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Sample records for materials crystal structure

  1. Materials research at Stanford University. [composite materials, crystal structure, acoustics

    NASA Technical Reports Server (NTRS)

    1975-01-01

    Research activity related to the science of materials is described. The following areas are included: elastic and thermal properties of composite materials, acoustic waves and devices, amorphous materials, crystal structure, synthesis of metal-metal bonds, interactions of solids with solutions, electrochemistry, fatigue damage, superconductivity and molecular physics and phase transition kinetics.

  2. Solar cell structure incorporating a novel single crystal silicon material

    DOEpatents

    Pankove, Jacques I.; Wu, Chung P.

    1983-01-01

    A novel hydrogen rich single crystal silicon material having a band gap energy greater than 1.1 eV can be fabricated by forming an amorphous region of graded crystallinity in a body of single crystalline silicon and thereafter contacting the region with atomic hydrogen followed by pulsed laser annealing at a sufficient power and for a sufficient duration to recrystallize the region into single crystal silicon without out-gassing the hydrogen. The new material can be used to fabricate semiconductor devices such as single crystal silicon solar cells with surface window regions having a greater band gap energy than that of single crystal silicon without hydrogen.

  3. Materials for Alternative Energies: Computational Materials Discovery and Crystal Structure Prediction

    NASA Astrophysics Data System (ADS)

    Wolverton, Chris

    2013-03-01

    Many of the key technological problems associated with alternative energies may be traced back to the lack of suitable materials. The materials discovery process may be greatly aided by the use of computational methods, particular those atomistic methods based on density functional theory. In this talk, we present an overview of recent work on energy-related materials from density-functional based approaches. We have developed novel computational tools which enable accurate prediction of crystal structures for new materials (using both Monte Carlo and Genetic Algorithm based approaches), materials discovery via high-throughput, data mining techniques, and automated phase diagram calculations. We highlight applications in the area of Li battery materials and hydrogen storage materials.

  4. Design of radial phononic crystal using annular soft material with low-frequency resonant elastic structures

    NASA Astrophysics Data System (ADS)

    Gao, Nansha; Wu, Jiu Hui; Yu, Lie; Xin, Hang

    2016-10-01

    Using FEM, we theoretically study the vibration properties of radial phononic crystal (RPC) with annular soft material. The band structures, transmission spectra, and displacement fields of eigenmode are given to estimate the starting and cut-off frequency of band gaps. Numerical calculation results show that RPC with annular soft material can yield low-frequency band gaps below 350 Hz. Annular soft material decreases equivalent stiffness of the whole structure effectively, and makes corresponding band gaps move to the lower frequency range. Physical mechanism behind band gaps is the coupling effect between long or traveling wave in plate matrix and the vibrations of corrugations. By changing geometrical dimensions of plate thickness e, the length of silicone rubber h2, and the corrugation width b, we can control the location and width of the first band gap. These research conclusions of RPC structure with annular soft material can potentially be applied to optimize band gaps, generate filters, and design acoustic devices.

  5. Advancements in the Quantification of the Crystal Structure of ZNS Materials Produced in Variable Gravity

    NASA Astrophysics Data System (ADS)

    Castillo, Martin

    2016-07-01

    Screens and displays consume tremendous amounts of power. Global trends to significantly consume less power and increase battery life have led to the reinvestigation of electroluminescent materials. The state of the art in ZnS materials has not been furthered in the past 30 years and there is much potential in improving electroluminescent properties of these materials with advanced processing techniques. Self-propagating high temperature synthesis (SHS) utilises a rapid exothermic process involving high energy and nonlinearity coupled with a high cooling rate to produce materials formed outside of normal equilibrium boundaries thus possessing unique properties. The elimination of gravity during this process allows capillary forces to dominate mixing of the reactants which results in a superior and enhanced homogeneity in the product materials. ZnS type materials have been previously conducted in reduced gravity and normal gravity. It has been claimed in literature that a near perfect phases of ZnS wurtzite was produced. Although, the SHS of this material is possible at high pressures, there has been no quantitative information on the actual crystal structures and lattice parameters that were produced in this work. Utilising this process with ZnS doped with Cu, Mn, or rare earth metals such as Eu and Pr leads to electroluminescence properties, thus making this an attractive electroluminescent material. The work described here will revisit the synthesis of ZnS via high pressure SHS and will re-examine the work performed in both normal gravity and in reduced gravity within the ZARM drop tower facility. Quantifications in the lattice parameters, crystal structures, and phases produced will be presented to further explore the unique structure-property performance relationships produced from the SHS of ZnS materials.

  6. Synthesis, growth, structure and characterization of chalcone crystal: A novel organic NLO material

    NASA Astrophysics Data System (ADS)

    Agilandeshwari, R.; Meenatchi, V.; Meenakshisundaram, S. P.

    2016-08-01

    Single crystals of a chalcone, (E)-3-(4-bromophenyl)-1-(2-hydroxyphenyl)prop-2-en-1-one (BHP), were grown by the slow evaporation solution growth technique. The structure is elucidated by single-crystal X-ray diffraction analysis and the crystal belongs to the monoclinic system with noncentrosymmetric space group P21. Optical studies reveal that the absorption is minimum in the visible region and the cut-off wavelength is at ∼468 nm. The band-gap energy was estimated by the application of the Kubelka-Munk algorithm. The powder X-ray diffraction pattern reveals the good crystallinity of the as-grown specimen. The vibrational patterns in FT-IR are used to identify the functional groups and thermal studies indicate the stability of the material. The second harmonic generation efficiency (SHG), as estimated by Kurtz and Perry powder technique, reveals the superior nonlinear optical character of this material. Hirshfeld surface analysis is done to quantify the intermolecular interactions, responsible for developing a nonlinear atmosphere. As-grown crystals were further characterized by SEM, NMR, mass spectrometry and elemental analysis.

  7. Theoretical Studies on the Electronic Structures and Properties of Complex Ceramic Crystals and Novel Materials

    SciTech Connect

    Ching, Wai-Yim

    2012-01-14

    This project is a continuation of a long program supported by the Office of Basic Energy Science in the Office of Science of DOE for many years. The final three-year continuation started on November 1, 2005 with additional 1 year extension to October 30, 2009. The project was then granted a two-year No Cost Extension which officially ended on October 30, 2011. This report covers the activities within this six year period with emphasis on the work completed within the last 3 years. A total of 44 papers with acknowledgement to this grant were published or submitted. The overall objectives of this project are as follows. These objectives have been evolved over the six year period: (1) To use the state-of-the-art computational methods to investigate the electronic structures of complex ceramics and other novel crystals. (2) To further investigate the defects, surfaces/interfaces and microstructures in complex materials using large scale modeling. (3) To extend the study on ceramic materials to more complex bioceramic crystals. (4) To initiate the study on soft condensed matters including water and biomolecules. (5) To focus on the spectroscopic studies of different materials especially on the ELNES and XANES spectral calculations and their applications related to experimental techniques. (6) To develop and refine computational methods to be effectively executed on DOE supercomputers. (7) To evaluate mechanical properties of different crystals and those containing defects and relate them to the fundamental electronic structures. (8) To promote and publicize the first-principles OLCAO method developed by the PI (under DOE support for many years) for applications to large complex material systems. (9) To train a new generation of graduate students and postdoctoral fellows in modern computational materials science and condensed matter physics. (10) To establish effective international and domestic collaborations with both experimentalists and theorists in materials

  8. Advanced thermoelectric materials with enhanced crystal lattice structure and methods of preparation

    NASA Technical Reports Server (NTRS)

    Fleurial, Jean-Pierre (Inventor); Caillat, Thierry F. (Inventor); Borshchevsky, Alexander (Inventor)

    1998-01-01

    New skutterudite phases including Ru.sub.0.5 Pd.sub.0.5 Sb.sub.3, RuSb.sub.2 Te, and FeSb.sub.2 Te, have been prepared having desirable thermoelectric properties. In addition, a novel thermoelectric device has been prepared using skutterudite phase Fe.sub.0.5 Ni.sub.0.5 Sb.sub.3. The skutterudite-type crystal lattice structure of these semiconductor compounds and their enhanced thermoelectric properties results in semiconductor materials which may be used in the fabrication of thermoelectric elements to substantially improve the efficiency of the resulting thermoelectric device. Semiconductor materials having the desired skutterudite-type crystal lattice structure may be prepared in accordance with the present invention by using powder metallurgy techniques. Measurements of electrical and thermal transport properties of selected semiconductor materials prepared in accordance with the present invention, demonstrated high Hall mobilities and good Seebeck coefficients. These materials have low thermal conductivity and relatively low electrical resistivity, and are good candidates for low temperature thermoelectric applications.

  9. Prediction and Design of Materials from Crystal Structures to Nanocrystal Morphology and Assembly

    NASA Astrophysics Data System (ADS)

    Hennig, Richard

    2012-02-01

    Predictions of structure formation by computational methods have the potential to accelerate materials discovery and design. Here we present two computational approaches for the prediction of crystal structures and the morphology of nanoparticles. Many materials properties are controlled by composition and crystal structure. We show that evolutionary algorithms coupled to ab-initio relaxations can accurately predict the crystal structure and composition of compounds without any prior information about the system. We will discuss results for various systems including the prediction of unexpected quasi-1D and 2D electronic structures in Li-Be compounds under pressure [1] and of the crystal structure of the superconducting high-pressure phase of Eu [2]. The self-assembly of nanocrystals into mesoscale superlattices provides a path to the design of materials with tunable electronic, physical and chemical properties for various applications. The self-assembly is controlled by the nanocrystal shape and by ligand-mediated interactions between them. To understand this, it is necessary to know the effect of the ligands on the surface energies (which tune the nanocrystal shape), as well as the relative coverage of the different facets (which control the interactions). Density functional calculations for the binding energy of oleic acid-based ligands on PbSe nanocrystals determine the surface energies as a function of ligand coverage. The Wulff construction predicts the thermodynamic equilibrium shape of the PbSe nanocrystals as a function of the ligand coverage. We show that the different ligand binding energies on the 100 and 111 facets results in different ligand coverages on the facets and predict a transition in the equilibrium shape from octahedral to cubic when increasing the ligand concentration during synthesis. Our results furthermore suggest that the experimentally observed transformation of the nanocrystal superlattice structure from fcc to bcc is caused by the

  10. Correlation between hierarchical structure of crystal networks and macroscopic performance of mesoscopic soft materials and engineering principles.

