resulting in s-cis configuration. The complex crystallizes in the space group P2(1)/c of the monoclinic system in a cell of dimensions a = 10.2588(9), b = 15.801(3), c = 8.7015(11) Å, β =101.201(9)° and Z = 4. The mean Cr-N(edda), Cr-O(edda) and Cr-O(acac) bond distances are 2.0829(14), 1.9678(11) and 1.9477(11) Å while the angles O-Cr-O of edda and O-Cr-O of acac are 171.47(5) and 92.72(5)°, respectively. The crystal structure is stabilized by N-H···O hydrogen bonds linking [Cr(edda)(acac)] molecules in distinct linear strands. The visible electronic and IR spectroscopic properties are also discussed. An improved, physically more realistic force field, Vibrationally Optimized Force Field (VOFF), capable of reproducing structural and vibrational properties of [Cr(edda)(acac)] was developed and its transferability demonstrated on selected chromium(III) complexes with similar ligands.

  19. Crystallization and diffraction analysis of thioredoxin reductase from Streptomyces coelicolor

    International Nuclear Information System (INIS)

    Koháryová, Michaela; Brynda, Jiří; Řezáčová, Pavlína; Kollárová, Marta

    2011-01-01

    Thioredoxin reductase from S. coelicolor was crystallized and diffraction data were collected to 2.4 Å resolution. Thioredoxin reductases are homodimeric flavoenzymes that catalyze the transfer of electrons from NADPH to oxidized thioredoxin substrate. Bacterial thioredoxin reductases represent a promising target for the development of new antibiotics. Recombinant thioredoxin reductase TrxB from Streptomyces coelicolor was crystallized using the hanging-drop vapour-diffusion method. X-ray diffraction data were collected from cryocooled crystals to 2.4 Å resolution using a synchrotron-radiation source. The crystals belonged to the primitive monoclinic space group P2 1 , with unit-cell parameters a = 82.9, b = 60.6, c = 135.4 Å, α = γ = 90.0, β = 96.5°

  20. Synthesis and magnetic properties of SmOOH crystals

    Energy Technology Data Exchange (ETDEWEB)

    Samata, Hiroaki, E-mail: samata@maritime.kobe-u.ac.jp [Graduate School of Maritime Sciences, Kobe University, Fukaeminami, Higashinada, Kobe, Hyogo 658-0022 (Japan); Hanioka, Masashi [Graduate School of Maritime Sciences, Kobe University, Fukaeminami, Higashinada, Kobe, Hyogo 658-0022 (Japan); Ozawa, Tadashi C. [Materials Development Group, Superconducting Properties Unit, National Institute for Materials Science, Sengen, Tsukuba, Ibaraki 305-0047 (Japan)

    2016-01-15

    Samarium oxyhydroxide (SmOOH) crystals were synthesized using a flux method. The as-grown crystals were yellowish, transparent, and elongated with a maximum length of approximately 1.0 mm. SmOOH adopts a monoclinic structure in the space group P2{sub 1}/m with a=0.4356 nm, b=0.3766 nm, c=0.6139 nm, and β=108.464°. The magnetic susceptibility of the SmOOH crystals exhibited typical Van Vleck paramagnetism, and the experimental data at temperatures above 200 K were in close agreement with the calculated results using a spin-orbit coupling constant λ=443 K (308 cm{sup −1}). - Highlights: • SmOOH crystals were synthesized via flux method and characterized. • Magnetic susceptibilities above 200 K agreed with theoretical Van Vleck values. • Discrepancies were observed at lower temperatures based on the crystalline field.

  1. Synthesis, crystal structures and properties of new quinolinium derivatives

    Science.gov (United States)

    Zhang, Xinyuan; Jiang, Xingxing; Li, Yin; Lin, Zheshuai; Zhang, Guochun; Wu, Yicheng

    2015-11-01

    Four phenyl-substituted quinolinium salts with different counter anions, C27H27NO4S, C26H25NO5S, C25H22NO5SCl, and C25H22NO5SBr, were synthesized and their single crystals were successfully grown from methanol solution by slow evaporation. Single crystal X-ray diffraction analyses showed that C27H27NO4S crystal belongs to the noncentrosymmetric orthorhombic space group Pna21, and the other three crystals belong to centrosymmetric monoclinic space group P21/n. Their first order hyperpolarization and macroscopic nonlinearity were analyzed and physical properties were characterized by UV-vis absorption spectroscopy, and differential scanning calorimetric and thermal gravimetric analysis.

  2. Determination of Metastable Zone Width, Induction Period and Interfacial Energy of a Ferroelectric Crystal - Potassium Ferrocyanide Trihydrate (KFCT

    Directory of Open Access Journals (Sweden)

    R. Kanagadurai

    2010-01-01

    Full Text Available An order-disorder type potassium ferrocyanide trihydrate (KFCT is a coordination compound forming lemon- yellow monoclinic ferroelectric crystals with curie temperature 251 K. KFCT crystals have been grown by temperature lowering solution growth technique. Solubility of KFCT has been determined for various temperatures. Metastable zone width, induction period and interfacial energy were determined for the aqueous solution of KFCT. Bulk crystal of potassium ferrocyanide trihydrate was grown with the optimized growth parameters. The grown crystal possesses good optical transmission in the entire UV-Visible region

  3. Elevated temperature dependence of the anisotropic visible-to-ultraviolet dielectric function of monoclinic β-Ga2O3

    Science.gov (United States)

    Mock, A.; VanDerslice, J.; Korlacki, R.; Woollam, J. A.; Schubert, M.

    2018-01-01

    We report on the temperature dependence of the dielectric tensor elements of n-type conductive β-Ga2O3 from 22 °C to 550 °C in the spectral range of 1.5 eV-6.4 eV. We present the temperature dependence of the excitonic and band-to-band transition energy parameters using a previously described eigendielectric summation approach [A. Mock et al., Phys. Rev. B 96, 245205 (2017)]. We utilize a Bose-Einstein analysis of the temperature dependence of the observed transition energies and reveal electron coupling with average phonon temperature in excellent agreement with the average over all longitudinal phonon plasmon coupled modes reported previously [M. Schubert et al., Phys. Rev. B 93, 125209 (2016)]. We also report a linear temperature dependence of the wavelength independent Cauchy expansion coefficient for the anisotropic below-band-gap monoclinic dielectric tensor elements.

  4. Transfer of energy from irradiated crystals to redox reactions: iodide/bromate and nitrite/bromate systems

    International Nuclear Information System (INIS)

    Arnikar, H.J.; Madhava Rao, B.S.; Bedekar, M.J.

    1978-01-01

    Earlier it had been shown by the authors that some of the redox reactions, which do not take place at room temperature can be induced by γ radiation. The yields are proportional to the dose. Results reported here show that instead of direct irradiation, the energy stored in irradiated crystals in the form of F and hole centres can be available, in part, in effecting redox reactions. The mechanism of such an energy transfer is discussed with reference to reactions in the I - +BrO 3 - and NO 2 - +BrO 3 - systems due to the addition of irradiated NaCl. (author)

  5. Selenomethionine substitution of orotidine-5-monophosphate decarboxylase causes a change in crystal contacts and space group

    DEFF Research Database (Denmark)

    Poulsen, Jens-Christian Navarro; Harris, Pernille; Jensen, Kaj Frank

    2001-01-01

    with the inhibitor 1-(5'-phospho- -D-ribofuranosyl)barbituric acid crystallizes under similar conditions as the native enzyme. In contrast to the native enzyme, where the crystals belong to the orthorhombic space group P212121, the SeMet-substituted enzyme crystallizes in the monoclinic space group P21......-wavelength anomalous dispersion technique, both native and SeMet-substituted proteins have been produced and purified. During the production of SeMet ODCase, it was observed that SeMet was the only amino acid that it was necessary to add to the defined medium during expression. SeMet-substituted ODCase in complex...

  6. Crystallization and preliminary X-ray diffraction studies of ferredoxin reductase from Leptospira interrogans

    International Nuclear Information System (INIS)

    Nascimento, Alessandro S.; Ferrarezi, Thiago; Catalano-Dupuy, Daniela L.; Ceccarelli, Eduardo A.; Polikarpov, Igor

    2006-01-01

    Crystals adequate for X-ray diffraction analysis have been prepared from L. interrogans ferredoxin-NADP + reductase. Ferredoxin-NADP + reductase (FNR) is an FAD-containing enzyme that catalyzes electron transfer between NADP(H) and ferredoxin. Here, results are reported of the recombinant expression, purification and crystallization of FNR from Leptospira interrogans, a parasitic bacterium of animals and humans. The L. interrogans FNR crystals belong to a primitive monoclinic space group and diffract to 2.4 Å resolution at a synchrotron source

  7. Crystallization and preliminary X-ray diffraction studies of ferredoxin reductase from Leptospira interrogans

    Energy Technology Data Exchange (ETDEWEB)

    Nascimento, Alessandro S.; Ferrarezi, Thiago [Instituto de Física de São Carlos, Universidade de São Paulo, Av. Trabalhador Saocarlense 400, São Carlos, SP, 13560-970 (Brazil); Catalano-Dupuy, Daniela L.; Ceccarelli, Eduardo A. [Facultad de Ciencias Bioquímicas y Farmacéuticas, Molecular Biology Division, Instituto de Biología Molecular y Celular de Rosario (IBR), CONICET, Universidad Nacional de Rosario, Suipacha 531, S2002LRK Rosario (Argentina); Polikarpov, Igor, E-mail: ipolikarpov@if.sc.usp.br [Instituto de Física de São Carlos, Universidade de São Paulo, Av. Trabalhador Saocarlense 400, São Carlos, SP, 13560-970 (Brazil)

    2006-07-01

    Crystals adequate for X-ray diffraction analysis have been prepared from L. interrogans ferredoxin-NADP{sup +} reductase. Ferredoxin-NADP{sup +} reductase (FNR) is an FAD-containing enzyme that catalyzes electron transfer between NADP(H) and ferredoxin. Here, results are reported of the recombinant expression, purification and crystallization of FNR from Leptospira interrogans, a parasitic bacterium of animals and humans. The L. interrogans FNR crystals belong to a primitive monoclinic space group and diffract to 2.4 Å resolution at a synchrotron source.

  8. Crystals of Human Serum Albumin for Use in Genetic Engineering and Rational Drug Design

    Science.gov (United States)

    Carter, Daniel C. (Inventor)

    1994-01-01

    This invention pertains to crystals of serum albumin and processes for growing them. The purpose of the invention is to provide crystals of serum albumin which can be studied to determine binding sites for drugs. Form 2 crystals grow in the monoclinic space P2(sub 1), and possesses the following unit cell constraints: a = 58.9 +/- 7, b = 88.3 +/- 7, c = 60.7 +/- 7, Beta = 101.0 +/- 2 degrees. One advantage of the invention is that it will allow rational drug design

  9. A hydrazone Schiff base single crystal (E)-Methyl N"′-(3,4,5-trimethoxybenzylidene) hydrazine carboxylate: Physicochemical, in vitro investigation of antimicrobial activities and molecular docking with DNA gyrase protein

    International Nuclear Information System (INIS)

    Gomathi, G.; Gopalakrishnan, R.

    2016-01-01

    Hydrazone Schiff bases have been widely explored for their antimicrobial, anticancer, anticonvulsant properties. The aim of the present work is to investigate the spectroscopic, electrochemical, thermal properties, in vitro study of antimicrobial activity and molecular docking studies of the MBHC compound. Slow evaporation solution growth technique was used to grow the single crystal of the MBHC compound. Single crystal X-ray diffraction, FTIR and FT-Raman spectroscopic studies are performed and confirmed the grown MBHC compound. UV–Vis spectroscopy and electrochemical studies deduced the absorption region and HOMO-LUMO band gap value of the compound. Resazurin reduction assay method was utilized to perform antibacterial and antifungal studies which resulted in lesser effectiveness of the MBHC compound compared to the erythromycin and fluconazole tablets. Molecular docking of the MBHC compound with the DNA gyrase protein exhibited the good binding affinity with energy of − 43.196 kcal/mol and docking score of − 6.266 and having good interaction with aminoacids – ASP81 and ARG84. - Highlights: • MBHC single crystal was grown by employing slow evaporation solution growth technique. • The compound crystallizes in monoclinic crystal system with space group P2_1/c. • The HOMO-LUMO band gap value was found to be 1.96 eV. • The compound has lesser antimicrobial activity when compared to erythromycin and fluconazole. • MBHC shows better binding affinity towards DNA gyrase protein.

  10. A hydrazone Schiff base single crystal (E)-Methyl N{sup ′}-(3,4,5-trimethoxybenzylidene) hydrazine carboxylate: Physicochemical, in vitro investigation of antimicrobial activities and molecular docking with DNA gyrase protein

    Energy Technology Data Exchange (ETDEWEB)

    Gomathi, G.; Gopalakrishnan, R., E-mail: krgkrishnan@annauniv.edu

    2016-07-01

    Hydrazone Schiff bases have been widely explored for their antimicrobial, anticancer, anticonvulsant properties. The aim of the present work is to investigate the spectroscopic, electrochemical, thermal properties, in vitro study of antimicrobial activity and molecular docking studies of the MBHC compound. Slow evaporation solution growth technique was used to grow the single crystal of the MBHC compound. Single crystal X-ray diffraction, FTIR and FT-Raman spectroscopic studies are performed and confirmed the grown MBHC compound. UV–Vis spectroscopy and electrochemical studies deduced the absorption region and HOMO-LUMO band gap value of the compound. Resazurin reduction assay method was utilized to perform antibacterial and antifungal studies which resulted in lesser effectiveness of the MBHC compound compared to the erythromycin and fluconazole tablets. Molecular docking of the MBHC compound with the DNA gyrase protein exhibited the good binding affinity with energy of − 43.196 kcal/mol and docking score of − 6.266 and having good interaction with aminoacids – ASP81 and ARG84. - Highlights: • MBHC single crystal was grown by employing slow evaporation solution growth technique. • The compound crystallizes in monoclinic crystal system with space group P2{sub 1}/c. • The HOMO-LUMO band gap value was found to be 1.96 eV. • The compound has lesser antimicrobial activity when compared to erythromycin and fluconazole. • MBHC shows better binding affinity towards DNA gyrase protein.

  11. Research on the possibility of separation of the small amounts of calcium from strontium during crystallization of their nitrates in the system acetic acid-water

    International Nuclear Information System (INIS)

    Hubicki, W.; Piskorek, M.

    1976-01-01

    Co-crystallization of the calcium nitrate and strontium nitrate from solutions of acetic acid at room temperature and boiling point were investigated. The process of crystallization was studied, using radioactive calcium isotope Ca 45 of 153 day semi-stability period. The presented investigations show that high effects of purifying strontium nitrate from small amounts of calcium can be obtained during crystallization of these nitrates from the system CH 3 COOH-H 2 O. This method was applied for obtaining strontium nitrate of high purity. (author)

  12. Evidence for existence of functional monoclinic phase in sodium niobate based solid solution by powder neutron diffraction

    Science.gov (United States)

    Mishra, S. K.; Jauhari, Mrinal; Mittal, R.; Krishna, P. S. R.; Reddy, V. R.; Chaplot, S. L.

    2018-04-01

    We have carried out systematic temperature-dependent neutron diffraction measurements in conjunction with dielectric spectroscopy from 6 to 300 K for sodium niobate based compounds (1-x) NaNbO3-xBaTiO3 (NNBTx). The dielectric constant is measured as a function of both temperature and frequency. It shows an anomaly at different temperatures in cooling and heating cycles and exhibits a large thermal hysteresis of ˜150 K for the composition x = 0.03. The dielectric constant is found to be dispersive in nature and suggests a relaxor ferroelectric behavior. In order to explore structural changes as a function of temperature, we analyzed the powder neutron diffraction data for the compositions x = 0.03 and 0.05. Drastic changes are observed in the powder profiles near 2θ ˜ 30.6°, 32.1°, and 34.6° in the diffraction pattern below 200 K during cooling and above 190 K in heating cycles, respectively. The disappearance of superlattice reflection and splitting in main perovskite peaks provide a signature for structural phase transition. We observed stabilization of a monoclinic phase (Cc) at low temperature. This monoclinic phase is believed to provide a flexible polarization rotation and considered to be directly linked to the high performance piezoelectricity in materials. The thermal hysteresis for composition x = 0.03 is larger than that for x = 0.05. This suggests that the addition of BaTiO3 to NaNbO3 suppresses the thermal hysteresis. It is also observed that the structural phase transition temperature decreases upon increasing the dopant concentration.

  13. Structural studies on actinides carboxylates. 3. Preparation, properties and crystal structure of lithium glutarate hydrogenglutarate dioxouranate(VI)tetrahydrate UO/sub 2/(C/sub 5/H/sub 6/O/sub 4/)Li(C/sub 5/H/sub 7/O/sub 4/). 4H/sub 2/O

    Energy Technology Data Exchange (ETDEWEB)

    Benetollo, F; Bombieri, G [Consiglio Nazionale delle Ricerche, Padua (Italy). Lab. di Chimica e Tecnologia dei Radioelementi; Herrero, J A; Rojas, R M

    1979-01-01

    The synthesis, thermal behaviour and crystal structure of lithium glutaratehydrogenglutaratedioxouranate(VI) tetrahydrate is described. The compound crystallizes in the monoclinic system, space group P2/sub 1//n. The two glutarato ligands behave differently; one is bridging the uranyl groups in infinite chains running approximately in the a axis direction, the second is bridging the uranyl and the lithium ions. The carboxylic groups are chelated on the uranium and monodentate on the lithium. The structure is linked through a network of hydrogen bonding involving water molecules and oxygen atoms from the carboxylato groups. The geometry around the uranium is approximately hexagonal bipyramidal while the lithium is tetrahedrally coordinated with one glutarate oxygen and 3 water oxygens.

  14. First investigations on the quaternary system Na2O-K2O-CaO-SiO2: synthesis and crystal structure of the mixed alkali calcium silicate K1.08Na0.92Ca6Si4O15

    Science.gov (United States)

    Kahlenberg, Volker; Mayerl, Michael Jean-Philippe; Schmidmair, Daniela; Krüger, Hannes; Tribus, Martina

    2018-04-01

    In the course of an exploratory study on the quaternary system Na2O-K2O-CaO-SiO2 single crystals of the first anhydrous sodium potassium calcium silicate have been obtained from slow cooling of a melt in the range between 1250 and 1050 °C. Electron probe micro analysis suggested the following idealized molar ratios of the oxides for the novel compound: K2O:Na2O:CaO:SiO2 = 1:1:12:8 (or KNaCa6Si4O15). Single-crystal diffraction measurements on a crystal with chemical composition K1.08Na0.92Ca6Si4O15 resulted in the following basic crystallographic data: monoclinic symmetry, space group P 21/ c, a = 8.9618(9) Å, b = 7.3594(6) Å, c = 11.2453(11) Å, β= 107.54(1)°, V = 707.2(1) Å3, Z = 2. Structure solution was performed using direct methods. The final least-squares refinement converged at a residual of R(|F|) = 0.0346 for 1288 independent reflections and 125 parameters. From a structural point of view, K1.08Na0.92Ca6Si4O15 belongs to the group of mixed-anion silicates containing [Si2O7]- and [SiO4]-units in the ratio 1:2. The mono- and divalent cations occupy a total of four crystallographically independent positions located in voids between the tetrahedra. Three of these sites are exclusively occupied by calcium. The fourth site is occupied by 54(1)% K and 46%(1) Na, respectively. Alternatively, the structure can be described as a heteropolyhedral framework based on corner-sharing silicate tetrahedra and [CaO6]-octahedra. The network can build up from kröhnkite-like [Ca(SiO4)2O2]-chains running along [001]. A detailed comparison with other A2B6Si4O15-compounds including topological and group-theoretical aspects is presented.

  15. Synthesis, crystal structure and growth of a new inorganic- organic hybrid compound for nonlinear optical applications: Aquadiiodo (3-aminopropanoic acid) cadmium (II)

    Science.gov (United States)

    Boopathi, K.; Babu, S. Moorthy; Jagan, R.; Ramasamy, P.

    2017-12-01

    The new inorganic-organic hybrid material aquadiiodo (3-aminopropanoic acid) cadmium (II) [ADI (3-AP) Cd] has been successfully synthesized and good quality crystals have been grown by slow evaporation solution technique. The structure was determined by single crystal X-ray diffraction at room temperature. The compound crystallizes in monoclinic crystal system with centro symmetric space group P21/c and four molecules in the unit cell. The structure of the title compound was further confirmed by 1H and 13C nuclear magnetic resonance spectral analysis. FT-IR spectroscopy was used to confirm the presence of various functional groups in the compound. The transmittance and optical parameters of the crystal were studied by UV- Visible-NIR spectroscopy. The thermal stability of the grown crystal was evaluated using thermogravimetric and differential thermal analyses. Mechanical hardness has been identified by Vickers micro hardness study and work hardening coefficient was calculated. Dielectric measurement was carried out as a function of frequency and results are discussed. The growth mechanism of the crystal was assessed by chemical etching studies. The third-order nonlinear optical susceptibility of [ADI (3-AP) Cd] was derived using the Z-scan technique, and it was 3.24955 × 10-8 esu. The positive nonlinear refractive index 2.48505 × 10-11 m2/W, is an indication of self-defocusing optical nonlinearity of the sample. It is believed that the [ADI (3-AP) Cd] is a promising new candidate for developing efficient nonlinear optical and optical power limiting devices.

  16. Ikaite crystal distribution in Arctic winter sea ice and implications for CO2 system dynamics

    Science.gov (United States)

    Rysgaard, S.; Søgaard, D. H.; Cooper, M.; Pućko, M.; Lennert, K.; Papakyriakou, T. N.; Wang, F.; Geilfus, N. X.; Glud, R. N.; Ehn, J.; McGinnnis, D. F.; Attard, K.; Sievers, J.; Deming, J. W.; Barber, D.

    2012-12-01

    The precipitation of ikaite (CaCO3·6H2O) in polar sea ice is critical to the efficiency of the sea ice-driven carbon pump and potentially important to the global carbon cycle, yet the spatial and temporal occurrence of ikaite within the ice is poorly known. We report unique observations of ikaite in unmelted ice and vertical profiles of ikaite abundance and concentration in sea ice for the crucial season of winter. Ice was examined from two locations: a 1 m thick land-fast ice site and a 0.3 m thick polynya site, both in the Young Sound area (74° N, 20° W) of NE Greenland. Ikaite crystals, ranging in size from a few µm to 700 µm were observed to concentrate in the interstices between the ice platelets in both granular and columnar sea ice. In vertical sea-ice profiles from both locations, ikaite concentration determined from image analysis, decreased with depth from surfaceice values of 700-900 µmol kg-1 ice (~ 25 × 106 crystals kg-1) to bottom-layer values of 100-200 µmol kg-1 ice (1-7 × 106 kg-1), all of which are much higher (4-10 times) than those reported in the few previous studies. Direct measurements of total alkalinity (TA) in surface layers fell within the same range as ikaite concentration whereas TA concentrations in bottom layers were twice as high. This depth-related discrepancy suggests interior ice processes where ikaite crystals form in surface sea ice layers and partly dissolved in bottom layers. From these findings and model calculations we relate sea ice formation and melt to observed pCO2 conditions in polar surface waters, and hence, the air-sea CO2 flux.

  17. Investigation of a polymer-dispersed liquid crystal system by NMR diffusometry and relaxometry

    Energy Technology Data Exchange (ETDEWEB)

    Tang, Mingxue

    2013-02-26

    Polymer-dispersed liquid crystals (PDLCs) are polymer composites containing a dispersion of liquid crystal droplets in polymer networks. PDLCs have attracted much attention due to their unique properties and potential usage. The properties of PDLCs depend on the degree of phase separation and the size of liquid crystal droplets. To investigate the structure will help us to better understand and optimize PDLCs.The main aim of this PhD thesis was to investigate PDLCs by NMR techniques. Diffusion constants and spin-lattice relaxation times in the laboratory (T{sub 1}) and rotating frame (T{sub 1{rho}}) were measured for PDLCs as well as precursor mixtures based on the trifunctional monomer trimethylolpropane triacrylate (TMPTA) and the commercial nematic mixture E7. The variation of the main dipolar splitting of {sup 1}H spectra with increasing temperature was analyzed to obtain the nematic-to-isotropic phase transition temperature and the nematic order parameter of E7 and, for comparison, the nematic liquid crystal 5CB.Diffusion constants in TMPTA/E7 mixtures, measured by pulsed-field gradient NMR, increase for both E7 and TMPTA as the mass fraction of E7 increases, due to the lower viscosity of E7. E7 in the PDLC diffuses more slowly than in the bulk because of the hindrance by the polymer matrix. T{sub 1} and T{sub 1{rho}} relaxation times in the liquid or liquid-crystalline phases of TMPTA and bulk E7 are higher than in the PDLC and the pure polymer, due to the lower mobility in the polymer samples. T{sub 1{rho}} in the PDLC is even shorter than in the pure polymer, indicating an anti-softening effect caused by E7 molecules. In bulk E7, the well-ordered rod-like molecules exhibit a unique H-C dipolar coupling, which leads to oscillations in the cross-polarization curve. However, in the PDLC, the anchoring effect at the boundary between the polymer and LC droplets disturbs the molecular order resulting in a smooth cross polarization curve.

  18. Crystal anharmonicity in Li(H,D) and Na(H,D) systems

    International Nuclear Information System (INIS)

    Islam, A.K.M.A.; Haque, E.; Azad, A.S.

    1993-05-01

    The reliability of our recently developed potential model is tested by extending the study to various anharmonic properties, e.g., third order elastic constants, fourth order elastic constants, Grueneisen parameters, and the pressure derivatives of second order elastic constants of hydrides and deuterides of lithium and sodium. A comparison of the calculated properties with the available experimental results and other theoretical estimates shows the validity and reliability of the derived potential in the study of crystal anharmonicities also. (author). 43 refs, 2 figs, 4 tabs

  19. Liquid Crystal Polymer (LCP) based antenna for flexible system on package (SoP) applications

    KAUST Repository

    Marnat, Loic; Shamim, Atif

    2012-01-01

    The design, fabrication and measurement of a bowtie antenna on a flexible Liquid Crystal Polymer (LCP) substrate is reported in this paper. The antenna is fed by a balun transition which helps improve the gain up to 5.1 dB. The antenna performance is analyzed for both planar and curved substrates. The comparison between simulation and measurements shows a good agreement. This structure can either be used to sense the bending of the substrate or use the bending to tilt the beam. © 2012 IEEE.

  20. Liquid Crystal Polymer (LCP) based antenna for flexible system on package (SoP) applications

    KAUST Repository

    Marnat, Loic

    2012-06-01

    The design, fabrication and measurement of a bowtie antenna on a flexible Liquid Crystal Polymer (LCP) substrate is reported in this paper. The antenna is fed by a balun transition which helps improve the gain up to 5.1 dB. The antenna performance is analyzed for both planar and curved substrates. The comparison between simulation and measurements shows a good agreement. This structure can either be used to sense the bending of the substrate or use the bending to tilt the beam. © 2012 IEEE.

  1. Improved self-control system for the DR1 high resolution focusing neutron crystal diffractometer operation

    International Nuclear Information System (INIS)

    Ionita, I; Florescu, V.

    2010-01-01

    During the last decade new principles for the design of high-resolution configurations for crystal neutron diffractometry have been developed leading to the concept of Q-space high-resolution configuration which proved to be an alternative to the existing conventional configuration. The characteristics of such a focusing configuration are the use of open beam geometry (absence of the Soller collimators), use of the bent crystals in asymmetric reflection as monochromators and the rotation of the sample during the diffraction pattern raise, to fulfill the focusing conditions. High-resolution is obtained with no collimators by controlling the curvature and reflectivity of bent monochromators. At the sample position the beam width is rather wide offering the possibility to use wide plate-like samples with a significant raise of intensity; still high-resolution can be obtained by rotating the sample to get the focusing condition (to compensate the sample width contribution to the line-width) for each value of the scattering angle. This paper aims to clarify in which conditions such a Q-space focusing configuration, particularly that existing at INR Pitesti, can be used for stress determinations. Taking account of the characteristics of such measurements, it is quite obvious that the sample cannot be placed in focusing position appearing a limitation of the dimension of the sample region for which stress determinations are made, if we want still to have a reasonable good resolution. This can be done by using corresponding diaphragms in front of the sample holder but, if an optimal use of the available neutron beam is desired, a real-space focusing at sample position is required. For a two crystals monochromators unit the conditions to get real-space focusing were extensively analyzed by M. Popovici and W.B.Yelon. For the case of a single crystal monochromator, though such instruments are used at HMI Berlin or NRI Rez, a real space focusing is not possible to be achieved

  2. Investigation of a polymer-dispersed liquid crystal system by NMR diffusometry and relaxometry

    International Nuclear Information System (INIS)

    Tang, Mingxue

    2013-01-01

    Polymer-dispersed liquid crystals (PDLCs) are polymer composites containing a dispersion of liquid crystal droplets in polymer networks. PDLCs have attracted much attention due to their unique properties and potential usage. The properties of PDLCs depend on the degree of phase separation and the size of liquid crystal droplets. To investigate the structure will help us to better understand and optimize PDLCs.The main aim of this PhD thesis was to investigate PDLCs by NMR techniques. Diffusion constants and spin-lattice relaxation times in the laboratory (T 1 ) and rotating frame (T 1ρ ) were measured for PDLCs as well as precursor mixtures based on the trifunctional monomer trimethylolpropane triacrylate (TMPTA) and the commercial nematic mixture E7. The variation of the main dipolar splitting of 1 H spectra with increasing temperature was analyzed to obtain the nematic-to-isotropic phase transition temperature and the nematic order parameter of E7 and, for comparison, the nematic liquid crystal 5CB.Diffusion constants in TMPTA/E7 mixtures, measured by pulsed-field gradient NMR, increase for both E7 and TMPTA as the mass fraction of E7 increases, due to the lower viscosity of E7. E7 in the PDLC diffuses more slowly than in the bulk because of the hindrance by the polymer matrix. T 1 and T 1ρ relaxation times in the liquid or liquid-crystalline phases of TMPTA and bulk E7 are higher than in the PDLC and the pure polymer, due to the lower mobility in the polymer samples. T 1ρ in the PDLC is even shorter than in the pure polymer, indicating an anti-softening effect caused by E7 molecules. In bulk E7, the well-ordered rod-like molecules exhibit a unique H-C dipolar coupling, which leads to oscillations in the cross-polarization curve. However, in the PDLC, the anchoring effect at the boundary between the polymer and LC droplets disturbs the molecular order resulting in a smooth cross polarization curve.

  3. Ikaite crystal distribution in winter sea ice and implications for CO2 system dynamics

    Science.gov (United States)

    Rysgaard, S.; Søgaard, D. H.; Cooper, M.; Pućko, M.; Lennert, K.; Papakyriakou, T. N.; Wang, F.; Geilfus, N. X.; Glud, R. N.; Ehn, J.; McGinnis, D. F.; Attard, K.; Sievers, J.; Deming, J. W.; Barber, D.

    2013-04-01

    The precipitation of ikaite (CaCO3 ⋅ 6H2O) in polar sea ice is critical to the efficiency of the sea ice-driven carbon pump and potentially important to the global carbon cycle, yet the spatial and temporal occurrence of ikaite within the ice is poorly known. We report unique observations of ikaite in unmelted ice and vertical profiles of ikaite abundance and concentration in sea ice for the crucial season of winter. Ice was examined from two locations: a 1 m thick land-fast ice site and a 0.3 m thick polynya site, both in the Young Sound area (74° N, 20° W) of NE Greenland. Ikaite crystals, ranging in size from a few μm to 700 μm, were observed to concentrate in the interstices between the ice platelets in both granular and columnar sea ice. In vertical sea ice profiles from both locations, ikaite concentration determined from image analysis, decreased with depth from surface-ice values of 700-900 μmol kg-1 ice (~25 × 106 crystals kg-1) to values of 100-200 μmol kg-1 ice (1-7 × 106 crystals kg-1) near the sea ice-water interface, all of which are much higher (4-10 times) than those reported in the few previous studies. Direct measurements of total alkalinity (TA) in surface layers fell within the same range as ikaite concentration, whereas TA concentrations in the lower half of the sea ice were twice as high. This depth-related discrepancy suggests interior ice processes where ikaite crystals form in surface sea ice layers and partly dissolve in layers below. Melting of sea ice and dissolution of observed concentrations of ikaite would result in meltwater with a pCO2 of <15 μatm. This value is far below atmospheric values of 390 μatm and surface water concentrations of 315 μatm. Hence, the meltwater increases the potential for seawater uptake of CO2.

  4. Crystals in crystals

    DEFF Research Database (Denmark)

    Christensen, Claus H.; Schmidt, I.; Carlsson, A.

    2005-01-01

    A major factor governing the performance of catalytically active particles supported on a zeolite carrier is the degree of dispersion. It is shown that the introduction of noncrystallographic mesopores into zeolite single crystals (silicalite-1, ZSM-5) may increase the degree of particle dispersion....... As representative examples, a metal (Pt), an alloy (PtSn), and a metal carbide (beta-Mo2C) were supported on conventional and mesoporous zeolite carriers, respectively, and the degree of particle dispersion was compared by TEM imaging. On conventional zeolites, the supported material aggregated on the outer surface...

  5. Modeling of Highly Instrumented Honeywell Turbofan Engine Tested with Ice Crystal Ingestion in the NASA Propulsion System Laboratory

    Science.gov (United States)

    Veres, Joseph P.; Jorgenson, Philip C. E.; Jones, Scott M.