    PubMed

    Lin, Naibo; Liu, Xiang Yang

    2015-11-01

    This review examines how the concepts and ideas of crystallization can be extended further and applied to the field of mesoscopic soft materials. It concerns the structural characteristics vs. the macroscopic performance, and the formation mechanism of crystal networks. Although this subject can be discussed in a broad sense across the area of mesoscopic soft materials, our main focus is on supramolecular materials, spider and silkworm silks, and biominerals. First, the occurrence of a hierarchical structure, i.e. crystal network and domain network structures, will facilitate the formation kinetics of mesoscopic phases and boost up the macroscopic performance of materials in some cases (i.e. spider silk fibres). Second, the structure and performance of materials can be correlated in some way by the four factors: topology, correlation length, symmetry/ordering, and strength of association of crystal networks. Moreover, four different kinetic paths of crystal network formation are identified, namely, one-step process of assembly, two-step process of assembly, mixed mode of assembly and foreign molecule mediated assembly. Based on the basic mechanisms of crystal nucleation and growth, the formation of crystal networks, such as crystallographic mismatch (or noncrystallographic) branching (tip branching and fibre side branching) and fibre/polymeric side merging, are reviewed. This facilitates the rational design and construction of crystal networks in supramolecular materials. In this context, the (re-)construction of a hierarchical crystal network structure can be implemented by thermal, precipitate, chemical, and sonication stimuli. As another important class of soft materials, the unusual mechanical performance of spider and silkworm silk fibres are reviewed in comparison with the regenerated silk protein derivatives. It follows that the considerably larger breaking stress and unusual breaking strain of spider silk fibres vs. silkworm silk fibres can be interpreted

  11. Correlation between hierarchical structure of crystal networks and macroscopic performance of mesoscopic soft materials and engineering principles.

    PubMed

    Lin, Naibo; Liu, Xiang Yang

    2015-11-01

    This review examines how the concepts and ideas of crystallization can be extended further and applied to the field of mesoscopic soft materials. It concerns the structural characteristics vs. the macroscopic performance, and the formation mechanism of crystal networks. Although this subject can be discussed in a broad sense across the area of mesoscopic soft materials, our main focus is on supramolecular materials, spider and silkworm silks, and biominerals. First, the occurrence of a hierarchical structure, i.e. crystal network and domain network structures, will facilitate the formation kinetics of mesoscopic phases and boost up the macroscopic performance of materials in some cases (i.e. spider silk fibres). Second, the structure and performance of materials can be correlated in some way by the four factors: topology, correlation length, symmetry/ordering, and strength of association of crystal networks. Moreover, four different kinetic paths of crystal network formation are identified, namely, one-step process of assembly, two-step process of assembly, mixed mode of assembly and foreign molecule mediated assembly. Based on the basic mechanisms of crystal nucleation and growth, the formation of crystal networks, such as crystallographic mismatch (or noncrystallographic) branching (tip branching and fibre side branching) and fibre/polymeric side merging, are reviewed. This facilitates the rational design and construction of crystal networks in supramolecular materials. In this context, the (re-)construction of a hierarchical crystal network structure can be implemented by thermal, precipitate, chemical, and sonication stimuli. As another important class of soft materials, the unusual mechanical performance of spider and silkworm silk fibres are reviewed in comparison with the regenerated silk protein derivatives. It follows that the considerably larger breaking stress and unusual breaking strain of spider silk fibres vs. silkworm silk fibres can be interpreted

  12. Liquid crystal materials and structures for image processing and 3D shape acquisition

    NASA Astrophysics Data System (ADS)

    Garbat, K.; Garbat, P.; Jaroszewicz, L.

    2012-03-01

    The image processing supported by liquid crystals device has been used in numerous imaging applications, including polarization imaging, digital holography and programmable imaging. Liquid crystals have been extensively studied and are massively used in display and optical processing technology. We present here the main relevant parameters of liquid crystal for image processing and 3D shape acquisition and we compare the main liquid crystal options which can be used with their respective advantages. We propose here to compare performance of several types of liquid crystal materials: nematic mixtures with high and medium optical and dielectrical anisotropies and relatively low rotational viscosities nematic materials which may operate in TN mode in mono and dual frequency addressing systems.

  13. Crystal Structure Prediction and its Application in Earth and Materials Sciences

    NASA Astrophysics Data System (ADS)

    Zhu, Qiang

    First of all, we describe how to predict crystal structure by evolutionary approach, and extend this method to study the packing of organic molecules, by our specially designed constrained evolutionary algorithm. The main feature of this new approach is that each unit or molecule is treated as a whole body, which drastically reduces the search space and improves the efficiency. The improved method is possibly to be applied in the fields of (1) high pressure phase of simple molecules (H2O, NH3, CH4, etc); (2) pharmaceutical molecules (glycine, aspirin, etc); (3) complex inorganic crystals containing cluster or molecular unit, (Mg(BH4)2, Ca(BH4)2, etc). One application of the constrained evolutionary algorithm is given by the study of (Mg(BH4)2, which is a promising materials for hydrogen storage. Our prediction does not only reproduce the previous work on Mg(BH4)2 at ambient condition, but also yields two new tetragonal structures at high pressure, with space groups P4 and I41/acd are predicted to be lower in enthalpy, by 15.4 kJ/mol and 21.2 kJ/mol, respectively, than the earlier proposed P42nm phase. We have simulated X-ray diffraction spectra, lattice dynamics, and equations of state of these phases. The density, volume contraction, bulk modulus, and the simulated XRD patterns of P4 and I41/acd structures are in excellent agreement with the experimental results. Two kinds of oxides (Xe-O and Mg-O) have been studied under megabar pressures. For XeO, we predict the existence of thermodynamically stable Xe-O compounds at high pressures (XeO, XeO2 and XeO3 become stable at pressures of 83, 102 and 114 GPa, respectively). For Mg-O, our calculations find that two extraordinary compounds MgO2 and Mg3O 2 become thermodynamically stable at 116 GPa and 500 GPa, respectively. Our calculations indicate large charge transfer in these oxides for both systems, suggesting that large electronegativity difference and pressure are the key factors favouring their formations. We also

  14. Nondestructive optical testing of the materials surface structure based on liquid crystals

    NASA Astrophysics Data System (ADS)

    Tomilin, M. G.; Stafeev, S. K.

    2011-08-01

    Thin layers of nematic liquid crystals (NLCs) may be used as recording media for visualizing structural and microrelief defects, distribution of low power physical fields and modifications of the surface. NLCs are more sensitive in comparison with cholesteric and smectic LCs having super molecular structures. The detecting properties of NLCs are based on local layers deformation, induced by surface fields and observed in polarizing microscope. The structural surface defects or physical field's distribution are dramatically change the distribution of surface tension. Surface defects recording becomes possible if NLC deformed structure is illuminated in transparent or reflective modes and observed in optical polarizing microscope and appearing image is compared with background structure. In this case one observes not the real defect but the local deformation in NLCs. The theory was developed to find out the real size of defects. The resolution of NLC layer is more than 2000 lines/mm. The fields of NLC application are solid crystals symmetry, minerals, metals, semiconductors, polymers and glasses structure inhomogeneities and optical coatings defects detecting. The efficiency of NLC method in biophotonics is illustrated by objective detecting cancer tissues character and visualizing the interaction traces of grippe viruses with antibodies. NLCs may detect solvent components structure in tea, wine and perfume giving unique information of their structure. It presents diagnostic information alternative to dyes and fluorescence methods. For the first time the structures of some juices and beverages are visualized to illustrate the unique possibilities of NLCs.

  15. Thermoelectric material including a multiple transition metal-doped type I clathrate crystal structure

    DOEpatents

    Yang, Jihui; Shi, Xun; Bai, Shengqiang; Zhang, Wenqing; Chen, Lidong; Yang, Jiong

    2012-01-17

    A thermoelectric material includes a multiple transition metal-doped type I clathrate crystal structure having the formula A.sub.8TM.sub.y.sub.1.sup.1TM.sub.y.sub.2.sup.2 . . . TM.sub.y.sub.n.sup.nM.sub.zX.sub.46-y.sub.1.sub.-y.sub.2.sub.- . . . -y.sub.n.sub.-z. In the formula, A is selected from the group consisting of barium, strontium, and europium; X is selected from the group consisting of silicon, germanium, and tin; M is selected from the group consisting of aluminum, gallium, and indium; TM.sup.1, TM.sup.2, and TM.sup.n are independently selected from the group consisting of 3d, 4d, and 5d transition metals; and y.sub.1, y.sub.2, y.sub.n and Z are actual compositions of TM.sup.1, TM.sup.2, TM.sup.n, and M, respectively. The actual compositions are based upon nominal compositions derived from the following equation: z=8q.sub.A-|.DELTA.q.sub.1|y.sub.1-|.DELTA.q.sub.2|y.sub.2- . . . -|.DELTA.q.sub.n|y.sub.n, wherein q.sub.A is a charge state of A, and wherein .DELTA.q.sub.1, .DELTA.q.sub.2, .DELTA.q.sub.n are, respectively, the nominal charge state of the first, second, and n-th TM.

  16. Materials optimization of the magnonic gap in three-dimensional magnonic crystals with spheres in hexagonal structure

    NASA Astrophysics Data System (ADS)

    Krawczyk, M.; Klos, J.; Sokolovskyy, M. L.; Mamica, S.

    2010-11-01

    We present the results of plane wave method-based calculations adopted to magnonic band structures for exchange spin waves propagating in three-dimensional magnonic crystals (MCs) composed of two ferromagnetic metals. The crystals under consideration consist of a system of ferromagnetic spheres arranged in sites of a hexagonal lattice and embedded in a ferromagnetic material. Having analyzed all the possible combinations of magnonic crystal component materials from: Co, Ni, Fe, and Py (for spheres and matrix), we find material configurations for which either absolute or partial magnonic gaps occur in the spin-wave spectrum of the MC. We also demonstrate that the opening of a magnonic gap necessitates a sufficiently large contrast of magnetic parameters, and find the exchange length contrast to be the best measure of the capacity of the MC to produce a magnonic gap. Wider magnonic gaps are obtained in MCs in which the exchange length in the sphere material is larger than in the matrix. Among the MCs considered in this study, an absolute magnonic gap is obtained in a crystal with Ni spheres embedded in Fe.

  17. Ab-Initio Determination of Novel Crystal Structures of the Thermoelectric Material MgAgSb

    SciTech Connect

    Kirkham, Melanie J; Moreira Dos Santos, Antonio F; Rawn, Claudia J; Lara-Curzio, Edgar; Sharp, Jeff W.; Thompson, Alan

    2012-01-01

    Materials with the half-Heusler structure possess interesting electrical and magnetic properties, including potential for thermoelectric applications. MgAgSb is compositionally and structurally related to many half-Heusler materials, but has not been extensively studied. This work presents the high-temperature X-ray diffraction analysis of MgAgSb between 27 and 420 C, complemented with thermoelectric property measurements. MgAgSb is found to exist in three different structures in this temperature region, taking the half-Heusler structure at high temperatures, a Cu2Sb-related structure at intermediate temperatures, and a previously unreported tetragonal structure at room temperature. All three structures are related by a distorted Mg-Sb rocksalt-type sublattice, differing primarily in the Ag location among the available tetrahedral sites. Transition temperatures between the three phases correlate well with discontinuities in the Seebeck coefficient and electrical conductivity; the best performance occurs with the novel room temperature phase. For application of MgAgSb as a thermoelectric material, it may be desirable to develop methods to stabilize the room temperature phase at higher temperatures.