    2016-01-01

    The Propulsion Systems Laboratory (PSL), an altitude test facility at NASA Glenn Research Center, has been used to test a highly instrumented turbine engine at simulated altitude operating conditions. This is a continuation of the PSL testing that successfully duplicated the icing events that were experienced in a previous engine (serial LF01) during flight through ice crystal clouds, which was the first turbofan engine tested in PSL. This second model of the ALF502R-5A serial number LF11 is a highly instrumented version of the previous engine. The PSL facility provides a continuous cloud of ice crystals with controlled characteristics of size and concentration, which are ingested by the engine during operation at simulated altitudes. Several of the previous operating points tested in the LF01 engine were duplicated to confirm repeatability in LF11. The instrumentation included video cameras to visually illustrate the accretion of ice in the low pressure compressor (LPC) exit guide vane region in order to confirm the ice accretion, which was suspected during the testing of the LF01. Traditional instrumentation included static pressure taps in the low pressure compressor inner and outer flow path walls, as well as total pressure and temperature rakes in the low pressure compressor region. The test data was utilized to determine the losses and blockages due to accretion in the exit guide vane region of the LPC. Multiple data points were analyzed with the Honeywell Customer Deck. A full engine roll back point was modeled with the Numerical Propulsion System Simulation (NPSS) code. The mean line compressor flow analysis code with ice crystal modeling was utilized to estimate the parameters that indicate the risk of accretion, as well as to estimate the degree of blockage and losses caused by accretion during a full engine roll back point. The analysis provided additional validation of the icing risk parameters within the LPC, as well as the creation of models for

  6. Surface and zeta-potentials of silver halide single crystals: pH-dependence in comparison to particle systems

    International Nuclear Information System (INIS)

    Selmani, Atiða; Kallay, Nikola; Preočanin, Tajana; Lützenkirchen, Johannes

    2014-01-01

    We have carried out surface and zeta-potential measurements on AgCl and AgBr single crystals. As for particle systems we find that, surprisingly and previously unnoted, the zeta-potential exhibits pH-dependence, while the surface potential does not. A possible interpretation of these observations is the involvement of water ions in the interfacial equilibria and in particular, stronger affinity of the hydroxide ion compared to the proton. The pH-dependence of the zeta-potential can be suppressed at sufficiently high silver concentrations, which agrees with previous measurements in particle systems where no pH-dependence was found at high halide ion concentrations. The results suggest a subtle interplay between the surface potential determining the halide and silver ion concentrations, and the water ions. Whenever the charge due to the halide and silver ions is sufficiently high, the influence of the proton/hydroxide ion on the zeta-potential vanishes. This might be related to the water structuring at the relevant interfaces which should be strongly affected by the surface potential. Another interesting observation is accentuation of the assumed water ion effect on the zeta-potential at the flat single crystal surfaces compared to the corresponding silver halide colloids. Previous generic MD simulations have indeed predicted that hydroxide ion adsorption is accentuated on flat/rigid surfaces. A thermodynamic model for AgI single crystals was developed to describe the combined effects of iodide, silver and water ions, based on two independently previously published models for AgI (that only consider constituent and background electrolyte ions) and inert surfaces (that only consider water and background electrolyte ions). The combined model correctly predicts all the experimentally observed trends. (paper)

  7. New crystals of the CsHSO{sub 4}–CsH{sub 2}PO{sub 4}–H{sub 2}O system

    Energy Technology Data Exchange (ETDEWEB)

    Makarova, I. P., E-mail: makarova@crys.ras.ru; Grebenev, V. V.; Komornikov, V. A.; Selezneva, E. V. [Russian Academy of Sciences, Shubnikov Institute of Crystallography, Federal Scientific Research Centre “Crystallography and Photonics,” (Russian Federation)

    2016-11-15

    Cs{sub 6}H(HSO{sub 4}){sub 3}(H{sub 2}PO{sub 4}){sub 4} crystals, grown for the first time based on an analysis of the phase diagram of the CsHSO{sub 4}–CsH{sub 2}PO{sub 4}–H{sub 2}O ternary system, have been investigated by structural analysis using synchrotron radiation. The atomic structure of the crystals is determined and its specific features are analyzed.

  8. Crystal structural, magnetic and electrical transport properties of CeKFeMoO6 double perovskite

    International Nuclear Information System (INIS)

    Huo Guoyan; Ren Minghui; Wang Xiaoqing; Zhang Hongrui; Shi Pengfei

    2010-01-01

    The crystal structural, magnetic and electrical transport properties of double perovskite CeKFeMoO 6 have been investigated. The crystal structure of the compound is assigned to the monoclinic system with space group P2 1 /n and its lattice parameters are a=0.55345(3) nm, b=0.56068(2) nm, c=0.78390(1) nm, β=89.874(2). The divergence between zero-field-cooling and field-cooling M-T curves demonstrates the anisotropic behavior. The Curie temperature measured from C p -T curve is about 340 K. Isothermal magnetization curve shows that the saturation and spontaneous magnetization are 1.90 and 1.43 μ B /f.u. at 300 K, respectively. The electrical behavior of the sample shows a semiconductor. The electrical transport behavior can be described by variable range hopping model. Large magnetoresistance, -0.88 and -0.18, can be observed under low magnetic field, 0.5 T, at low and room temperature, respectively.

  9. single crystals

    Indian Academy of Sciences (India)

    2018-05-18

    May 18, 2018 ... Abstract. 4-Nitrobenzoic acid (4-NBA) single crystals were studied for their linear and nonlinear optical ... studies on the proper growth, linear and nonlinear optical ..... between the optic axes and optic sign of the biaxial crystal.

  10. An Electrochemical Quartz Crystal Microbalance Multisensor System Based on Phthalocyanine Nanostructured Films: Discrimination of Musts

    Directory of Open Access Journals (Sweden)

    Celia Garcia-Hernandez

    2015-11-01

    Full Text Available An array of electrochemical quartz crystal electrodes (EQCM modified with nanostructured films based on phthalocyanines was developed and used to discriminate musts prepared from different varieties of grapes. Nanostructured films of iron, nickel and copper phthalocyanines were deposited on Pt/quartz crystals through the Layer by Layer technique by alternating layers of the corresponding phthalocyanine and poly-allylamine hydrochloride. Simultaneous electrochemical and mass measurements were used to study the mass changes accompanying the oxidation of electroactive species present in must samples obtained from six Spanish varieties of grapes (Juan García, Prieto Picudo, Mencía Regadío, Cabernet Sauvignon, Garnacha and Tempranillo. The mass and voltammetric outputs were processed using three-way models. Parallel Factor Analysis (PARAFAC was successfully used to discriminate the must samples according to their variety. Multi-way partial least squares (N-PLS evidenced the correlations existing between the voltammetric data and the polyphenolic content measured by chemical methods. Similarly, N-PLS showed a correlation between mass outputs and parameters related to the sugar content. These results demonstrated that electronic tongues based on arrays of EQCM sensors can offer advantages over arrays of mass or voltammetric sensors used separately.

  11. Dew Point Calibration System Using a Quartz Crystal Sensor with a Differential Frequency Method

    Directory of Open Access Journals (Sweden)

    Ningning Lin

    2016-11-01

    Full Text Available In this paper, the influence of temperature on quartz crystal microbalance (QCM sensor response during dew point calibration is investigated. The aim is to present a compensation method to eliminate temperature impact on frequency acquisition. A new sensitive structure is proposed with double QCMs. One is kept in contact with the environment, whereas the other is not exposed to the atmosphere. There is a thermal conductivity silicone pad between each crystal and a refrigeration device to keep a uniform temperature condition. A differential frequency method is described in detail and is applied to calibrate the frequency characteristics of QCM at the dew point of −3.75 °C. It is worth noting that frequency changes of two QCMs were approximately opposite when temperature conditions were changed simultaneously. The results from continuous experiments show that the frequencies of two QCMs as the dew point moment was reached have strong consistency and high repeatability, leading to the conclusion that the sensitive structure can calibrate dew points with high reliability.

  12. Dew Point Calibration System Using a Quartz Crystal Sensor with a Differential Frequency Method.

    Science.gov (United States)

    Lin, Ningning; Meng, Xiaofeng; Nie, Jing

    2016-11-18

    In this paper, the influence of temperature on quartz crystal microbalance (QCM) sensor response during dew point calibration is investigated. The aim is to present a compensation method to eliminate temperature impact on frequency acquisition. A new sensitive structure is proposed with double QCMs. One is kept in contact with the environment, whereas the other is not exposed to the atmosphere. There is a thermal conductivity silicone pad between each crystal and a refrigeration device to keep a uniform temperature condition. A differential frequency method is described in detail and is applied to calibrate the frequency characteristics of QCM at the dew point of -3.75 °C. It is worth noting that frequency changes of two QCMs were approximately opposite when temperature conditions were changed simultaneously. The results from continuous experiments show that the frequencies of two QCMs as the dew point moment was reached have strong consistency and high repeatability, leading to the conclusion that the sensitive structure can calibrate dew points with high reliability.

  13. Natural gels: crystal-chemistry of short range ordered components in Al, Fe, and Si systems

    International Nuclear Information System (INIS)

    Ildefonse, Ph.; Calas, G.

    1997-01-01

    In this review, the most important inorganic natural gels are presented: opal, aluminosilicate (allophanes) and hydrous iron oxides and silicates. It is demonstrated that natural gels are ordered at the atomic scale. In allophanes, Al is distributed between octahedral and tetrahedral sites. The amount of Al increases as Al/Si ratio decreases. Si-rich allophane have a local structure around Al and Si very different of that is known in kaolinite or halloysite. Transformation of Si-rich allophanes to crystallized minerals implies dissolution-recrystallization processes. On the contrary, in iron silicate with Fe/Si = 0.72, Si and Fe environments are close to those found in nontronite. The gel transformation to Fe-smectite may occur by long range ordering during ageing. In ferric silicate gels, the similarity of local structure around Fe in poorly ordered precursors and what is known in crystallized minerals suggests a solid transformation during ageing. This difference between iron and aluminium is mainly due to the ability of Al to enter both tetrahedral and octahedral sites, while the affinity of iron for octahedral sites is higher at low temperature

  14. Growth and dielectric, mechanical, thermal and etching studies of an organic nonlinear optical L-arginine trifluoroacetate (LATF) single crystal

    International Nuclear Information System (INIS)

    Arjunan, S.; Mohan Kumar, R.; Mohan, R.; Jayavel, R.

    2008-01-01

    L-arginine trifluoroacetate, an organic nonlinear optical material, has been synthesized from aqueous solution. Bulk single crystal of dimension 57 mm x 5 mm x 3 mm has been grown by temperature lowering technique. Powder X-ray diffraction studies confirmed the monoclinic structure of the grown L-arginine trifluoroacetate crystal. Linear optical property of the grown crystal has been studied by UV-vis spectrum. Dielectric response of the L-arginine trifluoroacetate crystal was analysed for different frequencies and temperatures in detail. Microhardness study on the sample reveals that the crystal possesses relatively higher hardness compared to many organic crystals. Thermal analyses confirmed that the L-arginine trifluoroacetate material is thermally stable upto 212 deg. C. The etching studies have been performed to assess the perfection of the L-arginine trifluoroacetate crystal. Kurtz powder second harmonic generation test confirms the nonlinear optical properties of the as-grown L-arginine trifluoroacetate crystal

  15. Monoclinic superstructure of Pr{sub 3}Rh{sub 4}Ge{sub 4}

    Energy Technology Data Exchange (ETDEWEB)

    Vosswinkel, Daniel; Hoffmann, Rolf-Dieter; Greiwe, Magnus; Eul, Matthias; Poettgen, Rainer [Muenster Univ. (Germany). Inst. fuer Anorganische und Analytische Chemie

    2016-07-01

    Pr{sub 3}Rh{sub 4}Ge{sub 4} was synthesized by melting of the elements in an arc-melting furnace followed by annealing in a sealed tantalum ampoule in a muffle furnace. Structure refinement was based on temperature dependent single-crystal X-ray diffractometer data. At ambient temperature Pr{sub 3}Rh{sub 4}Ge{sub 4} adopts the U{sub 3}Ni{sub 4}Si{sub 4} type structure with strongly enhanced anisotropic displacement parameters for Rh1. Below 230 K additional reflections start to appear and at 110 K the structure could be described with the (3+1)D superspace group I2/m(α0γ)00; α=1/2, γ=1/2; (Z=2). This commensurately modulated structure could be refined with 1448 F{sup 2} values, 39 variables and residuals of wR=0.0417 for the main reflections and wR=0.1520 for the satellites of 1{sup st} order, [a=408.36(2), b=421.12(3) and c=2504.4(2) pm]. The commensurate description could be transformed to a 3D supercell with space group A2/m and Z=4: a=816.72(2), b=421.12(3), c=2537.5(1) pm, β=99.26(1) , 1448 F{sup 2} values, 69 variables and wR=0.0499. The relation of the U{sub 3}Ni{sub 4}Si{sub 4} type structure, the (3+1)D modulated and the 3D supercell is discussed on the basis of a group-subgroup scheme. Temperature dependent magnetic susceptibility data reveal Curie-Weiss paramagnetism with an experimental moment of 3.72(2) μ{sub B}/Pr atom and a Weiss constant of -12.6(5) K. No magnetic ordering is evident down to 3 K.

  16. X-Ray Diffraction and μ-Raman Investigation of the Monoclinic-Orthorhombic Phase Transition in Th1-xUx(C2O4)2. 2H2O Solid Solutions

    International Nuclear Information System (INIS)

    Clavier, N.; Dacheux, N.; Clavier, N.; Hingant, N.; Dacheux, N.; Barre, N.; Rivenet, M.; Obbade, S.; Abraham, F.

    2010-01-01

    A complete Th 1-x U x (C 2 O 4 ) 2 . 2H 2 O solid solution was prepared by mild hydrothermal synthesis from a mixture of hydrochloric solutions containing cations and oxalic acid. The crystal structure has been solved from twinned single crystals for x=0, 0. 5, and 1 with monoclinic symmetry, space group C2/c, leading to unit cell parameters of a ≅ to 10. 5 Angstroms, b ≅ 8. 5 Angstrom, and c ≅ 9. 6 Angstrom. The crystal structure consists of a two-dimensional arrangement of actinide centers connected through bis-bidentate oxalate ions forming squares. The actinide metal is coordinated by eight oxygen atoms from four oxalate entities and two water oxygen atoms forming a bi-capped square anti-prism. The connection between the layers is assumed by hydrogen bonds between the water molecules and the oxygen of oxalate of an adjacent layer. Under these conditions, the unit cell contains two independent oxalate ions. From high-temperature μ-Raman and X-ray diffraction studies, the compounds were found to undergo a transition to an orthorhombic form (space group Ccca). The major differences in the structural arrangement concern the symmetry of uranium, which decreases from C2 to D2, leading to a unique oxalate group. Consequently, the ν s (C-O) double band observed in the Raman spectra recorded at room temperature turned into a singlet. This transformation was then used to make the phase transition temperature more precise as a function of the uranium content of the sample. (authors)

  17. X-Ray diffraction and mu-Raman investigation of the monoclinic-orthorhombic phase transition in Th(1-x)U(x)(C(2)O(4))(2).2H(2)O solid solutions.

    Science.gov (United States)

    Clavier, Nicolas; Hingant, Nina; Rivenet, Murielle; Obbade, Saïd; Dacheux, Nicolas; Barré, Nicole; Abraham, Francis

    2010-02-15

    A complete Th(1-x)U(x)(C(2)O(4))(2).2H(2)O solid solution was prepared by mild hydrothermal synthesis from a mixture of hydrochloric solutions containing cations and oxalic acid. The crystal structure has been solved from twinned single crystals for x = 0, 0.5, and 1 with monoclinic symmetry, space group C2/c, leading to unit cell parameters of a approximately 10.5 A, b approximately 8.5 A, and c approximately 9.6 A. The crystal structure consists of a two-dimensional arrangement of actinide centers connected through bis-bidentate oxalate ions forming squares. The actinide metal is coordinated by eight oxygen atoms from four oxalate entities and two water oxygen atoms forming a bicapped square antiprism. The connection between the layers is assumed by hydrogen bonds between the water molecules and the oxygen of oxalate of an adjacent layer. Under these conditions, the unit cell contains two independent oxalate ions. From high-temperature mu-Raman and X-ray diffraction studies, the compounds were found to undergo a transition to an orthorhombic form (space group Ccca). The major differences in the structural arrangement concern the symmetry of uranium, which decreases from C2 to D2, leading to a unique oxalate group. Consequently, the nu(s)(C-O) double band observed in the Raman spectra recorded at room temperature turned into a singlet. This transformation was then used to make the phase transition temperature more precise as a function of the uranium content of the sample.