  18. Two inorganic-organic hybrid materials based on polyoxometalate anions and methylene blue: Preparations, crystal structures and properties

    SciTech Connect

    Nie Shanshan; Zhang Yaobin; Liu Bin; Li Zuoxi; Hu Huaiming; Xue Ganglin; Fu Feng; Wang Jiwu

    2010-12-15

    Two novel inorganic-organic hybrid materials based on an organic dye cation methylene blue (MB) and Lindqvist-type POM polyanions, [C{sub 22}H{sub 18}N{sub 3}S]{sub 2}Mo{sub 6}O{sub 19} 2DMF (1) and [C{sub 22}H{sub 18}N{sub 3}S]{sub 2}W{sub 6}O{sub 19} 2DMF (2) were synthesized under ambient conditions and characterized by CV, IR spectroscopy, solid diffuse reflectance spectrum, UV-vis spectra in DMF solution, luminescent spectrum and single crystal X-ray diffraction. Crystallographic data reveal that compounds 1 and 2 are isostructural and both crystallize in the triclinic space group P1-bar . Their crystal structures present that the layers of organic molecules and inorganic anions array alternatively, and there exist strong {pi}...{pi} stacking interactions between dimeric MB cations and near distance interactions among organic dye cations, Lindqvist-type POM polyanions and DMF molecules. The solid diffuse reflectance spectra and UV-vis spectra in DMF solution appear new absorption bands ascribed to the charge-transfer transition between the cationic MB donor and the POM acceptors. Studies of the photoluminescent properties show that the formation of 1 and 2 lead to the fluorescence quenching of starting materials. -- Graphical abstract: Their crystal structures present that the layers of organic molecules and inorganic anions array alternatively, and there exist strong {pi}...{pi} stacking interactions between dimeric MB cations. Display Omitted

  19. Formation of a twisted synclinic structure by an antiferroelectric liquid crystal material with strong quadrupolar interlayer coupling

    NASA Astrophysics Data System (ADS)

    Parry-Jones, Lesley; Elston, Steve

    2003-04-01

    Following the work of Rudquist et al. [J. Mater. Chem. 9, 1257 (1999)], the thresholdless mode exhibited by some devices filled with some antiferroelectric liquid crystal materials is widely accepted to be due to the formation of a twisted synclinic structure in the device. In this work, we consider under what circumstances this structure forms in preference to the expected anticlinic structure. We show that a strong polar interaction at the surfaces is a necessary but not sufficient condition, and that a strong quadrupolar component of the interlayer interaction is also required. Examination of the stability of the possible ground states reveals a simple explanation for the frequency and temperature dependent electro-optical properties that are observed experimentally, including priming.

  20. Crystal growth, structure and characterizations of a new semiorganic nonlinear optical material-{beta}-Alanine zinc chloride

    SciTech Connect

    Anbuchezhiyan, M.; Ponnusamy, S.; Muthamizhchelvan, C.; Sivakumar, K.

    2010-08-15

    The title compound, {beta}-alanine zinc chloride-a new semiorganic nonlinear optical crystal was grown by slow evaporation technique. Single crystals of {beta}-alanine zinc chloride have been subjected to X-ray diffraction analysis to determine the crystal structure. The powder X-ray diffractogram of the crystal has also been recorded. The amount of carbon, nitrogen and hydrogen in the crystals was also estimated. Fourier Transform Infrared and Raman spectral measurements have been carried out on the grown crystals in order to identify the functional groups. The presence of hydrogen and carbon in the {beta}-alanine zinc chloride was confirmed by using proton and carbon nuclear magnetic resonance spectral analyses. The percentage of zinc in the crystal was determined by atomic absorption spectroscopy. Optical behavior such as ultraviolet-vis-near infrared transmittance spectrum and second harmonic generation has been investigated. The mechanical strength and thermal behavior of the grown crystal have been analyzed.

  1. Multiscale Modeling of Structurally-Graded Materials Using Discrete Dislocation Plasticity Models and Continuum Crystal Plasticity Models

    NASA Technical Reports Server (NTRS)

    Saether, Erik; Hochhalter, Jacob D.; Glaessgen, Edward H.

    2012-01-01

    A multiscale modeling methodology that combines the predictive capability of discrete dislocation plasticity and the computational efficiency of continuum crystal plasticity is developed. Single crystal configurations of different grain sizes modeled with periodic boundary conditions are analyzed using discrete dislocation plasticity (DD) to obtain grain size-dependent stress-strain predictions. These relationships are mapped into crystal plasticity parameters to develop a multiscale DD/CP model for continuum level simulations. A polycrystal model of a structurally-graded microstructure is developed, analyzed and used as a benchmark for comparison between the multiscale DD/CP model and the DD predictions. The multiscale DD/CP model follows the DD predictions closely up to an initial peak stress and then follows a strain hardening path that is parallel but somewhat offset from the DD predictions. The difference is believed to be from a combination of the strain rate in the DD simulation and the inability of the DD/CP model to represent non-monotonic material response.

  2. Structure, crystal growth, optical and mechanical studies of poly bis (thiourea) silver (I) nitrate single crystal: A new semi organic NLO material

    NASA Astrophysics Data System (ADS)

    Sivakumar, N.; Kanagathara, N.; Varghese, B.; Bhagavannarayana, G.; Gunasekaran, S.; Anbalagan, G.

    2014-01-01

    A new semi organic non linear optical polymeric crystal, bis (thiourea) silver (I) nitrate (TuAgN) with dimension 8 × 7 × 1.5 mm3 has been successfully grown from aqueous solution by slow evaporation solution technique. Single crystal X-ray diffraction study reveals that the crystal belongs to orthorhombic system with non centrosymmetric space group C2221. The crystalline perfection of the crystal was analyzed by high resolution X-ray diffraction (HRXRD) rocking curve measurements. Functional groups present in the crystal were analyzed qualitatively by infrared and Confocal Raman spectral analysis. Effects due to coordination of thiourea with metal ions were also discussed. Optical absorption study on TuAgN crystal shows the minimum absorption in the entire UV-Vis region and the lower cut off wavelength of TuAgN is found to be 318 nm. Thermal analysis shows that the material is thermally stable up to 180 °C. The mechanical strength and its parameters of the grown crystal were estimated by Vicker's microhardness test. The second harmonic generation (SHG) efficiency of the crystal was measured by Kurtz's powder technique infers that the crystal has nonlinear optical (NLO) efficiency 0.85 times that of KDP.

  3. Structure, crystal growth, optical and mechanical studies of poly bis (thiourea) silver (I) nitrate single crystal: a new semi organic NLO material.

    PubMed

    Sivakumar, N; Kanagathara, N; Varghese, B; Bhagavannarayana, G; Gunasekaran, S; Anbalagan, G

    2014-01-24

    A new semi organic non linear optical polymeric crystal, bis (thiourea) silver (I) nitrate (TuAgN) with dimension 8×7×1.5 mm(3) has been successfully grown from aqueous solution by slow evaporation solution technique. Single crystal X-ray diffraction study reveals that the crystal belongs to orthorhombic system with non centrosymmetric space group C2221. The crystalline perfection of the crystal was analyzed by high resolution X-ray diffraction (HRXRD) rocking curve measurements. Functional groups present in the crystal were analyzed qualitatively by infrared and Confocal Raman spectral analysis. Effects due to coordination of thiourea with metal ions were also discussed. Optical absorption study on TuAgN crystal shows the minimum absorption in the entire UV-Vis region and the lower cut off wavelength of TuAgN is found to be 318 nm. Thermal analysis shows that the material is thermally stable up to 180°C. The mechanical strength and its parameters of the grown crystal were estimated by Vicker's microhardness test. The second harmonic generation (SHG) efficiency of the crystal was measured by Kurtz's powder technique infers that the crystal has nonlinear optical (NLO) efficiency 0.85 times that of KDP.

  4. Crystal structure of the high-energy-density material guanylurea dipicryl­amide

    PubMed Central

    Deblitz, Raik; Hrib, Cristian G.; Hilfert, Liane; Edelmann, Frank T.

    2014-01-01

    The title compound, 1-carbamoylguanidinium bis­(2,4,6-tri­nitro­phen­yl)amide [H2NC(=O)NHC(NH2)2]+[N{C6H2(NO2)3-2,4,6}2]− (= guanylurea dipicryl­amide), was prepared as dark-red block-like crystals in 70% yield by salt-metathesis reaction between guanylurea sulfate and sodium dipicryl­amide. In the solid state, the new compound builds up an array of mutually linked guanylurea cations and dipicryl­amide anions. The crystal packing is dominated by an extensive network of N—H⋯O hydrogen bonds, resulting in a high density of 1.795 Mg m−3, which makes the title compound a potential secondary explosive. PMID:25249869

  5. Materials and structures

    NASA Technical Reports Server (NTRS)

    Saito, Theodore T.; Langenbeck, Sharon L.; Al-Jamily, Ghanim; Arnold, Joe; Barbee, Troy; Coulter, Dan; Dolgin, Ben; Fichter, Buck; George, Patricia; Gorenstein, Paul

    1992-01-01

    Materials and structures technology covers a wide range of technical areas. Some of the most pertinent issues for the Astrotech 21 missions include dimensionally stable structural materials, advanced composites, dielectric coatings, optical metallic coatings for low scattered light applications, low scattered light surfaces, deployable and inflatable structures (including optical), support structures in 0-g and 1-g environments, cryogenic optics, optical blacks, contamination hardened surfaces, radiation hardened glasses and crystals, mono-metallic telescopes and instruments, and materials characterization. Some specific examples include low coefficients of thermal expansion (CTE) structures (0.01 ppm/K), lightweight thermally stable mirror materials, thermally stable optical assemblies, high reliability/accuracy (1 micron) deployable structures, and characterization of nanometer level behavior of materials/structures for interferometry concepts. Large filled-aperture concepts will require materials with CTE's of 10(exp 9) at 80 K, anti-contamination coatings, deployable and erectable structures, composite materials with CTE's less than 0.01 ppm/K and thermal hysteresis, 0.001 ppm/K. Gravitational detection systems such as LAGOS will require rigid/deployable structures, dimensionally stable components, lightweight materials with low conductivity, and high stability optics. The Materials and Structures panel addressed these issues and the relevance of the Astrotech 21 mission requirements by dividing materials and structures technology into five categories. These categories, the necessary development, and applicable mission/program development phasing are summarized. For each of these areas, technology assessments were made and development plans were defined.

  6. Materials and structures

    NASA Astrophysics Data System (ADS)

    Saito, Theodore T.; Langenbeck, Sharon L.; Al-Jamily, Ghanim; Arnold, Joe; Barbee, Troy; Coulter, Dan; Dolgin, Ben; Fichter, Buck; George, Patricia; Gorenstein, Paul

    1992-08-01

    Materials and structures technology covers a wide range of technical areas. Some of the most pertinent issues for the Astrotech 21 missions include dimensionally stable structural materials, advanced composites, dielectric coatings, optical metallic coatings for low scattered light applications, low scattered light surfaces, deployable and inflatable structures (including optical), support structures in 0-g and 1-g environments, cryogenic optics, optical blacks, contamination hardened surfaces, radiation hardened glasses and crystals, mono-metallic telescopes and instruments, and materials characterization. Some specific examples include low coefficients of thermal expansion (CTE) structures (0.01 ppm/K), lightweight thermally stable mirror materials, thermally stable optical assemblies, high reliability/accuracy (1 micron) deployable structures, and characterization of nanometer level behavior of materials/structures for interferometry concepts. Large filled-aperture concepts will require materials with CTE's of 10(exp 9) at 80 K, anti-contamination coatings, deployable and erectable structures, composite materials with CTE's less than 0.01 ppm/K and thermal hysteresis, 0.001 ppm/K. Gravitational detection systems such as LAGOS will require rigid/deployable structures, dimensionally stable components, lightweight materials with low conductivity, and high stability optics. The Materials and Structures panel addressed these issues and the relevance of the Astrotech 21 mission requirements by dividing materials and structures technology into five categories. These categories, the necessary development, and applicable mission/program development phasing are summarized. For each of these areas, technology assessments were made and development plans were defined.

  7. Synthesis, growth, structural, spectral, thermal, chemical etching, linear and nonlinear optical and mechanical studies of an organic single crystal 4-chloro 4-nitrostilbene (CONS): A potential NLO material

    NASA Astrophysics Data System (ADS)

    Dinakaran, Paul M.; Kalainathan, S.

    2013-07-01

    4-Chloro 4-nitrostilbene (CONS) a new organic nonlinear optical material has been synthesized. Employing slow evaporation method, good optical quality single crystals (dimensions up to 6 × 2 × 3 mm3) have been grown using ethyl methyl ketone (EMK) as a solvent. The grown crystals have been subjected to various characterizations such as single crystal X-ray diffraction, powder XRD, Fourier Transform Infrared spectroscopy (FTIR), proton NMR, solid UV absorption, SHG studies. Single crystal X-ray diffraction reveals that the crystal system belongs to monoclinic with noncentrosymmetric space group P21. The UV-Vis absorption spectrum has been recorded and found that the cut off wavelength is 380 nm. Functional groups and the structure of the title compound have been confirmed by FTIR and 1H NMR spectroscopic analyses respectively. Molecular mass of the CONS confirmed by the high resolution mass spectral analysis .The thermal behavior of the grown crystal has been studied by TG/DTA analysis and it shows the melting point is at 188.66 °C. Dislocations and growth pattern present in the grown crystal revealed by the etching study. The mechanical strength of the CONS crystal has been studied by Vicker's hardness measurement. The SHG efficiency of the grown crystal has been determined by Kurtz and Perry powder test which revealed that the CONS crystal (327 mV) has 15 times greater efficiency than that of KDP (21.7 mV).

  8. Crystal and electronic structures of nitridophosphate compounds as cathode materials for Na-ion batteries

    NASA Astrophysics Data System (ADS)

    Debbichi, M.; Lebègue, S.

    2015-08-01

    Using density-functional theory, we have studied the electronic and magnetic properties of two promising compounds that can be used as cathode materials, namely, Na2Fe2P3O9N and Na3TiP3O9N . When Na is extracted, we found the volume change to be quite small, with values of ˜-0.6 % for Na3TiP3O9N and -5 % for Na2Fe2P3O9N . Our calculated voltages with the Hubbard-type correction (GGA+U) approximation are 2.93 V for Na3TiP3O9N /Na2TiP3O9N and 2.68 V for Na2Fe2P3O9N /NaFe2P3O9N , in good agreement with the experimental data. Our results confirm that these compounds are very promising for rechargeable Na-ion batteries.

  9. Impact of crystal structure singularity on transport and electrochemical properties of Lix(LiyFezV1-y-z)O2 — electrode material for lithium batteries

    NASA Astrophysics Data System (ADS)

    Gędziorowski, Bartłomiej; Tobola, Janusz; Braun, Artur; Molenda, Janina

    2016-07-01

    Lithium vanadium oxide (LiVO2) and its substituted derivatives are a distinctive group of materials that may act both, as cathode and anode materials for Li-ion batteries. This paper presents influence of crystal structure singularity of Li(LiyFezV1-y-z)O2 (y=0, 0.03, 0.07, z=0, 0.05, 0.1) on transport and electrochemical properties of the compounds.

  10. Vaterite Crystals Contain Two Interspersed Crystal Structures

    NASA Astrophysics Data System (ADS)

    Kabalah-Amitai, Lee; Mayzel, Boaz; Kauffmann, Yaron; Fitch, Andrew N.; Bloch, Leonid; Gilbert, Pupa U. P. A.; Pokroy, Boaz

    2013-04-01

    Calcite, aragonite, and vaterite are the three anhydrous polymorphs of calcium carbonate, in order of decreasing thermodynamic stability. Although vaterite is not commonly found in geological settings, it is an important precursor in several carbonate-forming systems and can be found in biological settings. Because of difficulties in obtaining large, pure, single crystals, the crystal structure of vaterite has been elusive for almost a century. Using aberration-corrected high-resolution transmission electron microscopy, we found that vaterite is actually composed of at least two different crystallographic structures that coexist within a pseudo-single crystal. The major structure exhibits hexagonal symmetry; the minor structure, existing as nanodomains within the major matrix, is still unknown.

  11. Materials discovery through crystal growth

    NASA Astrophysics Data System (ADS)

    zur Loye, Hans-Conrad

    2016-04-01

    The discovery of new materials and associated desirable properties has been a driving force behind chemical innovation for centuries. When we look at some of the many recent technological advances, and how widespread and significant their impact has been, we appreciate how much they have relied on new materials. The increase in hard drive storage capacity due to new giant magneto-resistive materials, the ever-shrinking cell phone due to improved microwave dielectric materials, the enhancement in lithium battery storage capacity due to new intercalation materials, or the improved capacitor due to new ferroelectric materials are all excellent examples. How were these materials discovered? While there is no single answer, in all cases there was a First-Material, the archetype in which the phenomenon was first observed, the one that led to further investigations and the subsequent preparation of improved 2nd or 3rd generation materials. It is this First-Material, the archetype, that was discovered - often via crystal growth.

  12. Structural, optical, thermal and mechanical characterization of an organic nonlinear optical material: 4-methyl-3-nitrobenzoic acid single crystal

    NASA Astrophysics Data System (ADS)

    Bharathi, M. Divya; Ahila, G.; Mohana, J.; Chakkaravarthi, G.; Anbalagan, G.

    2016-11-01

    Organic single crystals of 4-methyl-3-nitrobenzoic acid (4M3N) have been grown by slow evaporation solution growth technique at room temperature. The single crystal X-ray diffraction study reveals that 4M3N crystallizes in monoclinic system with space group P21/n. The crystalline perfection of the crystal was analyzed by high resolution X-ray diffraction (HRXRD) measurements. The functional groups present in 4M3N have been identified from FT-IR and FT-Raman spectra. The lower cut-off wavelength of 4M3N is found to be 404 nm and the optical band gap is calculated as 2.91 eV. The refractive index shows normal behavior with wavelength. The physio chemical changes, decomposition and stability of the 4M3N compound were established by TG-DTA studies. Vickers microhardness measurement concludes that 4M3N belongs to soft material (n=2.5) category. The LDT value is found to be higher than that of KDP and some of the important organic NLO materials. The third order nonlinear refractive index and nonlinear absorption coefficient of the 4M3N have been measured by Z-scan studies. The imaginary and real parts of the third-order susceptibility values were determined as Im χ3=9.129×10-11 esu and Re χ3=1.4034×10-9 esu respectively. The dislocation density was calculated to be 3.0448×106 cm-2 which indicates the quality of the crystal.

  13. Pattern information extraction from crystal structures

    NASA Astrophysics Data System (ADS)

    Okuyan, Erhan; Güdükbay, Uğur; Gülseren, Oğuz

    2007-04-01

    Determining the crystal structure parameters of a material is an important issue in crystallography and material science. Knowing the crystal structure parameters helps in understanding the physical behavior of material. It can be difficult to obtain crystal parameters for complex structures, particularly those materials that show local symmetry as well as global symmetry. This work provides a tool that extracts crystal parameters such as primitive vectors, basis vectors and space groups from the atomic coordinates of crystal structures. A visualization tool for examining crystals is also provided. Accordingly, this work could help crystallographers, chemists and material scientists to analyze crystal structures efficiently. Program summaryTitle of program: BilKristal Catalogue identifier: ADYU_v1_0 Program summary URL:http://cpc.cs.qub.ac.uk/summaries/ADYU_v1_0 Program obtainable from: CPC Program Library, Queen's University of Belfast, N. Ireland Licensing provisions: None Programming language used: C, C++, Microsoft .NET Framework 1.1 and OpenGL Libraries Computer: Personal Computers with Windows operating system Operating system: Windows XP Professional RAM: 20-60 MB No. of lines in distributed program, including test data, etc.:899 779 No. of bytes in distributed program, including test date, etc.:9 271 521 Distribution format:tar.gz External routines/libraries: Microsoft .NET Framework 1.1. For visualization tool, graphics card driver should also support OpenGL Nature of problem: Determining crystal structure parameters of a material is a quite important issue in crystallography. Knowing the crystal structure parameters helps to understand physical behavior of material. For complex structures, particularly, for materials which also contain local symmetry as well as global symmetry, obtaining crystal parameters can be quite hard. Solution method: The tool extracts crystal parameters such as primitive vectors, basis vectors and identify the space group from

  14. Characterization of pore and crystal structure of synthesized LiBOB with varying quality of raw materials as electrolyte for lithium-ion battery

    NASA Astrophysics Data System (ADS)

    Lestariningsih, Titik; Ratri, Christin Rina; Wigayati, Etty Marty; Sabrina, Qolby

    2016-02-01

    Characterization of pore structure and crystal structure of the LiB(C2O4)2H2O or LIBOB compound has been performed in this study. These recent years, research regarding LiBOB electrolyte salt have been performed using analytical-grade raw materials, therefore this research was aimed to synthesized LiBOB electrolyte salt using the cheaper and abundant technical-grade raw materials. Lithium hydroxide (LiOH), oxalic acid dihydrate (H2C2O4.2H2O), and boric acid (H3BO3) both in technical-grade and analytical-grade quality were used as raw materials for the synthesis of LiBOB. Crystal structure characterization results of synthesized LiBOB from both technical-grade and analytical-grade raw materials have shown the existence of LiBOB and LiBOB hydrate phase with orthorombic structure. These results were also confirmed by FT-IR analysis, which showed the functional groups of LiBOB compounds. SEM analysis results showed that synthesized LiBOB has spherical structure, while commercial LiBOB has cylindrical structure. Synthesized LiBOB has a similar pore size of commercial LiBOB, i.e. 19 nm (mesoporous material). Surface area of synthesized LiBOB from analytical-grade raw materials and technical-grade materials as well as commercial LIBOB were 88.556 m2/g, 41.524 m2/g, and 108.776 m2/g, respectively. EIS analysis results showed that synthesized LiBOB from technical-grade raw materials has lower conductivity than synthesized LiBOB from analytical-grade raw materials.