  18. Crystallization and preliminary X-ray diffraction analysis of a cold-adapted catalase from Vibrio salmonicida

    International Nuclear Information System (INIS)

    Riise, Ellen Kristin; Lorentzen, Marit Sjo; Helland, Ronny; Willassen, Nils Peder

    2005-01-01

    Monoclinic (P2 1 ) crystals of a His-tagged form of V. salmonicida catalase without cofactor diffract X-rays to 1.96 Å. Catalase (EC 1.11.1.6) catalyses the breakdown of hydrogen peroxide to water and molecular oxygen. Recombinant Vibrio salmonicida catalase (VSC) possesses typical cold-adapted features, with higher catalytic efficiency, lower thermal stability and a lower temperature optimum than its mesophilic counterpart from Proteus mirabilis. Crystals of VSC were produced by the hanging-drop vapour-diffusion method using ammonium sulfate as precipitant. The crystals belong to the monoclinic space group P2 1 , with unit-cell parameters a = 98.15, b = 217.76, c = 99.28 Å, β = 110.48°. Data were collected to 1.96 Å and a molecular-replacement solution was found with eight molecules in the asymmetric unit

  19. Crystallization and preliminary X-ray diffraction analysis of a cold-adapted catalase from Vibrio salmonicida

    Energy Technology Data Exchange (ETDEWEB)

    Riise, Ellen Kristin [The Norwegian Structural Biology Centre, Faculty of Science, University of Tromsø, N-9037 Tromsø (Norway); Lorentzen, Marit Sjo [Department of Molecular Biotechnology, Institute of Medical Biology, Faculty of Medicine, University of Tromsø, N-9037 Tromsø (Norway); Helland, Ronny [The Norwegian Structural Biology Centre, Faculty of Science, University of Tromsø, N-9037 Tromsø (Norway); Willassen, Nils Peder, E-mail: nilspw@fagmed.uit.no [The Norwegian Structural Biology Centre, Faculty of Science, University of Tromsø, N-9037 Tromsø (Norway); Department of Molecular Biotechnology, Institute of Medical Biology, Faculty of Medicine, University of Tromsø, N-9037 Tromsø (Norway)

    2006-01-01

    Monoclinic (P2{sub 1}) crystals of a His-tagged form of V. salmonicida catalase without cofactor diffract X-rays to 1.96 Å. Catalase (EC 1.11.1.6) catalyses the breakdown of hydrogen peroxide to water and molecular oxygen. Recombinant Vibrio salmonicida catalase (VSC) possesses typical cold-adapted features, with higher catalytic efficiency, lower thermal stability and a lower temperature optimum than its mesophilic counterpart from Proteus mirabilis. Crystals of VSC were produced by the hanging-drop vapour-diffusion method using ammonium sulfate as precipitant. The crystals belong to the monoclinic space group P2{sub 1}, with unit-cell parameters a = 98.15, b = 217.76, c = 99.28 Å, β = 110.48°. Data were collected to 1.96 Å and a molecular-replacement solution was found with eight molecules in the asymmetric unit.

  20. Automation in biological crystallization.

    Science.gov (United States)

    Stewart, Patrick Shaw; Mueller-Dieckmann, Jochen

    2014-06-01

    Crystallization remains the bottleneck in the crystallographic process leading from a gene to a three-dimensional model of the encoded protein or RNA. Automation of the individual steps of a crystallization experiment, from the preparation of crystallization cocktails for initial or optimization screens to the imaging of the experiments, has been the response to address this issue. Today, large high-throughput crystallization facilities, many of them open to the general user community, are capable of setting up thousands of crystallization trials per day. It is thus possible to test multiple constructs of each target for their ability to form crystals on a production-line basis. This has improved success rates and made crystallization much more convenient. High-throughput crystallization, however, cannot relieve users of the task of producing samples of high quality. Moreover, the time gained from eliminating manual preparations must now be invested in the careful evaluation of the increased number of experiments. The latter requires a sophisticated data and laboratory information-management system. A review of the current state of automation at the individual steps of crystallization with specific attention to the automation of optimization is given.

  1. An Initial Study of the Fundamentals of Ice Crystal Icing Physics in the NASA Propulsion Systems Laboratory

    Science.gov (United States)

    Struk, Peter M.; Ratvasky, Thomas P.; Bencic, Timothy J.; Van Zante, Judith F.; King, Michael C.; Tsao, Jen-Ching; Bartkus, Tadas P.

    2017-01-01

    This paper presents results from an initial study of the fundamental physics of ice-crystal ice accretion using the NASA Propulsion Systems Lab (PSL). Ice accretion due to the ingestion of ice-crystals is being attributed to numerous jet-engine power-loss events. The NASA PSL is an altitude jet-engine test facility which has recently added a capability to inject ice particles into the flow. NASA is evaluating whether this facility, in addition to full-engine and motor-driven-rig tests, can be used for more fundamental ice-accretion studies that simulate the different mixed-phase icing conditions along the core flow passage of a turbo-fan engine compressor. The data from such fundamental accretion tests will be used to help develop and validate models of the accretion process. The present study utilized a NACA0012 airfoil. The mixed-phase conditions were generated by partially freezing the liquid-water droplets ejected from the spray bars. This paper presents data regarding (1) the freeze out characteristics of the cloud, (2) changes in aerothermal conditions due to the presence of the cloud, and (3) the ice accretion characteristics observed on the airfoil model. The primary variable in this test was the PSL plenum humidity which was systematically varied for two duct-exit-plane velocities (85 and 135 ms) as well as two particle size clouds (15 and 50 m MVDi). The observed clouds ranged from fully glaciated to fully liquid, where the liquid clouds were at least partially supercooled. The air total temperature decreased at the test section when the cloud was activated due to evaporation. The ice accretions observed ranged from sharp arrow-like accretions, characteristic of ice-crystal erosion, to cases with double-horn shapes, characteristic of supercooled water accretions.

  2. Structural and optical properties of new organic crystal 1-[4-(methylsulfanyl) phenyl]-3-(2,4,5-trimethoxyphenyl) prop-2-en-1-One for optical limiting applications

    Science.gov (United States)

    Raghavendra, S.; Anil Kumar, K. V.; Chandra Shekhara Shetty, T.; Dharmaprakash, S. M.

    2014-09-01

    A new organic crystal belonging to chalcone family 1-[4-(methylsulfanyl) phenyl]-3-(2,4,5-trimethoxyphenyl) prop-2-en-1-One (4MSTP) with molecular formula C19H20O4S has been synthesized by Claisen Schimidt condensation method. 4MSTP was crystallized by slow evaporation technique using methanol solution at ambient temperature. Crystals of 4MSTP were characterized by Fourier transform infrared (FTIR) spectroscopy, NMR spectroscopy, single crystal and powder X-ray diffraction (XRD) technique, thermal analysis and UV-Vis spectroscopy. Nonlinear optical properties of 4MSTP crystals were investigated using Nd:YAG laser at 532 nm wavelength. The presence of functional groups were confirmed by FTIR and the structural elucidation was done using proton and carbon NMR spectral analysis. The X-ray diffraction peaks are indexed by the least square fit method. From the single crystal XRD study it is found that 4MSTP crystallizes in monoclinic system with a centro symmetric space group P21/c. The unit cell parameters of the crystal are: a = 19.2413(6) Å, b = 8.9504(3) Å, c = 10.3608(4) Å, α = 90°, β = 104.45°(2) and γ = 90°. Linear optical studies were carried out using UV visible spectral technique. The studies revealed that the 4MSTP crystals can be exploited for the nonlinear optical applications. TGA-DSC experiments indicated that the melting point of the material is 165.91 °C and the crystals showed absence of phase transition before melting point. Calculated excited state absorption (σex) is greater than the ground state absorption (σg) and thus the condition for Reverse Saturable Absorption (RSA) is achieved in 4MSTP. The open aperture Z-Scan curve showed minimum transmittance at the focus and hence 4MSTP crystals have maximum nonlinear absorption. The variation of nonlinear transmission with input intensity of laser showed that 4MSTP crystals can be used as an optical limiter.

  3. Method and algorithm for efficient calibration of compressive hyperspectral imaging system based on a liquid crystal retarder

    Science.gov (United States)

    Shecter, Liat; Oiknine, Yaniv; August, Isaac; Stern, Adrian

    2017-09-01

    Recently we presented a Compressive Sensing Miniature Ultra-spectral Imaging System (CS-MUSI)1 . This system consists of a single Liquid Crystal (LC) phase retarder as a spectral modulator and a gray scale sensor array to capture a multiplexed signal of the imaged scene. By designing the LC spectral modulator in compliance with the Compressive Sensing (CS) guidelines and applying appropriate algorithms we demonstrated reconstruction of spectral (hyper/ ultra) datacubes from an order of magnitude fewer samples than taken by conventional sensors. The LC modulator is designed to have an effective width of a few tens of micrometers, therefore it is prone to imperfections and spatial nonuniformity. In this work, we present the study of this nonuniformity and present a mathematical algorithm that allows the inference of the spectral transmission over the entire cell area from only a few calibration measurements.

  4. Crystallization Kinetics of Barium and Strontium Aluminosilicate Glasses of Feldspar Composition

    Science.gov (United States)

    Hyatt, Mark J.; Bansal, Narottam P.

    1994-01-01

    Crystallization kinetics of BaO.Al2O3.2SiO2 (BAS) and SrO.Al2O3.2SiO2 (SAS) glasses in bulk and powder forms have been studied by non-isothermal differential scanning calorimetry (DSC). The crystal growth activation energies were evaluated to be 473 and 451 kJ/mol for bulk samples and 560 and 534 kJ/mol for powder specimens in BAS and SAS glasses, respectively. Development of crystalline phases on thermal treatments of glasses at various temperatures has been followed by powder x-ray diffraction. Powder samples crystallized at lower temperatures than the bulk and the crystallization temperature was lower for SAS glass than BAS. Crystallization in both glasses appeared to be surface nucleated. The high temperature phase hexacelsian, MAl2Si2O8 (M = Ba or Sr), crystallized first by nucleating preferentially on the glass surface. Also, monoclinic celsian does not nucleate directly in the glass, but is formed at higher temperatures from the transformation of the metastable hexagonal phase. In SAS the transformation to monoclinic celsian occurred rapidly after 1 h at 1100 C. In contrast, in BAS this transformation is sluggish and difficult and did not go to completion even after 10 h heat treatment at 1400 C. The crystal growth morphologies in the glasses have been observed by optical microscopy. Some of the physical properties of the two glasses are also reported.

  5. Photopyroelectric Calorimetry Investigations of 8CB Liquid Crystal-Microemulsion System

    Science.gov (United States)

    Paoloni, S.; Zammit, U.; Mercuri, F.

    2018-02-01

    In this work, the photopyroelectric technique has been used to investigate the phase transitions in a liquid crystal microemulsion by combining the simultaneous high temperature resolution thermal diffusivity measurements and optical polarization microscopy observations. It has been found that, during the conversion from the isotropic phase into the nematic one, the micelles are expelled from the nematic domains and remain confined in islands of isotropic material which survive down to the smectic temperature range. A hysteresis in the thermal diffusivity profiles between heating and cooling run over the isotropic-nematic transition temperature range has been observed which has been ascribed to the different micelles distribution into the sample volume during cooling and heating runs. Finally, the almost bulk-like behavior of the thermal diffusivity over the nematic-smectic phase transition confirms that a significant fraction of the micelles are expelled during the nucleation of the nematic phase.

  6. Crystal structure of 200 K-superconducting phase in sulfur hydride system

    Energy Technology Data Exchange (ETDEWEB)

    Einaga, Mari; Sakata, Masafumi; Ishikawa, Takahiro; Shimizu, Katsuya [KYOKUGEN, Graduate School of Engineering Science, Osaka Univ. (Japan); Eremets, Mikhail; Drozdov, Alexander; Troyan, Ivan [Max Planck Institut fuer Chemie, Mainz (Germany); Hirao, Naohisa; Ohishi, Yasuo [JASRI/SPring-8, Hyogo (Japan)

    2016-07-01

    Superconductivity with the critical temperature T{sub c} above 200 K has been recently discovered by compression of H{sub 2}S (or D{sub 2}S) under extreme pressure. It was proposed that these materials decompose under high pressure to elemental sulfur and hydride with higher content of hydrogen which is responsible for the high temperature superconductivity. In this study, we have investigated that the crystal structure of the superconducting compressed H{sub 2}S and D{sub 2}S by synchrotron x-ray diffraction measurements combined with electrical resistance measurements at room and low temperatures. We found that the superconducting phase is in good agreement with theoretically predicted body-centered cubic structure, and coexists with elemental sulfur, which claims that the formation of 3H{sub 2}S → 2H{sub 3}S + S is occured under high pressure.

  7. Functional organic materials based on polymerized liquid-crystal monomers: supramolecular hydrogen-bonded systems.

    Science.gov (United States)

    Broer, Dirk J; Bastiaansen, Cees M W; Debije, Michael G; Schenning, Albertus P H J

    2012-07-16

    Functional organic materials are of great interest for a variety of applications. To obtain precise functional properties, well-defined hierarchically ordered supramolecular materials are crucial. The self-assembly of liquid crystals has proven to be an extremely useful tool in the development of well-defined nanostructured materials. We have chosen the illustrative example of photopolymerizable hydrogen-bonding mesogens to show that a wide variety of functional materials can be made from a relatively simple set of building blocks. Upon mixing these compounds with other reactive mesogens, nematic, chiral nematic, and smectic or columnar liquid-crystalline phases can be formed that can be applied as actuators, sensors and responsive reflectors, and nanoporous membranes, respectively. Copyright © 2012 WILEY-VCH Verlag GmbH & Co. KGaA, Weinheim.

  8. Peierls–Nabarro stresses of dislocations in monoclinic cyclotetramethylene tetranitramine (β-HMX)

    Science.gov (United States)

    Pal, Anirban; Picu, Catalin R.

    2018-06-01

    HMX (cyclotetramethylene tetranitramine) is an energetic material which releases substantial amounts of energy upon decomposition. The role of defects and deformation in causing reaction initiation was discussed in the literature but remains insufficiently understood. In this work, we identify, using computational methods, the slip systems which are potentially active in β-HMX and rank them in terms of their propensity for slip. To this end, we develop first a tentative ranking based on the degree of steric hindrance associated with slip. This is quantified using a geometric analog of the γ-surface. Further, we use atomistic models to compute the Peierls–Nabarro (PN) stress for the motion of dislocations in the slip systems with smallest degree of steric hindrance. A complex mechanical behavior is observed, including strong slip asymmetry, twinning and cleavage. The five systems with the lowest PN stress are (011)[01\\bar{1}], (011)[100], (101)[010], (101)[10\\bar{1}] and (021)[100]. We conclude that the material has enough slip systems available for supporting a generalized state of plastic strain provided the twinning system (101)[10\\bar{1}] is taken into consideration and that the resolved shear stress is at least 260 MPa.

  9. Monomial Crystals and Partition Crystals

    Science.gov (United States)

    Tingley, Peter

    2010-04-01

    Recently Fayers introduced a large family of combinatorial realizations of the fundamental crystal B(Λ0) for ^sln, where the vertices are indexed by certain partitions. He showed that special cases of this construction agree with the Misra-Miwa realization and with Berg's ladder crystal. Here we show that another special case is naturally isomorphic to a realization using Nakajima's monomial crystal.

  10. Tunable Crystal-to-Crystal Phase Transition in a Cadmium Halide Chain Polymer

    Directory of Open Access Journals (Sweden)

    Ulli Englert

    2011-07-01

    Full Text Available The chain polymer [{Cd(μ-X2py2}1∞] (X = Cl, Br; py = pyridine undergoes a fully reversible phase transition between a monoclinic low-temperature and an orthorhombic high-temperature phase. The transformation can be directly monitored in single crystals and can be confirmed for the bulk by powder diffraction. The transition temperature can be adjusted by tuning the composition of the mixed-halide phase: Transition temperatures between 175 K up to the decomposition of the material at ca. 350 K are accessible. Elemental analysis, ion chromatography and site occupancy refinements from single-crystal X-ray diffraction agree with respect to the stoichiometric composition of the samples.