  15. The crystal structure of waxes.

    PubMed

    Dorset, D L

    1995-12-01

    Quantitative electron crystallographic studies have been carried out on epitaxially oriented multi-component waxes. Intensities from two paraffin-based samples, an artificial six-component medium wax (equimolar distribution of chain lengths) and a petroleum-based wax (Gaussian distribution of chain lengths) have been used to determine their crystal structures. As found earlier for binary paraffin solid solutions, differences in molecular volume are compensated by longitudinal molecular shifts within individual lamellae. Nevertheless, each lamellar surface must remain flat enough, and with enough crystallographic order intact, to nucleate the next lamella, thus accounting for the observed long-range correlation in these crystals. Recrystallized beeswax also has a layer packing somewhat similar to the paraffin waxes. However, in this case, the lamellar order is 'frustrated' so that a certain amount of 'nematically' ordered material must be present, spanning the nascent lamellar interfaces. PMID:8554724

  16. Ionic Liquid Crystals: Versatile Materials.

    PubMed

    Goossens, Karel; Lava, Kathleen; Bielawski, Christopher W; Binnemans, Koen

    2016-04-27

    This Review covers the recent developments (2005-2015) in the design, synthesis, characterization, and application of thermotropic ionic liquid crystals. It was designed to give a comprehensive overview of the "state-of-the-art" in the field. The discussion is focused on low molar mass and dendrimeric thermotropic ionic mesogens, as well as selected metal-containing compounds (metallomesogens), but some references to polymeric and/or lyotropic ionic liquid crystals and particularly to ionic liquids will also be provided. Although zwitterionic and mesoionic mesogens are also treated to some extent, emphasis will be directed toward liquid-crystalline materials consisting of organic cations and organic/inorganic anions that are not covalently bound but interact via electrostatic and other noncovalent interactions.

  17. Emergent molecular theory of initiation of detonation: the effect of molecular and crystal structure on thermal stability of high density energy materials

    NASA Astrophysics Data System (ADS)

    Kukla, Maija; Tsyshevsky, Roman; Sharia, Onise

    The sensitivity to detonation initiation of high density energy materials along with their performance are two most important criteria for choosing the best material for explosive formulations, booster engines, detonators, etc. After numerous experimental and theoretical attempts to develop a single parameter describing sensitivity of different classes of energetic materials, one concludes that the complexity of physical and chemical explosive properties cannot be trivialized. We report here the results of our theoretical and computational studies of thermal decomposition mechanisms and kinetics of five classes of EM: pentaerythritol tetranitrate (PETN), nitramine cyclotetramethylene-tetranitramine (HMX), diamino-dinitroethene (DADNE), bis-(nitrofurazano)-furoxane (BNFF) and benchmark triamino-trinitrobenzene (TATB). Our modeling reveals how the thermal stability depends on the molecular structure of the material and how the crystal structure may additionally hinder or catalyze decomposition reactions. We will also discuss an effect of crystalline defects on sensitivity and performance of materials.

  18. Inorganic Crystal Structure Database (ICSD)

    National Institute of Standards and Technology Data Gateway

    SRD 84 FIZ/NIST Inorganic Crystal Structure Database (ICSD) (PC database for purchase)   The Inorganic Crystal Structure Database (ICSD) is produced cooperatively by the Fachinformationszentrum Karlsruhe(FIZ) and the National Institute of Standards and Technology (NIST). The ICSD is a comprehensive collection of crystal structure data of inorganic compounds containing more than 140,000 entries and covering the literature from 1915 to the present.

  19. Crystal structure of propaquizafop

    PubMed Central

    Jeon, Youngeun; Kim, Jineun; Lee, Sangjin; Kim, Tae Ho

    2014-01-01

    The title compound, C22H22ClN3O5 {systematic name: 2-(propan-2-yl­idene­amino­oxy)ethyl (R)-2-[4-(6-chloro­quin­oxalin-2-yl­oxy)phen­oxy]propionate}, is a herbicide. The asymmetric unit comprises two independent mol­ecules in which the dihedral angles between the phenyl ring and the quinoxaline ring plane are 75.93 (7) and 82.77 (8)°. The crystal structure features C—H⋯O, C—H⋯N, and C—H⋯Cl hydrogen bonds, as well as weak π–π inter­actions [ring-centroid separation = 3.782 (2) and 3.5952 (19) Å], resulting in a three-dimensional architecture. PMID:25553037

  20. From the molecular structure to spectroscopic and material properties: computational investigation of a bent-core nematic liquid crystal.

    PubMed

    Greco, Cristina; Marini, Alberto; Frezza, Elisa; Ferrarini, Alberta

    2014-05-19

    We present a computational investigation of the nematic phase of the bent-core liquid crystal A131. We use an integrated approach that bridges density functional theory calculations of molecular geometry and torsional potentials to elastic properties through the molecular conformational and orientational distribution function. This unique capability to simultaneously access different length scales enables us to consistently describe molecular and material properties. We can reassign (13)C NMR chemical shifts and analyze the dependence of phase properties on molecular shape. Focusing on the elastic constants we can draw some general conclusions on the unconventional behavior of bent-core nematics and highlight the crucial role of a properly-bent shape.

  1. Negative refraction and focusing analysis in a left-handed material slab and realization with a 3D photonic crystal structure

    NASA Astrophysics Data System (ADS)

    Ahmadlou, Majid; Kamarei, Mahmoud; Sheikhi, Mohammad Hossein

    2006-02-01

    The increasing interest in metamaterials and structures with negative refraction index requires a formulation capable of a full analysis of wave propagation in such materials and structures. Since two-dimensional (2D) problems have been largely explored in the literature, the natural step is a three-dimensional (3D) formulation of these structures. In this paper, (3D) formulation and simulation of a left-handed metamaterial slab using the finite-difference time domain (FDTD) method in conjunction with perfectly matched layers (PMLs) is presented, and also a (3D) photonic crystal (PC) based structure is presented as a candidate for replacing the left-handed medium slab to realize the negative index of refraction on natural dielectric substrates. The results of these simulations are compared with each other, and the resulting outputs of the developed model are in good agreement. The results demonstrate numerically the focusing of the field emitted from an omnidirectional line source placed in front of the slab and crystal. Both the source and the focus pattern are away from the slab interfaces at two sides of the slab to have a real, negative perfect image. The dimensions of the simulation domain are set to have both source and image in the resulted plots. The focus pattern shows the ability of a photonic crystal structure in making a true flat lens.

  2. Semiorganic nonlinear optical material: Crystal growth, structure and optical properties of NaB(L-C{sub 4}H{sub 4}O{sub 5}){sub 2}

    SciTech Connect

    Huang, Hongwei; Yao, Wenjiao; He, Ying; Tian, Na; Chen, Chuangtian; Zhang, Yihe

    2013-09-01

    Graphical abstract: - Highlights: • Semiorganic NLO material NaB(L-C{sub 4}H{sub 4}O{sub 5}){sub 2} has been grown with sizes up to 8 × 5 × 2 mm{sup 3}. • It crystallizes in the noncentrosymmetric Monoclinic space group P2. • Thermal analysis demonstrated NaB(L-C{sub 4}H{sub 4}O{sub 5}){sub 2} are thermally stable up to 280. • NaB(L-C{sub 4}H{sub 4}O{sub 5}){sub 2} has an absorption edge about 220 nm in the UV region. • It exhibits a NLO efficiency of about two times that of KDP (KH{sub 2}PO{sub 4}) standard. - Abstract: Single crystal of the semiorganic NLO material NaB(L-C{sub 4}H{sub 4}O{sub 5}){sub 2} has been grown with sizes up to 8 × 5 × 2 mm{sup 3} by the slow evaporation method. The crystal structure of this compound was determined by single crystal X-ray diffraction. It crystallizes in the Monoclinic space group P2 with lattice parameters a = 5.4045(11) Å, b = 11.692(2) Å, c = 9.4773(19) Å and Z = 2. Thermal analysis demonstrated NaB(L-C{sub 4}H{sub 4}O{sub 5}){sub 2} are thermally stable up to 280 °C. NaB(L-C{sub 4}H{sub 4}O{sub 5}){sub 2} exhibits an absorption edge about 220 nm in the UV region. The powder second-harmonic generation (SHG) measurement performed on the ground crystal indicates that it has a NLO efficiency of about 2 times that of KDP (KH{sub 2}PO{sub 4}) standard. In addition, the origin of stronger SHG effect was discussed.

  3. Demonstration of Crystal Structure.

    ERIC Educational Resources Information Center

    Neville, Joseph P.

    1985-01-01

    Describes an experiment where equal parts of copper and aluminum are heated then cooled to show extremely large crystals. Suggestions are given for changing the orientation of crystals by varying cooling rates. Students are more receptive to concepts of microstructure after seeing this experiment. (DH)

  4. On the crystal structure and compressional behavior of talc: a mineral of interest in petrology and material science

    NASA Astrophysics Data System (ADS)

    Gatta, G. Diego; Merlini, Marco; Valdrè, Giovanni; Liermann, Hanns-Peter; Nénert, Gwilherm; Rothkirch, André; Kahlenberg, Volker; Pavese, Alessandro

    2013-02-01

    The crystal structure of a natural triclinic talc (1 Tc polytype) [with composition: (Mg2.93Fe0.06)Σ2.99(Al0.02Si3.97)Σ3.99O10(OH)2.10] has been investigated by single-crystal X-ray diffraction at 223 and 170 K and by single-crystal neutron diffraction at 20 K. Both the anisotropic X-ray refinements (i.e. at 223 and 170 K) show that the two independent tetrahedra are only slightly distorted. For the two independent Mg-octahedra, the bond distances between cation-hydroxyl groups are significantly shorter than the others. The ditrigonal rotation angle of the six-membered ring of tetrahedra is modest ( α ~ 4°). The neutron structure refinement shows that the hydrogen-bonding scheme in talc consists of one donor site and three acceptors (i.e. trifurcated configuration), all the bonds having O···O ≤ 3.38 Å, H···O ~ 2.8 Å, and O-H···O ~ 111-116°. The three acceptors belong to the six-membered ring of tetrahedra juxtaposed to the octahedral sheet. The vibrational regime of the proton site appears being only slightly anisotropic. The elastic behavior of talc was investigated by means of in situ synchrotron single-crystal diffraction up to 16 GPa (at room temperature) using a diamond anvil cell. No evidence of phase transition has been observed within the pressure range investigated. P- V data fit, with an isothermal third-order Birch-Murnaghan equation of state, results as follows: V 0 = 454.7(10) Å3, K T0 = 56(3) GPa, and K' = 5.4(7). The "Eulerian finite strain" versus "normalized stress" plot yields: Fe(0) = 56(2) GPa and K' = 5.3(5). The compressional behavior of talc is strongly anisotropic, as reflected by the axial compressibilities (i.e. β( a): β( b): β( c) = 1.03:1:3.15) as well as by the magnitude and orientation of the unit-strain ellipsoid (with ɛ 1: ɛ 2: ɛ 3 = 1:1.37:3.21). A comparison between the elastic parameters of talc obtained in this study with those previously reported is carried out.

  5. Eco-friendly p-type Cu2SnS3 thermoelectric material: crystal structure and transport properties

    PubMed Central

    Shen, Yawei; Li, Chao; Huang, Rong; Tian, Ruoming; Ye, Yang; Pan, Lin; Koumoto, Kunihito; Zhang, Ruizhi; Wan, Chunlei; Wang, Yifeng

    2016-01-01

    As a new eco-friendly thermoelectric material, copper tin sulfide (Cu2SnS3) ceramics were experimentally studied by Zn-doping. Excellent electrical transport properties were obtained by virtue of 3-dimensionally conductive network for holes, which are less affected by the coexistence of cubic and tetragonal phases that formed upon Zn subsitition for Sn; a highest power factors ~0.84 mW m−1 K−2 at 723 K was achieved in the 20% doped sample. Moreover, an ultralow lattice thermal conductivity close to theoretical minimum was observed in these samples, which could be related to the disordering of atoms in the coexisting cubic and tetragonal phases and the interfaces. Thanks to the phonon-glass-electron-crystal features, a maximum ZT ~ 0.58 was obtained at 723 K, which stands among the tops for sulfide thermoelectrics at the same temperature. PMID:27666524

  6. Photonic crystals with active organic materials

    NASA Astrophysics Data System (ADS)

    Wu, Yeheng

    The concept of photonic crystals, which involves periodically arranged dielectrics that form a new type of material having novel photonic properties, was first proposed about two decades ago. Since then, a number of applications in photonic technology have been explored. Specifically, organic and hybrid photonic crystals are promising because of the unique advantages of the organic materials. A one-dimensional (1D) photonic crystal (multilayer) has high reflectance across a certain wavelength range. We report on studies of 1D multilayer polymer films that were fabricated using spin-coating, free film stacking, and co-extrusion techniques. For example, a stack fabricated by placing a laser dye-doped gain medium between two multilayer reflecting polymer films forms a micro-resonator laser or distributed Bragg laser. The resulting laser system is made entirely of plastic and is only several tens of micrometers in thickness. When the gain, a dye-doped medium, comprises one type of a two-type multilayer film, it results a laser exhibiting distributed feedback. At the edge of the photonic band, the group velocity becomes small and the density of photon states becomes high, which leads to laser emission. Such distributed feedback lasers were fabricated using the co-extrusion technique. The refractive indices and the photonic lattice determine the photonic band gap, which can be tuned by changing these parameters. Materials with Kerr nonlinearity exhibit a change in refractive index depending on the incident intensity of the light. To demonstrate such switching, electrochemical etching techniques on silicon wafers were used to form two-dimensional (2D) photonic crystals. By incorporating the nonlinear organic material into the 2D structure, we have made all-optical switches. The reflection of a beam from the 2D photonic crystal can be controlled by another beam because it induces a refractive index change in the active material by altering the reflection band. A mid

  7. Crystal structure determination of Efavirenz

    NASA Astrophysics Data System (ADS)

    Popeneciu, Horea; Tripon, Carmen; Borodi, Gheorghe; Pop, Mihaela Maria; Dumitru, Ristoiu

    2015-12-01

    Needle-shaped single crystals of the title compound, C14H9ClF3NO2, were obtained from a co-crystallization experiment of Efavirenz with maleic acid in a (1:1) ratio, using methanol as solvent. Crystal structure determination at room temperature revealed a significant anisotropy of the lattice expansion compared to the previously reported low-temperature structure. In both low- and room temperature structures the cyclopropylethynyl fragment in one of the asymmetric unit molecules is disordered. While at low-temperature only one C atom exhibits positional disorder, at room temperature the disorder is present for two C atoms of the cyclopropane ring.

  8. Making Crystals from Crystals: A Solid-State Route to the Engineering of Crystalline Materials, Polymorphs, Solvates and Co-Crystals; Considerations on the Future of Crystal Engineering

    NASA Astrophysics Data System (ADS)

    Braga, Dario; Curzi, Marco; Dichiarante, Elena; Giaffreda, Stefano Luca; Grepioni, Fabrizia; Maini, Lucia; Palladino, Giuseppe; Pettersen, Anna; Polito, Marco

    Making crystals by design is the paradigm of crystal engineering. The main goal is that of obtaining and controlling the collective properties of a crystalline material from the convolution of the physical and chemical properties of the individual building blocks (whether molecules, ions, or metal atoms and ligands) with crystal periodicity and symmetry. Crystal engineering encompasses nowadays all traditional sectors of chemistry from organic to inorganic, organometallic, biological and pharmaceutical chemistry and nanotechnology. The investigation and characterization of the products of a crystal engineering experiment require the utilization of solid state techniques, including theoretical and advanced crystallography methods. Moreover, reactions between crystalline solids and/or between a crystalline solid and a vapour can be used to obtain crystalline materials, including new crystal forms, solvates and co-crystals. Indeed, crystal polymorphism, resulting from different packing arrangements of the same molecular or supramolecular entity in the crystal structure, represents a challenge to crystal makers.

  9. Design of tunable transmission filter using one-dimensional defective photonic crystal structure containing electro-optic material

    NASA Astrophysics Data System (ADS)

    Bandyopadhyay, Rajorshi; Chakraborty, Rajib

    2015-11-01

    A narrowband tunable transmission filter suitable for wavelength division multiplexing is designed. The basic structure is a one-dimensional Fabry-Perot structure formed by layers of dielectric magnesium fluoride and electro-optic lithium niobate, which act as low and high refractive index material layers, respectively. A narrowband phase shifted transmission peak occurs within the stopband of the reflectance spectra of the structure by introducing the defect of a low-index material at a suitable position in the structure. The bandwidth of the peak depends on the number of bilayers and also on the operating wavelength. The phase shift of the transmission peak is linearly related to the wavelength under consideration. By adjusting the defect layer width, this shift of the transmission peak from the operating wavelength can be avoided. The device dimensions are so chosen that such a structure can be fabricated and used with presently available technology. A linear transmission peak tunability of 4 nm/10 V is achieved for this device by varying the refractive index of the electro-optic lithium niobate layer with externally applied voltage along its z axis. All the simulations have been carried out using the finite difference time domain method in a MATLAB® environment.

  10. Crystal chemistry and application development of uranyl extended structure and nanoscale materials and actinyl ion-substituted mineral phases

    NASA Astrophysics Data System (ADS)

    Wylie, Ernest M.

    The worldwide use of nuclear energy presents both significant advantages and challenges for society. Actinide research seeks to address these challenges and drive advancement in the fields of nuclear science and engineering. Here, key aspects of the fuel cycle are examined from both a fundamental and an applications-based perspective. Hydrothermal, ionothermal, room-temperature evaporation, and liquid diffusion synthesis techniques and single-crystal X-ray diffraction were used to study the structures of 18 uranyl compounds and six actinyl-doped mineral phases. These compounds represent a diverse group ranging from unique molecular clusters to novel and known extended structures isolated from aqueous and ionic liquid media. Ultrafiltration techniques were utilized to separate uranyl peroxide nanoclusters from complex aqueous solutions. Inductively coupled plasma optical emission spectroscopy and mass spectrometry were used to quantify elemental distributions in the feed and permeate solutions while Raman spectroscopy, small-angle X-ray scattering, and electrospray ionization mass spectrometry were used to define the characteristics of the cluster species across a range different solution conditions.

  11. Automating the application of smart materials for protein crystallization

    PubMed Central

    Khurshid, Sahir; Govada, Lata; EL-Sharif, Hazim F.; Reddy, Subrayal M.; Chayen, Naomi E.

    2015-01-01

    The fabrication and validation of the first semi-liquid nonprotein nucleating agent to be administered automatically to crystallization trials is reported. This research builds upon prior demonstration of the suitability of molecularly imprinted polymers (MIPs; known as ‘smart materials’) for inducing protein crystal growth. Modified MIPs of altered texture suitable for high-throughput trials are demonstrated to improve crystal quality and to increase the probability of success when screening for suitable crystallization conditions. The application of these materials is simple, time-efficient and will provide a potent tool for structural biologists embarking on crystallization trials. PMID:25760603

  12. Generation of crystal structures using known crystal structures as analogues

    PubMed Central

    Cole, Jason C.; Groom, Colin R.; Read, Murray G.; Giangreco, Ilenia; McCabe, Patrick; Reilly, Anthony M.; Shields, Gregory P.

    2016-01-01

    This analysis attempts to answer the question of whether similar molecules crystallize in a similar manner. An analysis of structures in the Cambridge Structural Database shows that the answer is yes – sometimes they do, particularly for single-component structures. However, one does need to define what we mean by similar in both cases. Building on this observation we then demonstrate how this correlation between shape similarity and packing similarity can be used to generate potential lattices for molecules with no known crystal structure. Simple intermolecular interaction potentials can be used to minimize these potential lattices. Finally we discuss the many limitations of this approach. PMID:27484374

  13. Predicting crystal structure by merging data mining with quantum mechanics.

    PubMed

    Fischer, Christopher C; Tibbetts, Kevin J; Morgan, Dane; Ceder, Gerbrand

    2006-08-01

    Modern methods of quantum mechanics have proved to be effective tools to understand and even predict materials properties. An essential element of the materials design process, relevant to both new materials and the optimization of existing ones, is knowing which crystal structures will form in an alloy system. Crystal structure can only be predicted effectively with quantum mechanics if an algorithm to direct the search through the large space of possible structures is found. We present a new approach to the prediction of structure that rigorously mines correlations embodied within experimental data and uses them to direct quantum mechanical techniques efficiently towards the stable crystal structure of materials.

  14. Structural materials and components

    NASA Technical Reports Server (NTRS)

    Gagliani, John (Inventor); Lee, Raymond (Inventor)

    1982-01-01

    High density structural (blocking) materials composed of a polyimide filled with glass microballoons and methods for making such materials. Structural components such as panels which have integral edgings and/or other parts made of the high density materials.

  15. CuLi2Sn and Cu2LiSn: Characterization by single crystal XRD and structural discussion towards new anode materials for Li-ion batteries

    PubMed Central

    Fürtauer, Siegfried; Effenberger, Herta S.; Flandorfer, Hans

    2014-01-01

    The stannides CuLi2Sn (CSD-427095) and Cu2LiSn (CSD-427096) were synthesized by induction melting of the pure elements and annealing at 400 °C. The phases were reinvestigated by X-ray powder and single-crystal X-ray diffractometry. Within both crystal structures the ordered CuSn and Cu2Sn lattices form channels which host Cu and Li atoms at partly mixed occupied positions exhibiting extensive vacancies. For CuLi2Sn, the space group F-43m. was verified (structure type CuHg2Ti; a=6.295(2) Å; wR2(F²)=0.0355 for 78 unique reflections). The 4(c) and 4(d) positions are occupied by Cu atoms and Cu+Li atoms, respectively. For Cu2LiSn, the space group P63/mmc was confirmed (structure type InPt2Gd; a=4.3022(15) Å, c=7.618(3) Å; wR2(F²)=0.060 for 199 unique reflections). The Cu and Li atoms exhibit extensive disorder; they are distributed over the partly occupied positions 2(a), 2(b) and 4(e). Both phases seem to be interesting in terms of application of Cu–Sn alloys as anode materials for Li-ion batteries. PMID:25473128

  16. Automating the application of smart materials for protein crystallization

    SciTech Connect

    Khurshid, Sahir; Govada, Lata; EL-Sharif, Hazim F.; Reddy, Subrayal M.; Chayen, Naomi E.