  11. Growth, structure and spectral properties of Dy3+-doped Li3Ba2La3(MoO4)8 crystal for potential use in solid-state yellow lasers

    International Nuclear Information System (INIS)

    Song, Mingjun; Wu, Mingyan; Zhou, Weiwei; Zhou, Xiaojing; Wei, Bo; Wang, Guofu

    2014-01-01

    Highlights: • Dy 3+ :Li 3 Ba 2 La 3 (MoO 4 ) 8 crystal was grown by the top seeded solution growth method. • The morphology, structure and spectral properties of the crystal were studied. • The main spectroscopic parameters were calculated by J–O theory and F–L formula. • The fluorescence dynamics was analyzed based on the Inokuti–Hirayama (I–H) model. • Comparisons with other reported crystals were made and the prospect was concluded. - Abstract: Dy 3+ :Li 3 Ba 2 La 3 (MoO 4 ) 8 crystal has been grown by the top seeded solution growth (TSSG) method from a flux of Li 2 MoO 4 and its morphology, structure and spectral properties were investigated. The crystal crystallizes in the monoclinic system with the space group C2/c, and the unit cell parameters are a = 5.3091(5), b = 13.0211(11), c = 19.3301(15), β = 90.891(7)°, V = 1336.1(2) Å 3 . Based on the Judd–Ofelt (J–O) theory and the Füchtbauer–Ladenburg (F–L) formula, the main spectroscopic parameters of Dy 3+ :Li 3 Ba 2 La 3 (MoO 4 ) 8 crystal, including the intensity parameters Ω t (t = 2, 4, 6), spontaneous emission probabilities, radiative lifetimes and emission cross sections were calculated and analyzed. The room temperature decay curve was analyzed through the frame work of the Inokuti–Hirayama (I–H) model and the results shows that electric dipole–dipole interaction is responsible for the energy transfer processes in Dy 3+ :Li 3 Ba 2 La 3 (MoO 4 ) 8 crystal

  12. Cloning, purification, crystallization and preliminary crystallographic analysis of SecA from Enterococcus faecalis

    International Nuclear Information System (INIS)

    Meining, Winfried; Scheuring, Johannes; Fischer, Markus; Weinkauf, Sevil

    2006-01-01

    SecA ATPase from E. faecalis has been cloned, overexpressed, purified and crystallized. Crystals belong to space group C2 and diffract to 2.4 Å resolution. The gene coding for SecA from Enterococcus faecalis was cloned and overexpressed in Escherichia coli. In this protein, the lysine at position 6 was replaced by an asparagine in order to reduce sensitivity towards proteases. The modified protein was purified and crystallized. Crystals diffracting to 2.4 Å resolution were obtained using the vapour-diffusion technique. The crystals belong to the monoclinic space group C2, with unit-cell parameters a = 203.4, b = 49.8, c = 100.8 Å, α = γ = 90.0, β = 119.1°. A selenomethionine derivative was prepared and is currently being tested in crystallization trials

  13. Human tRNAGly acceptor-stem microhelix: crystallization and preliminary X-ray diffraction analysis at 1.2 Å resolution

    International Nuclear Information System (INIS)

    Förster, Charlotte; Szkaradkiewicz, Karol; Perbandt, Markus; Brauer, Arnd B. E.; Borowski, Tordis; Fürste, Jens P.; Betzel, Christian; Erdmann, Volker A.

    2007-01-01

    The human tRNA Gly acceptor-stem microhelix was crystallized and preliminary X-ray diffraction analysis revealed diffraction to a resolution of up to 1.2 Å. The major dissimilarities between the eukaryotic/archaebacterial-type and eubacterial-type glycyl-tRNA synthetase systems (GlyRS; class II aminoacyl-tRNA synthetases) represent an intriguing example of evolutionarily divergent solutions to similar biological functions. The differences in the identity elements of the respective tRNA Gly systems are located within the acceptor stem and include the discriminator base U73. In the present work, the human tRNA Gly acceptor-stem microhelix was crystallized in an attempt to analyze the structural features that govern the correct recognition of tRNA Gly by the eukaryotic/archaebacterial-type glycyl-tRNA synthetase. The crystals of the human tRNA Gly acceptor-stem helix belong to the monoclinic space group C2, with unit-cell parameters a = 37.12, b = 37.49, c = 30.38 Å, α = γ = 90, β = 113.02°, and contain one molecule per asymmetric unit. A high-resolution data set was acquired using synchrotron radiation and the data were processed to 1.2 Å resolution

  14. Precipitation hardening of Zn0.1 at.%Ti single crystals deformed on the (0 0 0 1) system

    International Nuclear Information System (INIS)

    Boczkal, G.; Mikulowski, B.

    2004-01-01

    The mechanical properties (the critical resolved shear stress - CRSS, the work-hardening coefficient - θ A ) and a thermodynamic parameter (the activation volume--V*) have been studied in single crystals of Zn0.1 at.%Ti. The sample orientation allowed slip on the (0 0 0 1) system over a large range of strain. The investigations were conducted on samples which were both heat treated and not. The investigations were made using compression and stress relaxation tests in the range of easy glide at temperatures from 77 to 493 K. The single crystals appear to be hardened by precipitates while Ti solubility in Zn is negligible. Two types of the precipitates have been identified by TEM and microanalysis; very small precipitates were located uniformly in the matrix, and large needle-shaped obstacles with size of the order of 0.1 mm on the (0 0 0 1) orientation. The CRSS and the θ A showed a strong dependence on the temperature. The determined values of the CRSS were in the range of 4 MPa for 493 K to 12 MPa for 77 K. The obtained values of the activation volume V* were in the range of (10-110) x 10 -16 cm 3 and it was strongly dependent on the temperature and the stress at the beginning of relaxation. This value is attributed to small precipitates which are barriers for dislocation movement

  15. A sodium gadolinium phosphate with two different types of tunnel structure: Synthesis, crystal structure, and optical properties of Na3GdP2O8

    International Nuclear Information System (INIS)

    Fang, M.; Cheng, W.-D.; Zhang, H.; Zhao, D.; Zhang, W.-L.; Yang, S.-L.

    2008-01-01

    A sodium gadolinium phosphate crystal, Na 3 GdP 2 O 8 , has been synthesized by a high-temperature solution reaction, and it exhibits a new structural family of the alkali-metal-rare-earth phosphate system. Although many compounds with formula M 3 LnP 2 O 8 have been reported, but they were shown to be orthorhombic [R. Salmon, C. Parent, M. Vlasse, G. LeFlem, Mater. Res. Bull. 13 (1978) 439] rather than monoclinic as shown in this paper. Single-crystal X-ray diffraction analysis shows the structure to be monoclinic with space group C2/c and the cell parameters: a=27.55 (25), b=5.312 (4), c=13.935(11) A, β=91.30(1) o , and V=2038.80 A 3 , Z=4. Its structure features a three-dimensional GdP 2 O 8 3- anionic framework with two different types of interesting tunnels at where Na atoms are located by different manners. The framework is constructed by Gd polyhedra and isolated PO 4 tetrahedra. It is different from the structure of K 3 NdP 2 O 8 [R. Salmon, C. Parent, M. Vlasse, G. LeFlem, Mater. Res. Bull. 13 (1978) 439] with space group P2 1 /m that shows only one type of tunnel. The emission spectrum and the absorption spectrum of the compound have been investigated. Additionally, the calculations of band structure, density of states, dielectric constants, and refractive indexes have been also performed with the density functional theory method. The obtained results tend to support the experimental data. - Graphical abstract: Projection of the structure of Na 3 GdP 2 O 8 with a unit cell edge along the b-axis. The Na-O bonds are omitted for clarity

  16. Crystallization and preliminary X-ray diffraction analysis of BipD, a virulence factor from Burkholderia pseudomallei

    Energy Technology Data Exchange (ETDEWEB)

    Knight, M. J.; Ruaux, A.; Mikolajek, H.; Erskine, P. T.; Gill, R.; Wood, S. P. [School of Biological Sciences, University of Southampton, Bassett Crescent East, Southampton SO16 7PX (United Kingdom); Wood, M. [Institute of Animal Health, Division of Environmental Microbiology, Institute for Animal Health, Compton Laboratory, Berkshire RG20 7NN (United Kingdom); Cooper, J. B., E-mail: j.b.cooper@soton.ac.uk [School of Biological Sciences, University of Southampton, Bassett Crescent East, Southampton SO16 7PX (United Kingdom)

    2006-08-01

    BipD is likely to be a component of a type-III protein secretion system (TTSS) in B. pseudomallei. Native and selenomethionyl-BipD proteins have been expressed and crystals have been obtained which diffract to 2.1 Å. Burkholderia pseudomallei, the causative agent of melioidosis, possesses a protein-secretion apparatus that is similar to those found in Salmonella and Shigella. A major function of these secretion systems is to secrete virulence-associated proteins into target cells of the host organism. The BipD gene of B. pseudomallei encodes a secreted virulence factor that is similar in sequence and most likely functionally analogous to IpaD from Shigella and SipD from Salmonella. Thus, the BipD protein is likely to be a component of a type III protein-secretion system (TTSS) in B. pseudomallei. Proteins in the same class as BipD, such as IpaD and SipD, are thought to act as extracellular chaperones to help the hydrophobic translocator proteins enter the target cell membrane, where they form a pore and might even link the translocon pore with the secretion needle. There is evidence that the translocator proteins also bind an integrin which stimulates actin-mediated insertion of the bacterium into the host-cell membrane. Native BipD has been crystallized in a monoclinic crystal form that diffracts X-rays to 2.5 Å resolution. BipD protein which incorporates selenomethionine (SeMet-BipD) has also been expressed and forms crystals which diffract to a higher resolution of 2.1 Å.

  17. Crystallization and preliminary X-ray diffraction analysis of BipD, a virulence factor from Burkholderia pseudomallei

    International Nuclear Information System (INIS)

    Knight, M. J.; Ruaux, A.; Mikolajek, H.; Erskine, P. T.; Gill, R.; Wood, S. P.; Wood, M.; Cooper, J. B.

    2006-01-01

    BipD is likely to be a component of a type-III protein secretion system (TTSS) in B. pseudomallei. Native and selenomethionyl-BipD proteins have been expressed and crystals have been obtained which diffract to 2.1 Å. Burkholderia pseudomallei, the causative agent of melioidosis, possesses a protein-secretion apparatus that is similar to those found in Salmonella and Shigella. A major function of these secretion systems is to secrete virulence-associated proteins into target cells of the host organism. The BipD gene of B. pseudomallei encodes a secreted virulence factor that is similar in sequence and most likely functionally analogous to IpaD from Shigella and SipD from Salmonella. Thus, the BipD protein is likely to be a component of a type III protein-secretion system (TTSS) in B. pseudomallei. Proteins in the same class as BipD, such as IpaD and SipD, are thought to act as extracellular chaperones to help the hydrophobic translocator proteins enter the target cell membrane, where they form a pore and might even link the translocon pore with the secretion needle. There is evidence that the translocator proteins also bind an integrin which stimulates actin-mediated insertion of the bacterium into the host-cell membrane. Native BipD has been crystallized in a monoclinic crystal form that diffracts X-rays to 2.5 Å resolution. BipD protein which incorporates selenomethionine (SeMet-BipD) has also been expressed and forms crystals which diffract to a higher resolution of 2.1 Å

  18. Non-isothermal Crystallization, Thermal Stability, and Mechanical Performance of Poly(L-lactic acid/Barium Phenylphosphonate Systems

    Directory of Open Access Journals (Sweden)

    Cai Yan-Hua

    2017-11-01

    Full Text Available The introduction of a nucleating agent in semi-crystalline polymers is a frequently utilized way to improve the crystallization performance, and the use of a nucleating agent has a very great effect on the performance of the polymer in other areas including thermal stability and mechanical properties. In this investigation, barium phenylphosphonate (BaP was prepared as a crystallization accelerator for Poly(L-lactic acid (PLLA, and the non-isothermal crystallization behavior, thermal stability, and mechanical properties of PLLA modified by BaP were investigated using differential scanning calorimetry (DSC, X-ray diffraction (XRD, thermogravimetric analysis (TGA, and electronic tensile testing. Non-isothermal crystallization analysis showed that the BaP could significantly accelerate the crystallization of PLLA, and the non-isothermal crystallization peak shifted to a higher temperature with increasing concentration of BaP, however, the corresponding crystallization peak became wider. XRD results after non-isothermal crystallization confirmed the non-isothermal crystallization DSC results. Additionally, the addition of BaP did not change the crystal form of PLLA. A comparative study on thermal stability indicated that BaP decreased the onset decomposition temperature of PLLA, resulting from the formation of more tiny and imperfect crystals. Whereas the influence of BaP on the thermal decomposition profile of PLLA was negligible. In terms of mechanical properties, the tensile strength and elastic modulus of PLLA/BaP increased compared to the virgin PLLA, unfortunately, the elongation at break decreased.

  19. Phononic crystals fundamentals and applications

    CERN Document Server

    Adibi, Ali

    2016-01-01

    This book provides an in-depth analysis as well as an overview of phononic crystals. This book discusses numerous techniques for the analysis of phononic crystals and covers, among other material, sonic and ultrasonic structures, hypersonic planar structures and their characterization, and novel applications of phononic crystals. This is an ideal book for those working with micro and nanotechnology, MEMS (microelectromechanical systems), and acoustic devices. This book also: Presents an introduction to the fundamentals and properties of phononic crystals Covers simulation techniques for the analysis of phononic crystals Discusses sonic and ultrasonic, hypersonic and planar, and three-dimensional phononic crystal structures Illustrates how phononic crystal structures are being deployed in communication systems and sensing systems.

  20. Characteristic Ligand-Induced Crystal Forms of HIV-1 Protease Complexes: A Novel Discovery of X-Ray Crystallography

    International Nuclear Information System (INIS)

    Olajuyigbe, Folasade M.; Geremia, Silvano

    2009-10-01

    Mixtures of saquinavir (SQV) and ritonavir (RTV) were cocrystallized with HIV-1 protease (PR) in an attempt to compare their relative potencies using a crystallographic approach and factors responsible for the respective crystal forms obtained were examined. The mixture ratio of the SQV/RTV was in the range of 1:1 to 1:50 with increasing concentration of dimethyl sulphoxide (DMSO) used. Two crystal forms of PR complexes were obtained. At concentrations of 0.8 and 1.2 % DMSO using 1:1 and 1:15 ratios of SQV/RTV, the crystal form was monoclinic while increasing the concentration of DMSO to 3.2 and 5.0% using 1:15 and 1:50 ratios of SQV/RTV, the orthorhombic crystal form was obtained. The high resolution X-ray crystal structures of the PR/ inhibitor complexes reveal that crystal forms with respective space groups are dependent on the occupancy of either SQV or RTV in the active site of the PR. The occupancy of either of the PR inhibitors in the active site of PR has interestingly demonstrated unique cooperativity effects in crystallization of protein-ligand complexes. The crystal forms obtained were also related to the concentration of DMSO and ammonium sulphate in crystallization, and storage conditions of purified PR. Surprisingly, the relative occupancies of these inhibitors in the active site suggested a competition between the two inhibitors which were not inhibition constants related. Analysis of the structures in both crystal forms show no difference in DMSO content but at higher concentration of DMSO (3.2 - 5.0%) in the orthorhombic crystal forms, there were protein-sulphate interactions which were absent in the monoclinic forms with lower concentration (0.8 - 1.2%) of DMSO. This work has clearly demonstrated that there is cooperativity in crystallization and the conditions of crystallization influence specific intermolecular contacts in crystal packing (crystal form). (author)

  1. Quantum phase transition in a coupled two-level system embedded in anisotropic three-dimensional photonic crystals.

    Science.gov (United States)

    Shen, H Z; Shao, X Q; Wang, G C; Zhao, X L; Yi, X X

    2016-01-01

    The quantum phase transition (QPT) describes a sudden qualitative change of the macroscopic properties mapped from the eigenspectrum of a quantum many-body system. It has been studied intensively in quantum systems with the spin-boson model, but it has barely been explored for systems in coupled spin-boson models. In this paper, we study the QPT with coupled spin-boson models consisting of coupled two-level atoms embedded in three-dimensional anisotropic photonic crystals. The dynamics of the system is derived exactly by means of the Laplace transform method, which has been proven to be equivalent to the dissipationless non-Markovian dynamics. Drawing on methods for analyzing the ground state, we obtain the phase diagrams through two exact critical equations and two QPTs are found: one QPT is that from the phase without one bound state to the phase with one bound state and another is that from one phase with the bound state having one eigenvalue to another phase where the bound state has two eigenvalues. Our analytical results also suggest a way of control to overcome the effect of decoherence by engineering the spectrum of the reservoirs to approach the non-Markovian regime and to form the bound state of the whole system for quantum devices and quantum statistics.

  2. Synthesis, crystal structure, electrical properties, and sodium transport pathways of the new arsenate Na{sub 4}Co{sub 7}(AsO{sub 4}){sub 6}

    Energy Technology Data Exchange (ETDEWEB)

    Ben Smida, Youssef; Marzouki, Riadh [Université de Tunis El Manar, Laboratoire de Matériaux et Cristallochimie, Faculté des Sciences de Tunis, Campus Universitaire, 2092 Manar II, Tunis (Tunisia); Georges, Samuel [Université Grenoble Alpes, Laboratoire d’Electrochimie et de Physicochimie des Matériaux et des Interfaces LEPMI, F-38000 Grenoble (France); Kutteh, Ramzi [Bragg Institute, Australian Nuclear Science and Technology Organisation (ANSTO), New Illawarra Road, Lucas Heights, New South Wales 2234 (Australia); Avdeev, Maxim [Bragg Institute, Australian Nuclear Science and Technology Organisation (ANSTO), New Illawarra Road, Lucas Heights, New South Wales 2234 (Australia); School of Chemistry, University of Sydney, Sydney, New South Wales 2006 (Australia); Guesmi, Abderrahmen; Zid, Mohamed Faouzi [Université de Tunis El Manar, Laboratoire de Matériaux et Cristallochimie, Faculté des Sciences de Tunis, Campus Universitaire, 2092 Manar II, Tunis (Tunisia)

    2016-07-15

    A new sodium cobalt (II) arsenate Na{sub 4}Co{sub 7}(AsO{sub 4}){sub 6} has been synthesized by a solid-state reaction and its crystal structure determined from single crystal X-ray diffraction data. It crystallizes in the monoclinic system, space group C2/m, with a=10.7098(9) Å, b=14.7837(9) Å, c=6.6845(7) Å, and β=105.545(9)°. The structure is described as a three-dimensional framework built up of corner-edge sharing CoO{sub 6}, CoO{sub 4} and AsO{sub 4} polyhedra, with interconnecting channels along [100] in which the Na{sup +} cations are located. The densest ceramics with relative density of 94% was obtained by ball milling and optimization of sintering temperature, and its microstructure characterized by scanning electron microscopy. The electrical properties of the ceramics were studied over a temperature interval from 280 °C to 560 °C using the complex impedance spectroscopy over the range of 13 MHz–5 Hz. The ionic bulk conductivity value of the sample at 360 °C is 2.51 10{sup −5} S cm{sup −1} and the measured activation energy is Ea=1 eV. The sodium migration pathways in the crystal structure were investigated computationally using the bond valence site energy (BVSE) model and classical molecular dynamics (MD) simulations. - Graphical abstract: Correlation between crystal structure, microstructure and ionic conductivity . Display Omitted - Highlights: • A new arsenate Na{sub 4}Co{sub 7}(AsO{sub 4}){sub 6} was prepared by solid state reaction. • Its crystal structure was determined by powder X-ray diffraction. • Na{sup +} ionic conductivity was probed by complex impedance spectroscopy. • Na{sup +} conduction pathways were modeled by bond-valence method and molecular dynamics.

  3. RNA Crystallization

    Science.gov (United States)

    Golden, Barbara L.; Kundrot, Craig E.

    2003-01-01

    RNA molecules may be crystallized using variations of the methods developed for protein crystallography. As the technology has become available to syntheisize and purify RNA molecules in the quantities and with the quality that is required for crystallography, the field of RNA structure has exploded. The first consideration when crystallizing an RNA is the sequence, which may be varied in a rational way to enhance crystallizability or prevent formation of alternate structures. Once a sequence has been designed, the RNA may be synthesized chemically by solid-state synthesis, or it may be produced enzymatically using RNA polymerase and an appropriate DNA template. Purification of milligram quantities of RNA can be accomplished by HPLC or gel electrophoresis. As with proteins, crystallization of RNA is usually accomplished by vapor diffusion techniques. There are several considerations that are either unique to RNA crystallization or more important for RNA crystallization. Techniques for design, synthesis, purification, and crystallization of RNAs will be reviewed here.

  4. Reliability of Single Crystal Silver Nanowire-Based Systems: Stress Assisted Instabilities.

    Science.gov (United States)

    Ramachandramoorthy, Rajaprakash; Wang, Yanming; Aghaei, Amin; Richter, Gunther; Cai, Wei; Espinosa, Horacio D

    2017-05-23

    Time-dependent mechanical characterization of nanowires is critical to understand their long-term reliability in applications, such as flexible-electronics and touch screens. It is also of great importance to develop a theoretical framework for experimentation and analysis on the mechanics of nanowires under time-dependent loading conditions, such as stress-relaxation and fatigue. Here, we combine in situ scanning electron microscope (SEM)/transmission electron microscope (TEM) tests with atomistic and phase-field simulations to understand the deformation mechanisms of single crystal silver nanowires held under constant strain. We observe that the nanowires initially undergo stress-relaxation, where the stress reduces with time and saturates after some time period. The stress-relaxation process occurs due to the formation of few dislocations and stacking faults. Remarkably, after a few hours the nanowires rupture suddenly. The reason for this abrupt failure of the nanowire was identified as stress-assisted diffusion, using phase-field simulations. Under a large applied strain, diffusion leads to the amplification of nanowire surface perturbation at long wavelengths and the nanowire fails at the stress-concentrated thin cross-sectional regions. An analytical analysis on the competition between the elastic energy and the surface energy predicts a longer time to failure for thicker nanowires than thinner ones, consistent with our experimental observations. The measured time to failure of nanowires under cyclic loading conditions can also be explained in terms of this mechanism.

  5. Crystal Violet and Methylene Green as Low-Dose Liquid Dosimetry Systems

    International Nuclear Information System (INIS)

    Ebraheem, S.; Beshir, W.B.; Hassan, H.M.

    2008-01-01

    The ultimate aim of the present work is studying of the possibility of using some organic solutions for gamma radiation monitors and to evaluate and characterize the dosimetric properties of these compounds. Crystal violet (CV) and methylene green (MG) aqueous solutions with different concentrations have been prepared and irradiated to different absorbed doses. The solutions were readout using absorption spectrophotometry technique at λ m ax 592 nm and 614 nm for CV and MG respectively. The maximum useful dose range was investigated and found to be concentration dependent. It was found that the useful dose range was from 10-160 Gy for CV and from 10-200 Gy for MG. The radiation chemical yield, G-value, was calculated for the studied solutions. The ph effect and the effect of different additives, chloral hydrate and ethanol have been also investigated. The pre- and post- irradiation stabilities of these solutions under different storage conditions were studied and the results showed different significant dependence on the storage condition

  6. Production, purification, crystallization and structure determination of H-1 Parvovirus

    International Nuclear Information System (INIS)

    Halder, Sujata; Nam, Hyun-Joo; Govindasamy, Lakshmanan; Vogel, Michèle; Dinsart, Christiane; Salomé, Nathalie; McKenna, Robert; Agbandje-McKenna, Mavis

    2012-01-01

    The production, purification, crystallization and crystallographic analysis of H-1 Parvovirus, a gene-therapy vector, are reported. Crystals of H-1 Parvovirus (H-1PV), an antitumor gene-delivery vector, were obtained for DNA-containing capsids and diffracted X-rays to 2.7 Å resolution using synchrotron radiation. The crystals belonged to the monoclinic space group P2 1 , with unit-cell parameters a = 255.4, b = 350.4, c = 271.6 Å, β = 90.34°. The unit cell contained two capsids, with one capsid per crystallographic asymmetric unit. The H-1PV structure has been determined by molecular replacement and is currently being refined

  7. EPR studies of gamma-irradiated taurine single crystals

    Energy Technology Data Exchange (ETDEWEB)

    Bulut, A. E-mail: abulut@samsun.omu.edu.tr; Karabulut, B.; Tapramaz, R.; Koeksal, F

    2000-04-01

    An EPR study of gamma-irradiated taurine [C{sub 2}H{sub 7}NO{sub 3}S] single crystal was carried out at room temperature. The EPR spectra were recorded in the three at mutually perpendicular planes. There are two magnetically distinct sites in monoclinic lattice. The principle values of g and hyperfine constants for both sites were calculated. The results have indicated the presence of {sup 32}SO{sup -}{sub 2} and {sup 33}SO{sup -}{sub 2} radicals. The hyperfine values of {sup 33}SO{sup -}{sub 2} radical were used to obtain O-S-O bond angle for both sites.

  8. EPR studies of gamma-irradiated taurine single crystals

    International Nuclear Information System (INIS)

    Bulut, A.; Karabulut, B.; Tapramaz, R.; Koeksal, F.

    2000-01-01

    An EPR study of gamma-irradiated taurine [C 2 H 7 NO 3 S] single crystal was carried out at room temperature. The EPR spectra were recorded in the three at mutually perpendicular planes. There are two magnetically distinct sites in monoclinic lattice. The principle values of g and hyperfine constants for both sites were calculated. The results have indicated the presence of 32 SO - 2 and 33 SO - 2 radicals. The hyperfine values of 33 SO - 2 radical were used to obtain O-S-O bond angle for both sites

  9. Liquid Crystal Membrane Dust Mitigation System for Lunar or Martian Operations, Phase I

    Data.gov (United States)

    National Aeronautics and Space Administration — Lunar dust creates a number of hazards to lunar operations including, effect on human health, degradation of life support systems, wear to mechanical systems and...

  10. Plans and Preliminary Results of Fundamental Studies of Ice Crystal Icing Physics in the NASA Propulsion Systems Laboratory

    Science.gov (United States)

    Struk, Peter; Tsao, Jen-Ching; Bartkus, Tadas

    2017-01-01

    This paper describes plans and preliminary results for using the NASA Propulsion Systems Lab (PSL) to experimentally study the fundamental physics of ice-crystal ice accretion. NASA is evaluating whether this facility, in addition to full-engine and motor-driven-rig tests, can be used for more fundamental ice-accretion studies that simulate the different mixed-phase icing conditions along the core flow passage of a turbo-fan engine compressor. The data from such fundamental accretion tests will be used to help develop and validate models of the accretion process. This paper presents data from some preliminary testing performed in May 2015 which examined how a mixed-phase cloud could be generated at PSL using evaporative cooling in a warmer-than-freezing environment.

  11. In situ disordering of monoclinic titanium monoxide Ti5O5 studied by transmission electron microscope TEM.

    Science.gov (United States)

    Rempel, А А; Van Renterghem, W; Valeeva, А А; Verwerft, M; Van den Berghe, S

    2017-09-07

    The superlattice and domain structures exhibited by ordered titanium monoxide Ti 5 O 5 are disrupted by low energy electron beam irradiation. The effect is attributed to the disordering of the oxygen and titanium sublattices. This disordering is caused by the displacement of both oxygen and titanium atoms by the incident electrons and results in a phase transformation of the monoclinic phase Ti 5 O 5 into cubic B1 titanium monoxide. In order to determine the energies required for the displacement of titanium or oxygen atoms, i.e. threshold displacement energies, a systematic study of the disappearance of superstructure reflections with increasing electron energy and electron bombardment dose has been performed in situ in a transmission electron microscope (TEM). An incident electron energy threshold between 120 and 140 keV has been observed. This threshold can be ascribed to the displacements of titanium atoms with 4 as well as with 5 oxygen atoms as nearest neighbors. The displacement threshold energy of titanium atoms in Ti 5 O 5 corresponding with the observed incident electron threshold energy lies between 6.0 and 7.5 eV. This surprisingly low value can be explained by the presence of either one or two vacant oxygen lattice sites in the nearest neighbors of all titanium atoms.

  12. Crystallization mechanisms of acicular crystals

    Science.gov (United States)

    Puel, François; Verdurand, Elodie; Taulelle, Pascal; Bebon, Christine; Colson, Didier; Klein, Jean-Paul; Veesler, Stéphane

    2008-01-01

    In this contribution, we present an experimental investigation of the growth of four different organic molecules produced at industrial scale with a view to understand the crystallization mechanism of acicular or needle-like crystals. For all organic crystals studied in this article, layer-by-layer growth of the lateral faces is very slow and clear, as soon as the supersaturation is high enough, there is competition between growth and surface-activated secondary nucleation. This gives rise to pseudo-twinned crystals composed of several needle individuals aligned along a crystallographic axis; this is explained by regular over- and inter-growths as in the case of twinning. And when supersaturation is even higher, nucleation is fast and random. In an industrial continuous crystallization, the rapid growth of needle-like crystals is to be avoided as it leads to fragile crystals or needles, which can be partly broken or totally detached from the parent crystals especially along structural anisotropic axis corresponding to weaker chemical bonds, thus leading to slower growing faces. When an activated mechanism is involved such as a secondary surface nucleation, it is no longer possible to obtain a steady state. Therefore, the crystal number, size and habit vary significantly with time, leading to troubles in the downstream processing operations and to modifications of the final solid-specific properties. These results provide valuable information on the unique crystallization mechanisms of acicular crystals, and show that it is important to know these threshold and critical values when running a crystallizer in order to obtain easy-to-handle crystals.

  13. Aluminum-air battery crystallizer

    Science.gov (United States)

    Maimoni, A.

    1987-01-01

    A prototype crystallizer system for the aluminum-air battery operated reliably through simulated startup and shutdown cycles and met its design objectives. The crystallizer system allows for crystallization and removal of the aluminium hydroxide reaction product; it is required to allow steady-state and long-term operation of the aluminum-air battery. The system has to minimize volume and maintain low turbulence and shear to minimize secondary nucleation and energy consumption while enhancing agglomeration. A lamella crystallizer satisfies system constraints.

  14. Spectral, optical, thermal, Hirshfeld analysis and computational calculations of a new organic proton transfer crystal, 1H-benzo[d][1,2,3]triazol-3-ium-3,5-dinitrobenzoate

    Science.gov (United States)

    Sathya, K.; Dhamodharan, P.; Dhandapani, M.

    2018-05-01

    A molecular complex, 1H-benzo[d][1,2,3]triazol-3-ium-3,5-dinitrobenzoate, (BTDB), was synthesized, crystallized and characterized by CHN analysis and 1H, 13C NMR spectral studies. The crystal is transparent in entire visible region as evidenced by UV-Vis-NIR spectrum. TG/DTA analysis shows that BTDB is stable up to 150 °C. Single crystal XRD analysis was carried out to ascertain the molecular structure and BTDB crystallizes in the monoclinic system with space group P21/n. Computational studies that include optimization of molecular geometry, natural bond analysis (NBO), Mulliken population analysis and HOMO-LUMO analysis were performed using Gaussian 09 software by B3LYP method at 6-311G(d,p) level. Hirshfeld surfaces and 2D fingerprint plots revealed that O⋯H, H⋯H and O⋯C interactions are the most prevalent. The first order hyperpolarizability (β) of BITB is 44 times greater than urea. The results show that the BTDB may be used for various opto-electronic applications.

  15. Integrated light-guide plates that can control the illumination angle for liquid crystal display backlight system

    Science.gov (United States)

    Feng, Di; Yang, Xingpeng; Jin, Guofan; Yan, Yingbai; Fan, Shoushan

    2006-01-01

    Liquid crystal displays (LCDs) with edge-lit backlight systems offer several advantages, such as low energy consuming, low weight, and high uniformity of intensity, over traditional cathode-ray tube displays, and make them ideal for many applications including monitors in notebook personal computers, screens for TV, and many portable information terminals, such as mobile phones, personal digital assistants, etc. To satisfy market requirements for mobile and personal display panels, it is more and more necessary to modify the backlight system and make it thinner, lighter, and brighter all at once. In this paper, we have proposed a new integrated LGP based on periodic and aperiodic microprism structures by using polymethyl methacrylate material, which can be designed to control the illumination angle, and to get high uniformity of intensity. So the backlight system will be simplified to use only light sources and one LGP without using other optical sheets, such as reflection sheet, diffusion sheet and prism sheets. By using optimizing program and ray tracing method, the designed LGPs can achieve a uniformity of intensity better than 86%, and get a peak illumination angle from +400 to -200, without requiring other optical sheets. We have designed a backlight system with only one LED light source and one LGP, and other LGP design examples with different sizes (1.8 inches and 14.1 inches) and different light source (LED or CCFL), are performed also.

  16. Expression, purification, crystallization and preliminary crystallographic analysis of BipD, a component of the Burkholderia pseudomallei type III secretion system

    International Nuclear Information System (INIS)

    Roversi, Pietro; Johnson, Steven; Field, Terry; Deane, Janet E.; Galyov, Edouard E.; Lea, Susan M.