    2015-03-01

    The first semi-liquid, non-protein nucleating agent for automated protein crystallization trials is described. This ‘smart material’ is demonstrated to induce crystal growth and will provide a simple, cost-effective tool for scientists in academia and industry. The fabrication and validation of the first semi-liquid nonprotein nucleating agent to be administered automatically to crystallization trials is reported. This research builds upon prior demonstration of the suitability of molecularly imprinted polymers (MIPs; known as ‘smart materials’) for inducing protein crystal growth. Modified MIPs of altered texture suitable for high-throughput trials are demonstrated to improve crystal quality and to increase the probability of success when screening for suitable crystallization conditions. The application of these materials is simple, time-efficient and will provide a potent tool for structural biologists embarking on crystallization trials.

  17. Crystal structure of cyproconazole

    PubMed Central

    Kang, Gihaeng; Kim, Jineun; Kwon, Eunjin; Kim, Tae Ho

    2015-01-01

    The title compound [systematic name: 2-(4-chloro­phen­yl)-3-cyclo­propyl-1-(1H-1,2,4-triazol-1-yl)butan-2-ol], C15H18ClN3O, is a conazole fungicide. The asymmetric unit comprises two enanti­omeric pairs (mol­ecules A and B) in which the dihedral angles between the chloro­phenyl and triazole rings are 46.54 (9) (mol­ecule A) and 67.03 (8)° (mol­ecule B). In the crystal, C—H⋯O, O—H⋯N and C—H⋯Cl hydrogen bonds and weak C—H⋯π inter­actions [3.473 (2) Å] link adjacent mol­ecules, forming columns along the a axis. PMID:26870467

  18. Crystal structure of flumioxazin

    PubMed Central

    Park, Hyunjin; Kim, Jineun; Kwon, Eunjin; Kim, Tae Ho

    2015-01-01

    The title compound {systematic name: 2-[7-fluoro-3,4-di­hydro-3-oxo-4-(prop-2-yn-1-yl)-2H-1,4-benzoxazin-6-yl]-4,5,6,7-tetra­hydro-1H-iso­indole-1,3(2H)-dione}, C19H15FN2O4, is a dicarboximide herbicide. The dihedral angle between the male­imide and benzene ring planes is 66.13 (5)°. In the crystal, C—H⋯O and C—H⋯F hydrogen bonds and weak C—H⋯π inter­actions [3.5601 (19) Å] link adjacent mol­ecules, forming two-dimensional networks extending parallel to the (110) plane. PMID:26594468

  19. Crystal structure determination of Efavirenz

    SciTech Connect

    Popeneciu, Horea Dumitru, Ristoiu; Tripon, Carmen Borodi, Gheorghe Pop, Mihaela Maria

    2015-12-23

    Needle-shaped single crystals of the title compound, C{sub 14}H{sub 9}ClF{sub 3}NO{sub 2}, were obtained from a co-crystallization experiment of Efavirenz with maleic acid in a (1:1) ratio, using methanol as solvent. Crystal structure determination at room temperature revealed a significant anisotropy of the lattice expansion compared to the previously reported low-temperature structure. In both low- and room temperature structures the cyclopropylethynyl fragment in one of the asymmetric unit molecules is disordered. While at low-temperature only one C atom exhibits positional disorder, at room temperature the disorder is present for two C atoms of the cyclopropane ring.

  20. Gallium Nitride Crystals: Novel Supercapacitor Electrode Materials.

    PubMed

    Wang, Shouzhi; Zhang, Lei; Sun, Changlong; Shao, Yongliang; Wu, Yongzhong; Lv, Jiaxin; Hao, Xiaopeng

    2016-05-01

    A type of single-crystal gallium nitride mesoporous membrane is fabricated and its supercapacitor properties are demonstrated for the first time. The supercapacitors exhibit high-rate capability, stable cycling life at high rates, and ultrahigh power density. This study may expand the range of crystals as high-performance electrode materials in the field of energy storage.

  1. Crystal structure refinement with SHELXL

    SciTech Connect

    Sheldrick, George M.

    2015-01-01

    New features added to the refinement program SHELXL since 2008 are described and explained. The improvements in the crystal structure refinement program SHELXL have been closely coupled with the development and increasing importance of the CIF (Crystallographic Information Framework) format for validating and archiving crystal structures. An important simplification is that now only one file in CIF format (for convenience, referred to simply as ‘a CIF’) containing embedded reflection data and SHELXL instructions is needed for a complete structure archive; the program SHREDCIF can be used to extract the .hkl and .ins files required for further refinement with SHELXL. Recent developments in SHELXL facilitate refinement against neutron diffraction data, the treatment of H atoms, the determination of absolute structure, the input of partial structure factors and the refinement of twinned and disordered structures. SHELXL is available free to academics for the Windows, Linux and Mac OS X operating systems, and is particularly suitable for multiple-core processors.

  2. Granular crystals: Nonlinear dynamics meets materials engineering

    DOE PAGESBeta

    Porter, Mason A.; Kevrekidis, Panayotis G.; Daraio, Chiara

    2015-11-01

    In this article, the freedom to choose the size, stiffness, and spatial distribution of macroscopic particles in a lattice makes granular crystals easily tailored building blocks for shock-absorbing materials, sound-focusing devices, acoustic switches, and other exotica.

  3. Synthetic thermoelectric materials comprising phononic crystals

    DOEpatents

    El-Kady, Ihab F; Olsson, Roy H; Hopkins, Patrick; Reinke, Charles; Kim, Bongsang

    2013-08-13

    Synthetic thermoelectric materials comprising phononic crystals can simultaneously have a large Seebeck coefficient, high electrical conductivity, and low thermal conductivity. Such synthetic thermoelectric materials can enable improved thermoelectric devices, such as thermoelectric generators and coolers, with improved performance. Such synthetic thermoelectric materials and devices can be fabricated using techniques that are compatible with standard microelectronics.

  4. Growth, structural, optical and mechanical studies on acid mixed glycine metal salt (GABN) crystal as potential NLO material

    NASA Astrophysics Data System (ADS)

    Khandpekar, Mahendra M.; Dongare, Shailesh S.; Patil, Shirish B.; Pati, Shankar P.

    2012-03-01

    Transparent crystals of α-glycine with ammonium nitrate and barium nitrate (GABN) have been grown from aqueous solution by slow evaporation technique at room temperature. Crystals of size 11 × 7 × 4 mm 3 have been obtained in about 3-4 weeks time. The solubility of GABN has been determined in water. The grown crystal belongs to orthorhombic system with cell parameters a = 7.317 A.U, b = 12.154 A.U and c = 5.468 A.U with a unit cell volume 486.35 (A.U) 3. The presence of chemical components/groups has been identified by CHN, EDAX and NMR analysis. Comparative IR and Raman studies indicate a molecule with a lack of centre of symmetry. A wide transparency window useful for optoelectronic applications is indicated by the UV Studies. Using a Nd-YAG laser (1064 nm), the optical second harmonic generation (SHG) conversion efficiency of GABN is found to be 1.406 times of that of standard KDP. On exposure to light the GABN crystals are found to exhibit negative photoconductivity. I-V characteristics, SEM studies, dielectrics studies, and Vickers micro hardness measurement have been carried out.

  5. Fundamental Studies of Crystal Growth of Microporous Materials

    NASA Technical Reports Server (NTRS)

    Dutta, P.; George, M.; Ramachandran, N.; Schoeman, B.; Curreri, Peter A. (Technical Monitor)

    2002-01-01

    Microporous materials are framework structures with well-defined porosity, often of molecular dimensions. Zeolites contain aluminum and silicon atoms in their framework and are the most extensively studied amongst all microporous materials. Framework structures with P, Ga, Fe, Co, Zn, B, Ti and a host of other elements have also been made. Typical synthesis of microporous materials involve mixing the framework elements (or compounds, thereof) in a basic solution, followed by aging in some cases and then heating at elevated temperatures. This process is termed hydrothermal synthesis, and involves complex chemical and physical changes. Because of a limited understanding of this process, most synthesis advancements happen by a trial and error approach. There is considerable interest in understanding the synthesis process at a molecular level with the expectation that eventually new framework structures will be built by design. The basic issues in the microporous materials crystallization process include: (1) Nature of the molecular units responsible for the crystal nuclei formation; (2) Nature of the nuclei and nucleation process; (3) Growth process of the nuclei into crystal; (4) Morphological control and size of the resulting crystal; (5) Surface structure of the resulting crystals; (6) Transformation of frameworks into other frameworks or condensed structures. The NASA-funded research described in this report focuses to varying degrees on all of the above issues and has been described in several publications. Following is the presentation of the highlights of our current research program. The report is divided into five sections: (1) Fundamental aspects of the crystal growth process; (2) Morphological and Surface properties of crystals; (3) Crystal dissolution and transformations; (4) Modeling of Crystal Growth; (5) Relevant Microgravity Experiments.

  6. Lightweight Materials & Structures

    NASA Video Gallery

    The Lightweight Materials and Structures (LMS) project will mature high-payoff structures and materials technologies that have direct application to NASA’s future space exploration needs.One of the...

  7. Structural materials and components

    NASA Technical Reports Server (NTRS)

    Gagliani, John (Inventor); Lee, Raymond (Inventor)

    1982-01-01

    High density structural (blocking) materials composed of a polyimide filled with glass microballoons. Structural components such as panels which have integral edgings and/or other parts made of the high density materials.

  8. Structural materials and components

    NASA Technical Reports Server (NTRS)

    Gagliani, John (Inventor); Lee, Raymond (Inventor)

    1983-01-01

    High density structural (blocking) materials composed of a polyimide filled with glass microballoons. Structural components such as panels which have integral edgings and/or other parts made of the high density materials.

  9. Crystal chemistry and real structure of crystals

    NASA Astrophysics Data System (ADS)

    Bartl, H.; Bats, J. W.; Dyck, W.; Fuess, H.; Gregory, A.; Joswig, W.; Lottermoser, W.; Koerfer, M.; Mueller, R.; Schweiss, B. P.

    1984-03-01

    Elastic and inelastic scattering, X-ray diffraction and spectroscopy were combined to obtain a comprehensive picture of the properties of crystals. The electron density distribution allows one to verify the models of the theoretical chemistry. Systematic investigations of chemically similar anions (ClO3 and ClO4; S2O3, SO3 and SO4) show differences in bonding and reaction capability. The X-ray-neutron method applied to these anions shows maxima between 0.2 and 0.4 eXA to the power-3 in the bondings of the unbound electrons on S and D. For the SO3-group good agreement is found with theoretical calculations. The effect of the Mg (two times ionized) cation on the density is demonstrated on the water molecules of MgS2O3.6H2O and MgSO3.6H2O. Magnetic structure and magnetization density were investigated on CO3V2O8, Fe2SiO4 and Mn2SiO4 with polarized neutrons. The differences in magnetic moments of both cation states is also demonstrated for Fe2SiO4 with complementary Mossbauer measurements. Inelastic time of flight experiments allow predictions concerning the motion of the NH3-group in aniliniumbromide and of the water molecule in natural zeolites. The theoretical model to calculate the photon dispersion on CaSO4 shows good agreement with the measured dispersion curves.