    2006-01-01

    A construct consisting of residues 10–310 of mature BipD, a component of the B. pseudomallei type III secretion system, has been crystallized. Native BipD crystals and SeMet and K 2 PtCl 4 derivative crystals have undergone preliminary crystallographic analysis. A construct consisting of residues 10–310 of BipD, a component of the Burkholderia pseudomallei type III secretion system (T3SS), has been overexpressed as a GST fusion, cleaved from the GST tag and purified. Crystals were grown of native and selenomethionine-labelled BipD. The crystals grow in two different polymorphs from the same condition. The first polymorph belongs to space group C222, with unit-cell parameters a = 103.98, b = 122.79, c = 49.17 Å, a calculated Matthews coefficient of 2.4 Å 3 Da −1 (47% solvent content) and one molecule per asymmetric unit. The second polymorph belongs to space group P2 1 2 1 2, with unit-cell parameters a = 136.47, b = 89.84, c = 50.15 Å, and a calculated Matthews coefficient of 2.3 Å 3 Da −1 (45% solvent content) for two molecules per asymmetric unit (analysis of the self-rotation function indicates the presence of a weak twofold non-crystallographic symmetry axis in this P2 1 2 1 2 form). The native crystals of both forms give diffraction data to 2.7 Å resolution, while the SeMet-labelled P2 1 2 1 2 crystals diffract to 3.3 Å resolution. A K 2 PtCl 4 derivative of the P2 1 2 1 2 form was also obtained and data were collected to 2.7 Å with radiation of wavelength λ = 0.933 Å. The Pt-derivative anomalous difference Patterson map revealed two self-peaks on the Harker sections

  17. Crystallization and preliminary X-ray crystallographic analysis of BxlA, an intracellular β-d-xylosidase from Streptomyces thermoviolaceus OPC-520

    International Nuclear Information System (INIS)

    Morioka, Hideaki; Miki, Yasuhiro; Saito, Kei; Tomoo, Koji; Ishida, Toshimasa; Hasegawa, Tomokazu; Yamano, Akihito; Takada, Chiaki; Miyamoto, Katsushiro; Tsujibo, Hiroshi

    2010-01-01

    BxlA from Streptomyces thermoviolaceus OPC-520 (molecular weight 82 kDa) was crystallized by the hanging-drop vapour-diffusion method at 289 K. BxlA from Streptomyces thermoviolaceus OPC-520, together with the extracellular BxlE and the integral membrane proteins BxlF and BxlG, constitutes a xylanolytic system that participates in the intracellular transport of xylan-degradation products and the production of xylose. To elucidate the mechanism of the hydrolytic degradation of xylooligosaccharides to xylose at the atomic level, X-ray structural analysis of BxlA was attempted. The recombinant BxlA protein (molecular weight 82 kDa) was crystallized by the hanging-drop vapour-diffusion method at 289 K. The crystals belonged to the monoclinic space group C2, with unit-cell parameters a = 142.2, b = 129.5, c = 101.4 Å, β = 119.8°, and contained two molecules per asymmetric unit (V M = 2.47 Å 3 Da −1 ). Diffraction data were collected to a resolution to 2.50 Å and provided a data set with an overall R merge of 8.3%

  18. Crystallization and chemical durability of glasses in the system Bi2O3-SiO2

    International Nuclear Information System (INIS)

    Fredericci, C.

    2011-01-01

    The crystallization of the Bi 2 O 3 -SiO 2 -TiO 2 -Al 2 O 3 -Na 2 O-K 2 O and Bi 2 O 3 -SiO 2 -ZnO-Al 2 O 3 -B 2 O 3 -Na 2 O glasses was studied using glass samples prepared by traditional melt-quench method. Differential thermal analysis (DTA) curves suggested that surface crystallization played a major role in the crystallization of the glass samples. X-ray diffraction (XRD) analysis revealed the crystallization of bismuth silicate for both glasses and bismuth silicate and zinc silicate for the glass containing ZnO. Through scanning electron microscopy (MEV) and energy dispersive spectroscopy (EDS), it was possible to observe that the crystals of zinc silicate (Zn 2 SiO 4 ) were readily attacked by hot 0,1 N sulfuric acid, whereas bismuth silicate crystals were more resistant to acidic attack etching. (author)

  19. Crystal structure of a novel cerium indide Ce{sub 6}Pt{sub 11}In{sub 14}

    Energy Technology Data Exchange (ETDEWEB)

    Stepien-Damm, J.; Bukowski, Z.; Zaremba, V.I.; Pikul, A.P.; Kaczorowski, D

    2004-10-06

    The crystal structure of a new intermetallic compound Ce{sub 6}Pt{sub 11}In{sub 14} has been determined from single crystal X-ray data and was refined by a full-matrix least-squares method down to R{sub 1}=0.0497 for 1215 structure factors and 96 parameters. The unit cell is monoclinic, space group C2/m, Z=2 with the lattice parameters: a=22.729(5) A, b=4.3960(10) A, c=14.780(3) A and {beta}=118.35(3) deg. . It represents a new type of crystal structure of intermetallic compounds.

  20. Diffusion in Coulomb crystals.

    Science.gov (United States)

    Hughto, J; Schneider, A S; Horowitz, C J; Berry, D K

    2011-07-01

    Diffusion in Coulomb crystals can be important for the structure of neutron star crusts. We determine diffusion constants D from molecular dynamics simulations. We find that D for Coulomb crystals with relatively soft-core 1/r interactions may be larger than D for Lennard-Jones or other solids with harder-core interactions. Diffusion, for simulations of nearly perfect body-centered-cubic lattices, involves the exchange of ions in ringlike configurations. Here ions "hop" in unison without the formation of long lived vacancies. Diffusion, for imperfect crystals, involves the motion of defects. Finally, we find that diffusion, for an amorphous system rapidly quenched from Coulomb parameter Γ=175 to Coulomb parameters up to Γ=1750, is fast enough that the system starts to crystalize during long simulation runs. These results strongly suggest that Coulomb solids in cold white dwarf stars, and the crust of neutron stars, will be crystalline and not amorphous.

  1. Luminescence and scintillation properties of scintillators based on orthorhombic and monoclinic BaLu.sub.2./sub.F.sub.8./sub. single crystals

    Czech Academy of Sciences Publication Activity Database

    Pejchal, Jan; Fukuda, K.; Kurosawa, S.; Yokota, Y.; Král, Robert; Nikl, Martin; Yoshikawa, A.

    2014-01-01

    Roč. 61, č. 1 (2014), s. 411-417 ISSN 0018-9499 R&D Projects: GA MŠk LH12150 Institutional support: RVO:68378271 Keywords : fluorides * rare-earth doping * scintillator * x-ray and gamma-ray detection Subject RIV: BM - Solid Matter Physics ; Magnetism Impact factor: 1.283, year: 2014

  2. Direct observation of a-b twin laminate in monoclinic five-layered martensite of Ni-Mn-Ga magnetic shape memory single crystal

    Czech Academy of Sciences Publication Activity Database

    Heczko, Oleg; Klimša, Ladislav; Kopeček, Jaromír

    2017-01-01

    Roč. 131, Apr (2017), s. 76-79 ISSN 1359-6462 R&D Projects: GA MŠk LO1409; GA MŠk LM2015088; GA ČR GA15-00262S Grant - others:FUNBIO(XE) CZ.2.16/3.1.00/21568 Institutional support: RVO:68378271 Keywords : a-b twin laminate * magnetic shape memory alloys * martensitic trans formation * twinning Subject RIV: BM - Solid Matter Physics ; Magnetism OBOR OECD: Condensed matter physics (including formerly solid state physics, supercond.) Impact factor: 3.747, year: 2016

  3. Effect of manganese doping on PIN-PMN-PT single crystals for high power applications

    Science.gov (United States)

    Sahul, Raffi

    Single crystals based on relaxor-lead titanate (relaxor-PT) solid solutions have advanced the world of piezoelectric materials for the past two decades with their giant piezoelectric properties achieved by domain engineered configurations. When single crystals of lead magnesium niobate-lead titanate (PMN-PT) solid solution in the rhombohedral phase were poled along [001]c direction with "4R" domain configuration, they exhibited high piezoelectric charge coefficient (d33 >2000 pC/N) and high electromechanical coupling (k33 >0.9) which led to their widespread use in advanced medical imaging systems and underwater acoustic devices. However, PMN-PT crystals suffer from low phase transition temperature (Trt ˜85-95 °C) and lower coercive field (depolarizing electric field, Ec ˜2-3 kV/cm). Lead indium niobate - lead magnesium niobate - lead titanate (PIN-PMN-PT) ternary single crystals formed by adding indium as another constituent exhibit higher coercive field (E c ˜5kV/cm) and higher Curie temperature (Tc >210 °C) than the binary PMN-PT crystals (Ec ˜2.5 kV/cm and Tc high mechanical Q-factor (Qm >600) compared to the undoped binary crystals (Qm of PMN-PT 2000 pC/N for PMN-PT) occurs in the [001]c poled crystals, which is attributed to the polarization rotation mechanisms. Hence, domain engineering configurations induced by poling these crystals in orientations other than their polarization axis are critical for achieving large piezoelectric effects. Based on the phase diagram of these solid solutions, with the increase in PT content beyond the rhombohedral phase region, orthorhombic/monoclinic and tetragonal phases are formed. In the orthorhombic and tetragonal phases, the spontaneous polarization directions are in the [011]c and [001] c directions respectively. Similar to the "4R" domain configuration achieved in [001]c poled rhombohedral crystals, other domain configurations can be achieved by poling the single crystals in different orientations, leading to

  4. Crystal structures of dioxonium hexafluorotantalate and dioxonium hexafluoroniobate complexes with tetrabenzo-30-crown-10

    Energy Technology Data Exchange (ETDEWEB)

    Furmanova, N. G., E-mail: furm@ns.crys.ras.ru; Rabadanov, M. Kh.; Chernaya, T. S. [Russian Academy of Sciences, Shubnikov Institute of Crystallography (Russian Federation); Fonari, M. S., E-mail: fonari.xray@phys.asm.md; Simonov, Yu. A. [Academy of Sciences of Moldova, Institute of Applied Physics (Moldova, Republic of); Ganin, E. V., E-mail: edganin@yahoo.com [Ministry of Education and Science and National Academy of Sciences of Ukraine, Odessa State Environmental University (Ukraine); Gelmboldt, V. O., E-mail: eksvar@ukr.net [Ministry of Education and Science and National Academy of Sciences of Ukraine, Physicochemical Institute for Human and Environmental Protection (Ukraine); Grigorash, R. Ya.; Kotlyar, S. A.; Kamalov, G. L., E-mail: kamalov@ukr.net.ua [National Academy of Sciences of Ukraine, Bogatsky Physicochemical Institute (Ukraine)

    2008-03-15

    Two isostructural complexes of dioxonium [H{sub 5}O{sub 2}]{sup +} with tetrabenzo-30-crown-10 of the compositions [(tetrabenzo-30-crown-10 {center_dot} H{sub 5}O{sub 2})][TaF{sub 6}] (I) and [(tetrabenzo-30-crown-10 {center_dot} H{sub 5}O{sub 2})][NbF{sub 6}] (II) are studied using X-ray diffraction. The complexes crystallize in the monoclinic crystal system (space group C2/c, Z = 4). The unit cell parameters of these compounds are as follows: a = 15.6583(12) Angstrom-Sign , b = 15.2259(13) Angstrom-Sign , c = 16.4473(13) Angstrom-Sign , and {beta} = 99.398(6) Degree-Sign for complex I and a = 15.7117(12) Angstrom-Sign , b = 15.2785(15) Angstrom-Sign , c = 16.5247(15) Angstrom-Sign , and {beta} = 99.398(7) Degree-Sign for complex II. These complexes belong to the ionic type. The dioxonium cation [H{sub 5}O{sub 2}]{sup +} in the form of the two-unit cluster [H{sub 3}O {center_dot} H{sub 2}O]{sup +} is stabilized by the strong hydrogen bond OH Midline-Horizontal-Ellipsis O [O Midline-Horizontal-Ellipsis O, 2.353(4) Angstrom-Sign ] and encapsulated by the crown ether. Each oxygen atom of the dioxonium cation also forms two oxygen bonds O Midline-Horizontal-Ellipsis O(crown). The crown ether adopts an unusual two-level (pocket-like) conformation, which provides a complete encapsulation of the oxonium associate. The interaction of the cationic complex with the anion in the crystal occurs through contacts of the C-H Midline-Horizontal-Ellipsis F type.

  5. Synthesis and Crystal Structure of a Three—dimensionla Manganese(Ⅱ)Complex COnstructed via Covalent and Hydrogen Bonds

    Institute of Scientific and Technical Information of China (English)

    WANGRui-Hu; ChenLi-Hua; 等

    2003-01-01

    The assembly of 1,4-benzenedicarboxylic acid (H2bdc),4,4′-bipyridine (4,4′-bipy),trimethyltin chloride and MnBr2.4H2O in hydrothermal conditions gave rise to a hydrogen-bonded three-dimensional complex {Mn(4,4′-bipy).4H2O](bdc}nwhich has been characterized by single-crystal X-ray diffraction.The complex crystallizes in the monoclinic system,space group,P2/n with a=7.0001(2),b=11.5540(3),c=11.4192(1)°↑A,β=101.754(2)°,V=904.21(4)°↑A3,Z=2,C18H20MnN2O8,Mr=447.30,Dc=1.643 g/cm3,F(000)=462 and μ(Mokα)=0.783mm1,The final R and wR are 0.0499 and 0.1301,respectively for 1335 observed reflctions with I≥2σ(I).The Mn(Ⅱ)is six-coordinated in a distorted octahedral geometry,4,4′-Bipyridine in a μ-bridge mode links [Mn(H2O)4]2+ into a linear cation chain.bdc acts as a counter anion and links the linear chains into a three-dimensional structure through hydrogen bonds.

  6. Crystal and molecular structure of N-(4-nitrophenyl)-β-alanine—Its vibrational spectra and theoretical calculations

    Science.gov (United States)

    Marchewka, M. K.; Drozd, M.; Janczak, J.

    2011-08-01

    The N-(4-nitrophenyl)-β-alanine in crystalline form directly by the addition of 4-nitroaniline to the acrylic acid in aqueous solution has been obtained. The title β-alanine derivative crystallizes in the P2 1/ c space group of monoclinic system with four molecules per unit cell. The X-ray geometry of β-alanine derivative molecule has been compared with those obtained by molecular orbital calculations corresponding to the gas phase. In the crystal the molecules related by an inversion center interact via symmetrically equivalent O-H⋯O hydrogen bonds with O⋯O distance of 2.656(2) Å forming a dimeric structure. The dimers of β-alanine derivative weakly interact via N-H⋯O hydrogen bonds between the H atom of β-amine groups and one of O atom of nitro groups. The room temperature powder vibrational (infrared and Raman) measurements are in accordance with the X-ray analysis. In aqueous solution of 4-nitroaniline and acrylic acid, the double C dbnd C bond of vinyl group of acrylic acid breaks as result of 4-nitroaniline addition.

  7. Structural, vibrational and theoretical studies of anilinium trichloroacetate: New hydrogen bonded molecular crystal with nonlinear optical properties

    Science.gov (United States)

    Tanak, H.; Pawlus, K.; Marchewka, M. K.; Pietraszko, A.

    2014-01-01

    In this work, we report a combined experimental and theoretical study on molecular structure, vibrational spectra and NBO analysis of the potential nonlinear optical (NLO) material anilinium trichloroacetate. The FT-IR and FT-Raman spectra of the compound have been recorded together between 4000-80 cm-1 and 3600-80 cm-1 regions, respectively. The compound crystallizes in the noncentrosymmetric space group of monoclinic system. The optimized molecular structure, vibrational wavenumbers, IR intensities and Raman activities have been calculated by using density functional method (B3LYP) with 6-311++G(d,p) as higher basis set. The obtained vibrational wavenumbers and optimized geometric parameters were seen to be in good agreement with the experimental data. DSC measurements on powder samples do not indicate clearly on the occurrence of phase transitions in the temperature 113-293 K. The Kurtz and Perry powder reflection technique appeared to be very effective in studies of second-order nonlinear optical properties of the molecule. The non-linear optical properties are also addressed theoretically. The predicted NLO properties of the title compound are much greater than ones of urea. In addition, DFT calculations of the title compound, molecular electrostatic potential, frontier orbitals and thermodynamic properties were also performed at 6-311++G(d,p) level of theory. For title crystal the SHG efficiency was estimated by Kurtz-Perry method to be deff = 0.70 deff (KDP).

  8. Structural characterization and DFT study of a new optical crystal: 2-amino-3-methylpyridinium-3,5-dinitrobenzoate

    Science.gov (United States)

    Sathya, K.; Dhamodharan, P.; Dhandapani, M.

    2018-05-01

    A new proton transfer complex was synthesized by the reaction between 2-amino-3-methyl pyridine with 3,5-dinitro benzoic acid in methanol solvent at room temperature. Chemical composition and stoichiometry of the synthesized complex 2-amino-3-methylpyridinium 3,5-dinitrobenzoate (AMPDB) were verified by CHN analysis. The AMPDB crystals were subjected to FT-IR spectral analysis to confirm the functional groups in the compound. UV-Vis-NIR spectral studies revealed that the AMPDB has a large optical transparency window. Single crystal XRD analysis reveals that AMPDB belongs to a monoclinic system with P21/c space group. NMR spectroscopic data indicate the exact carbon skeleton and hydrogen environment in the molecular structure of AMPDB. The thermal stability of the compound was investigated by thermogravimetry (TG). Computational studies such as optimisation of molecular geometry, natural bond analysis (NBO), Mulliken population analysis and HOMO-LUMO analysis were performed using Gaussian 09 software by B3LYP method at 6-311 G(d p) basis set. The first order hyperpolarizability (β) value is 37 times greater than that of urea. The optical nonlinearities of AMPDB have been investigated by Z-scan technique with He-Ne laser radiation of wavelength 632.8 nm. Hirshfeld analysis indicate O⋯H/H⋯O interactions are the superior interactions confirming intensive hydrogen bond net work.

  9. Mitigating crystallization of saturated FAMEs (fatty acid methyl esters) in biodiesel: 2. The phase behavior of 2-stearoyl diolein–methyl stearate binary system

    International Nuclear Information System (INIS)

    Baker, Mark; Bouzidi, Laziz; Narine, Suresh S.

    2015-01-01

    The phase behavior of a model binary system made of OSO (2-stearoyl diolein) and MeS (methyl stearate) was investigated with differential scanning calorimetry and X-ray diffraction. The study is part of a series of investigations of unconventional additives such as TAGs (triacylglycerols) and dimers of TAGs with a demonstrated potential to significantly alter the crystallization of biodiesel. The TAG (triacylglycerol) was found to be effective in depressing the crystallization onset of the FAME (fatty acid methyl ester) significantly even at low concentration. OSO was shown to affect the crystallization of the mixtures strongly, and to dramatically alter their polymorphism. The system's phase diagram involved marked transformation lines including eutectics and solid–solid transitions. The molecular interactions were evaluated using a simple thermodynamic model. A mechanism for disruption of crystallization was proposed to be dependent on the peculiar geometry of OSO: the “straight” stearic acid participates easily in the lamellar packing of the equally “straight” FAME, whilst its kinked oleic acids effectively halt additional saturated FAMEs from participating due to steric hindrances. The findings of the study indicate that judicious loadings of TAGs which would target biodiesel's saturated FAMEs will have a substantial beneficial effect on the low temperature performance of the fuel. - Highlights: • 2-Steroyl diolein/methyl stearate (OSO/MeS) binary system investigated comprehensively. • OSO/MeS mixtures presented very complex phase trajectories and behavior. • OSO alters crystallization at both nucleation and growth stages profoundly. • Mechanism for disruption of crystallization proposed and verified. • OSO and homologues formulations can be effectives cold flow additives for biodiesel

  10. Crystallization and diffraction analysis of β-N-acetylhexosaminidase from Aspergillus oryzae

    International Nuclear Information System (INIS)

    Vaněk, Ondřej; Brynda, Jiří; Hofbauerová, Kateřina; Kukačka, Zdeněk; Pachl, Petr; Bezouška, Karel; Řezáčová, Pavlína

    2011-01-01

    The fungal β-N-acetylhexosaminidase from A. oryzae was crystallized and diffraction data were collected from two crystal forms to 3.2 and 2.4 Å resolution, respectively. Fungal β-N-acetylhexosaminidases are enzymes that are used in the chemoenzymatic synthesis of biologically interesting oligosaccharides. The enzyme from Aspergillus oryzae was produced and purified from its natural source and crystallized using the hanging-drop vapour-diffusion method. Diffraction data from two crystal forms (primitive monoclinic and primitive tetragonal) were collected to resolutions of 3.2 and 2.4 Å, respectively. Electrophoretic and quantitative N-terminal protein-sequencing analyses confirmed that the crystals are formed by a complete biologically active enzyme consisting of a glycosylated catalytic unit and a noncovalently attached propeptide

  11. Synthesis and crystal structure of two lead (II) complexes with 1,10-phenanthroline ligand

    International Nuclear Information System (INIS)

    Olivera, Fiorella L.; Santillan, Guillermo A.

    2012-01-01

    Two coordination complexes have been synthesized by the reaction of lead nitrate (II) with 1,10-phenanthroline in methanol/water. The crystals of these complexes were obtained by using the diffusion method and structurally characterized by X-ray single crystal diffraction. Both complexes crystallized in the monoclinic space group P2 1 /c. The analysis by crystal X-ray diffraction reveals that in both complexes the coordination around the lead (II) ion is a distorted octahedral structure where the ion is bonded to the heterocyclic nitrogen atoms of chelating ligand 1,10-phenanthroline, three oxygen atoms of three nitrate groups and one oxygen from the water molecule. The difference between the complexes lies in the way of nitrate ion in presence of carboxylic acid aromatics. In addition, the crystal structure of complexes can be regarded as a 3D coordination polymer through Pb-O weak interactions, hydrogen bonds and π-π stacking interactions. (author).

  12. SYNTHESIS, CRYSTAL STRUCTURE AND ANTIOXIDANT POTENTIAL OF DI-(TV-CINNAMYL) FLUOXETINE CHLORIDE

    OpenAIRE

    KANWAL, NOSHEEN; SAHIN, ONUR; HUSAAIN, ERUM A; ULLAHKHAN, ISLAM; BUYUKGUNGOR, ORHAN

    2013-01-01

    A new derivative of Fluoxetine, N,N-dicinnamyl-N-methyl-3-phenyl-3- [4-(trifluoromethyl) phenoxy]butan-1-aminium chloride hydrate [Di-(N-Cinnamyl) Fluoxetine Chloride hydrate] was synthesized and characterized by single-crystal X-ray diffraction studies, elemental analyzer, thermogravimetric and FTIR spectroscopy analysis. The titled compound [C35H37ClF3NO2] crystallized in monoclinic, having unit cell parameters a = 19.155(14) A°, b = 9.193(5) A°, c = 18.596(13) A° and belongs to P2(1)/c spa...

  13. Growth and optical characterizations on 3-aminophenol perchlorate (3-AMPP) crystal

    Energy Technology Data Exchange (ETDEWEB)

    Boopathi, K., E-mail: ramasamyp@ssn.edu.in; Ramasamy, P., E-mail: ramasamyp@ssn.edu.in [Centre for Crystal Growth, SSN College of Engineering, Kalavakkam-603110 (India)

    2014-04-24

    A single crystal of organic nonlinear optical material 3-aminophenol perchlorate (3-AMP) was successfully grown by the slow evaporation solution method. Single-crystal X-ray diffractrometer was utilized to measure unit cell parameters and to confirm lattice parameter. 3-aminophenol perchlorate belongs to monoclinic space group P2{sub 1}. The optical transparency window in the UV-vis-NIR region is found to be good for nonlinear optical applications second harmonic studies were carried out. The second harmonic output intensity was tested using the Kurtz and Perry powder method and was found to be 1.1 times that of potassium dihydrogen phosphate (KDP)

  14. Crystal structure of [NEt3H]2[TaOF5

    International Nuclear Information System (INIS)

    Furmanova, N.G.; Verin, I.A.; Zanin, I.E.; Zozulin, A.N.; Il'in, E.G.

    1991-01-01

    By means of isothermal evaporation of triethylammonium oxofluorotantalate solution crystals are grown and studied by the methods of 19 F NMR spectrocopy and X-ray diffraction analysis. The crystals grown are monoclinic, a=9.926, b=7.906, c=11.657 A, β=90.83 deg, Z=2, sp. gr. P2 1 /n. The structure is composed of [TaOF 5 ] 2- anions and [NEt 3 H] + cations bound with the anions by H-bonds. Only the Van der Waals interaction is realized between the complexes

  15. Disorder in Protein Crystals.

    Science.gov (United States)

    Clarage, James Braun, II

    1990-01-01

    Methods have been developed for analyzing the diffuse x-ray scattering in the halos about a crystal's Bragg reflections as a means of determining correlations in atomic displacements in protein crystals. The diffuse intensity distribution for rhombohedral insulin, tetragonal lysozyme, and triclinic lysozyme crystals was best simulated in terms of exponential displacement correlation functions. About 90% of the disorder can be accounted for by internal movements correlated with a decay distance of about 6A; the remaining 10% corresponds to intermolecular movements that decay in a distance the order of size of the protein molecule. The results demonstrate that protein crystals fit into neither the Einstein nor the Debye paradigms for thermally fluctuating crystalline solids. Unlike the Einstein model, there are correlations in the atomic displacements, but these correlations decay more steeply with distance than predicted by the Debye-Waller model for an elastic solid. The observed displacement correlations are liquid -like in the sense that they decay exponentially with the distance between atoms, just as positional correlations in a liquid. This liquid-like disorder is similar to the disorder observed in 2-D crystals of polystyrene latex spheres, and similar systems where repulsive interactions dominate; hence, these colloidal crystals appear to provide a better analogy for the dynamics of protein crystals than perfectly elastic lattices.

  16. Formamidinium iodide: crystal structure and phase transitions

    Directory of Open Access Journals (Sweden)

    Andrey A. Petrov

    2017-04-01

    Full Text Available At a temperature of 100 K, CH5N2+·I− (I, crystallizes in the monoclinic space group P21/c. The formamidinium cation adopts a planar symmetrical structure [the r.m.s. deviation is 0.002 Å, and the C—N bond lengths are 1.301 (7 and 1.309 (8 Å]. The iodide anion does not lie within the cation plane, but deviates from it by 0.643 (10 Å. The cation and anion of I form a tight ionic pair by a strong N—H...I hydrogen bond. In the crystal of I, the tight ionic pairs form hydrogen-bonded zigzag-like chains propagating toward [20-1] via strong N—H...I hydrogen bonds. The hydrogen-bonded chains are further packed in stacks along [100]. The thermal behaviour of I was studied by different physicochemical methods (thermogravimetry, differential scanning calorimetry and powder diffraction. Differential scanning calorimetry revealed three narrow endothermic peaks at 346, 387 and 525 K, and one broad endothermic peak at ∼605 K. The first and second peaks are related to solid–solid phase transitions, while the third and fourth peaks are attributed to the melting and decomposition of I. The enthalpies of the phase transitions at 346 and 387 K are estimated as 2.60 and 2.75 kJ mol−1, respectively. The X-ray powder diffraction data collected at different temperatures indicate the existence of I as the monoclinic (100–346 K, orthorhombic (346–387 K and cubic (387–525 K polymorphic modifications.

  17. Lifting the geometric frustration through a monoclinic distortion in “114” YBaFe4O7.0: Magnetism and transport

    International Nuclear Information System (INIS)

    Duffort, V.; Sarkar, T.; Caignaert, V.; Pralong, V.; Raveau, B.; Avdeev, M.; Cervellino, A.; Waerenborgh, J.C.; Tsipis, E.V.

    2013-01-01

    The possibility to lift the geometric frustration in the “114” stoichiomeric tetragonal oxide YBaFe 4 O 7.0 by decreasing the temperature has been investigated using neutron and synchrotron powder diffraction techniques. Besides the structural transition from tetragonal to monoclinic symmetry that appears at T S =180 K, a magnetic transition is observed below T N =95 K. The latter corresponds to a lifting of the 3D geometric frustration toward an antiferromagnetic long range ordering, never observed to date in a cubic based “114’” oxide. The magnetic structure, characterized by the propagation vector k 1 =(0,0,½), shows that one iron Fe2 exhibits a larger magnetic moment than the three others, suggesting a possible charge ordering according to the formula YBaFe 3+ Fe 3 2+ O 7.0 . The magnetic M(T) and χ′(T) curves, in agreement with neutron data, confirm the structural and magnetic transitions and evidence the coexistence of residual magnetic frustration. Moreover, the transport measurements show a resistive transition from a thermally activated conduction mechanism to a variable range hopping mechanism at T S =180 K, with a significant increase of the dependence of the resistivity vs. temperature. Mössbauer spectroscopy clearly evidences a change in the electronic configuration of the iron framework at the structural transition as well as coexistence of several oxidation states. The role of barium underbonding in these transitions is discussed. - Graphical abstract: Atomic displacements at the tetragonal-monoclinic transition in YBaFe 4 O 7 . Display Omitted - Highlights: • The structural and magnetic phase transitions of YBaFe 4 O 7 were studied below room temperature. • The tetragonal to monoclinic transition, characterized by NPD and SXRD, was studied using mode crystallography approach. • Monoclinic distortion allows the lifting of the geometrical frustration on the iron sublattice, leading to AF order at T=95 K

  18. Interpretation of monoclinic hafnia valence electron energy-loss spectra by time-dependent density functional theory

    Science.gov (United States)

    Hung, L.; Guedj, C.; Bernier, N.; Blaise, P.; Olevano, V.; Sottile, F.

    2016-04-01

    We present the valence electron energy-loss spectrum and the dielectric function of monoclinic hafnia (m -HfO2) obtained from time-dependent density-functional theory (TDDFT) predictions and compared to energy-filtered spectroscopic imaging measurements in a high-resolution transmission-electron microscope. Fermi's golden rule density-functional theory (DFT) calculations can capture the qualitative features of the energy-loss spectrum, but we find that TDDFT, which accounts for local-field effects, provides nearly quantitative agreement with experiment. Using the DFT density of states and TDDFT dielectric functions, we characterize the excitations that result in the m -HfO2 energy-loss spectrum. The sole plasmon occurs between 13 and 16 eV, although the peaks ˜28 and above 40 eV are also due to collective excitations. We furthermore elaborate on the first-principles techniques used, their accuracy, and remaining discrepancies among spectra. More specifically, we assess the influence of Hf semicore electrons (5 p and 4 f ) on the energy-loss spectrum, and find that the inclusion of transitions from the 4 f band damps the energy-loss intensity in the region above 13 eV. We study the impact of many-body effects in a DFT framework using the adiabatic local-density approximation (ALDA) exchange-correlation kernel, as well as from a many-body perspective using "scissors operators" matched to an ab initio G W calculation to account for self-energy corrections. These results demonstrate some cancellation of errors between self-energy and excitonic effects, even for excitations from the Hf 4 f shell. We also simulate the dispersion with increasing momentum transfer for plasmon and collective excitation peaks.

  19. Synthesis, structure, growth and characterization of a novel organic NLO single crystal: Morpholin-4-ium p-aminobenzoate

    Energy Technology Data Exchange (ETDEWEB)

    Shanmugam, G. [Department of Physics, Anna University of Technology Tiruchirappalli, Tiruchirappalli 620024 (India); Ravi Kumar, K.; Sridhar, B. [X-ray Crystallography Division, Indian Institute of Chemical Technology, CSIR, Hyderabad 500007 (India); Brahadeeswaran, S., E-mail: sbrag67@yahoo.com [Department of Physics, Anna University of Technology Tiruchirappalli, Tiruchirappalli 620024 (India)

    2012-09-15

    Highlights: ► A new organic NLO crystal morpholin-4-ium p-aminobenzoate has been grown for the first time. ► The structure is reported for the first time in the literature. ► Thermal, optical and SHG studies suggest its suitability for various NLO applications. -- Abstract: The title compound, morpholin-4-ium p-aminobenzoate (MPABA)(C{sub 4}H{sub 10}NO{sup +},C{sub 7}H{sub 6}NO{sub 2}{sup −}), has been synthesized for the first time by the addition of morpholine with 4-aminobenzoic acid in equi-molar ratio and good quality single crystals have been grown by solution growth technique using methanol as a solvent. The molecular structure of the compound was solved and refined by Direct Methods using SHELXS97 and full-matrix least-squares technique using SHELXL97, respectively. MPABA crystallizes in a monoclinic system with unit cell parameters, a = 5.948(5) Å, b = 18.033(4) Å, c = 10.577(5) Å, β = 90.40(1)° and non-centrosymmetric space group Cc. The experimentally measured density and chemical compositions were found to be in good agreement with the theoretical values. The phases and functional groups of MPABA have been identified and confirmed through powder X-ray diffraction and Fourier transform infrared (FTIR) studies, respectively. The thermal stability and decomposition details were studied through TG/DTA thermograms. The UV–visible transmission spectra were recorded for the grown crystal and its NLO characteristic was explored by powder second harmonic generation (SHG) studies.

  20. Synthesis, structure, growth and characterization of a novel organic NLO single crystal: Morpholin-4-ium p-aminobenzoate

    International Nuclear Information System (INIS)

    Shanmugam, G.; Ravi Kumar, K.; Sridhar, B.; Brahadeeswaran, S.

    2012-01-01

    Highlights: ► A new organic NLO crystal morpholin-4-ium p-aminobenzoate has been grown for the first time. ► The structure is reported for the first time in the literature. ► Thermal, optical and SHG studies suggest its suitability for various NLO applications. -- Abstract: The title compound, morpholin-4-ium p-aminobenzoate (MPABA)(C 4 H 10 NO + ,C 7 H 6 NO 2 − ), has been synthesized for the first time by the addition of morpholine with 4-aminobenzoic acid in equi-molar ratio and good quality single crystals have been grown by solution growth technique using methanol as a solvent. The molecular structure of the compound was solved and refined by Direct Methods using SHELXS97 and full-matrix least-squares technique using SHELXL97, respectively. MPABA crystallizes in a monoclinic system with unit cell parameters, a = 5.948(5) Å, b = 18.033(4) Å, c = 10.577(5) Å, β = 90.40(1)° and non-centrosymmetric space group Cc. The experimentally measured density and chemical compositions were found to be in good agreement with the theoretical values. The phases and functional groups of MPABA have been identified and confirmed through powder X-ray diffraction and Fourier transform infrared (FTIR) studies, respectively. The thermal stability and decomposition details were studied through TG/DTA thermograms. The UV–visible transmission spectra were recorded for the grown crystal and its NLO characteristic was explored by powder second harmonic generation (SHG) studies.