  10. Crystal Structure of Bi

    SciTech Connect

    Borg, Stefan; Svensson, Goeran

    2001-02-15

    The room temperature structures of the two-layer Aurivillius phases Bi{sub 2.5}Me{sub 0.5}Nb{sub 2}O{sub 9} (Me=Na, K) have been refined with the Rietveld method from powder neutron diffraction data ({lambda}=1.470 {angstrom}). They consist of (Bi{sub 2}O{sub 2}){sup 2+} layers interleaved with perovskite (Bi{sub 0.5}Me{sub 0.5}Nb{sub 2}O{sub 7}){sup 2-} (Me=Na, K) slabs. The structures were refined in the orthorhombic space group A2{sub 1}am, Z=4, and the unit cell parameters of the two oxides are a= 5.4937(3), b=5.4571(4), c=24.9169(14) {angstrom} and a=5.5005(8), b=5.4958(8), c=25.2524(16) {angstrom}, respectively. The orthorhombic distortion increases with decreasing Me+ cation size in the perovskite layer (Bi/Me){sup 2+} site and the lone pair electrons from the Bi{sup 3+} cation are influencing the site distortion. This is in agreement with other two-layer Aurivillius phases and originates from bonding requirements depending on size and electronic environment.

  11. Crystal structure of guggulsterone Z

    SciTech Connect

    Gupta, V. K. Bandhoria, P.; Gupta, B. D.; Gupta, K. K.

    2006-03-15

    The crystal structure of the title compound (4,17(20)-trans-pregnadiene-3,16-dione, C{sub 21}H{sub 28}O{sub 2}) has been determined by direct methods using single-crystal X-ray diffraction data. The compound crystallizes into the orthorhombic space group P2{sub 1}2{sub 1}2{sub 1} with the unit cell parameters a = 7.908(2) A, b = 13.611(3) A, c = 16.309(4) A, and Z = 4. The structure has been refined to R = 0.058 for 3667 observed reflections. The bond distances and angles are in good agreement with guggulsterone E and other related steroid molecules. Ring A exists in the distorted sofa conformation, while rings B and C adopt the distorted chair conformation. Five-membered ring D is intermediate between the half-chair and envelope conformations. The A/B ring junction is quasi-trans, while ring systems B/C and C/D are trans fused about the C(8)-C(9) and C(13)-C(14) bonds, respectively. The steroid nucleus has a small twist, as shown by the C(19)-C(10)...C(13)-C(18) pseudo-torsion angle of 7.2{sup o}. The crystal structure is stabilized by intra-and intermolecular C-H...O hydrogen bonds.

  12. Fundamental Studies of Crystal Growth of Microporous Materials

    NASA Technical Reports Server (NTRS)

    Singh, Ramsharan; Doolittle, John, Jr.; Payra, Pramatha; Dutta, Prabir K.; George, Michael A.; Ramachandran, Narayanan; Schoeman, Brian J.

    2003-01-01

    Microporous materials are framework structures with well-defined porosity, often of molecular dimensions. Zeolites contain aluminum and silicon atoms in their framework and are the most extensively studied amongst all microporous materials. Framework structures with P, Ga, Fe, Co, Zn, B, Ti and a host of other elements have also been made. Typical synthesis of microporous materials involve mixing the framework elements (or compounds, thereof) in a basic solution, followed by aging in some cases and then heating at elevated temperatures. This process is termed hydrothermal synthesis, and involves complex chemical and physical changes. Because of a limited understanding of this process, most synthesis advancements happen by a trial and error approach. There is considerable interest in understanding the synthesis process at a molecular level with the expectation that eventually new framework structures will be built by design. The basic issues in the microporous materials crystallization process include: (a) Nature of the molecular units responsible for the crystal nuclei formation; (b) Nature of the nuclei and nucleation process; (c) Growth process of the nuclei into crystal; (d) Morphological control and size of the resulting crystal; (e) Surface structure of the resulting crystals; and (f) Transformation of frameworks into other frameworks or condensed structures.

  13. Electron diffraction and high-resolution transmission electron microscopy of the high temperature crystal structures of GexSb2Te3+x (x=1,2,3) phase change material

    NASA Astrophysics Data System (ADS)

    Kooi, B. J.; De Hosson, J. Th. M.

    2002-10-01

    The crystal structures of GeSb2Te4, Ge2Sb2Te5, and Ge3Sb2Te6 were determined using electron diffraction and high-resolution transmission electron microscopy. The structure determined for the former two crystals deviates from the ones proposed in the literature. These crystal structures were developed jointly upon cooling of liquid Ge2Sb2Te5. A stacking disorder parallel to the basal plane was observed that increases with increasing cooling rates. For the GexSb2Te3+x (x=1,2,3) crystals it is shown that an a,b,c stacking holds with an alternating stacking of x GeTe double layers identically present in binary GeTe and one Te-Sb-Te-Te-Sb- repeat unit also present in binary Sb2Te3. A stacking disorder is a logical consequence of building crystals with these two principal units. On the other hand, it is likely that all stable crystals of the Ge-Sb-Te systems are an ordered sequence of these two units. Some of the implications of these findings of the stable and metastable crystal structures that develop from amorphous Ge2Sb2Te5 are presented so as to understand the crucial crystallization process in Ge2Sb2Te5 phase change material.

  14. Photonic Crystal Laser-Driven Accelerator Structures

    SciTech Connect

    Cowan, Benjamin M.

    2007-08-22

    Laser-driven acceleration holds great promise for significantly improving accelerating gradient. However, scaling the conventional process of structure-based acceleration in vacuum down to optical wavelengths requires a substantially different kind of structure. We require an optical waveguide that (1) is constructed out of dielectric materials, (2) has transverse size on the order of a wavelength, and (3) supports a mode with speed-of-light phase velocity in vacuum. Photonic crystals---structures whose electromagnetic properties are spatially periodic---can meet these requirements. We discuss simulated photonic crystal accelerator structures and describe their properties. We begin with a class of two-dimensional structures which serves to illustrate the design considerations and trade-offs involved. We then present a three-dimensional structure, and describe its performance in terms of accelerating gradient and efficiency. We discuss particle beam dynamics in this structure, demonstrating a method for keeping a beam confined to the waveguide. We also discuss material and fabrication considerations. Since accelerating gradient is limited by optical damage to the structure, the damage threshold of the dielectric is a critical parameter. We experimentally measure the damage threshold of silicon for picosecond pulses in the infrared, and determine that our structure is capable of sustaining an accelerating gradient of 300 MV/m at 1550 nm. Finally, we discuss possibilities for manufacturing these structures using common microfabrication techniques.

  15. The crystal structure and crystal chemistry of fernandinite and corvusite

    USGS Publications Warehouse

    Evans, H.T.; Post, J.E.; Ross, D.R.; Nelen, J.A.

    1994-01-01

    Using type material of fernandinite from Minasragra, Peru, and corvusite from the Jack Claim, La Sal Mountains, Utah, the properties and crystal chemistry of these minerals have been determined by Rietveld analysis of the powder X-ray-diffraction patterns. The crystal structure of both species is isotypic with the V2O5 -type layer first found for ??-Ag0.68V2O5; it consists of chains of VO6 octahedra linked by opposite corners (parallel to b) condensed by edge-sharing to form the layer. The vanadium has average valence 4.8, and the resulting layer-charge is balanced by varying amounts of Ca, Na, and K in the interlayer region accompanied by labile water. This study has confirmed the validity of fernandinite as a unique mineral species. It is closely related to corvusite, from which it is distinguished on the basis of the dominant interlayer cation: Ca for fernandinite, Na for curvusite. -Authors

  16. An Example of Body-Centered Cubic Crystal Structure: The Atomium in Brussels as an Educative Tool for Introductory Materials Chemistry

    ERIC Educational Resources Information Center

    Pinto, Gabriel

    2012-01-01

    When students are introduced to the ways in which atoms are arranged in crystal structures, transposing the textbook illustrations into three-dimensional structures is difficult for some of them. To facilitate this transition, this article describes an approach to the study of the structure of solids through a well-known monument, the Atomium in…

  17. The Surface Structure of Ground Metal Crystals

    NASA Technical Reports Server (NTRS)

    Boas, W.; Schmid, E.

    1944-01-01

    The changes produced on metallic surfaces as a result of grinding and polishing are not as yet fully understood. Undoubtedly there is some more or less marked change in the crystal structure, at least, in the top layer. Hereby a diffusion of separated crystal particles may be involved, or, on plastic material, the formation of a layer in greatly deformed state, with possible recrystallization in certain conditions. Czochralski verified the existence of such a layer on tin micro-sections by successive observations of the texture after repeated etching; while Thomassen established, roentgenographically by means of the Debye-Scherrer method, the existence of diffused crystal fractions on the surface of ground and polished tin bars, which he had already observed after turning (on the lathe). (Thickness of this layer - 0.07 mm). Whether this layer borders direct on the undamaged base material or whether deformed intermediate layers form the transition, nothing is known. One observation ty Sachs and Shoji simply states that after the turning of an alpha-brass crystal the disturbance starting from the surface, penetrates fairly deep (approx. 1 mm) into the crystal (proof by recrystallization at 750 C).

  18. Design and realization of one-dimensional double hetero-structure photonic crystals for infrared-radar stealth-compatible materials applications

    SciTech Connect

    Wang, Zhixun; Cheng, Yongzhi Nie, Yan; Wang, Xian; Gong, Rongzhou

    2014-08-07

    In this paper, a new type one-dimensional (1D) double hetero-structure composite photonic crystal (CPC) for infrared-radar stealth-compatible materials applications was proposed and studied numerically and experimentally. First, based on transfer matrix method of thin-film optical theory, the propagation characteristics of the proposed structure comprising a stack of different alternating micrometer-thick layers of germanium and zinc sulfide were investigated numerically. Calculation results exhibit that this 1D single hetero-structure PC could achieve a flat high reflectivity gradually with increasing the number of the alternating media layers in a single broadband range. Then, based on principles of distributed Bragg reflector micro-cavity, a 1D double hetero-structure CPC comprising four PCs with thickness of 0.797 μm, 0.592 μm, 1.480 μm, and 2.114 μm, respectively, was proposed. Calculation results exhibit that this CPC could achieve a high reflectance of greater than 0.99 in the wavelength ranges of 3–5 μm and 8–14 μm and agreed well with experiment. Further experiments exhibit that the infrared emissivity of the proposed CPC is as low as 0.073 and 0.042 in the wavelength ranges of 3–5 μm and 8–12 μm, respectively. In addition, the proposed CPC can be used to construct infrared-radar stealth-compatible materials due to its high transmittance in radar wave band.

  19. Design and realization of one-dimensional double hetero-structure photonic crystals for infrared-radar stealth-compatible materials applications

    NASA Astrophysics Data System (ADS)

    Wang, Zhixun; Cheng, Yongzhi; Nie, Yan; Wang, Xian; Gong, Rongzhou

    2014-08-01

    In this paper, a new type one-dimensional (1D) double hetero-structure composite photonic crystal (CPC) for infrared-radar stealth-compatible materials applications was proposed and studied numerically and experimentally. First, based on transfer matrix method of thin-film optical theory, the propagation characteristics of the proposed structure comprising a stack of different alternating micrometer-thick layers of germanium and zinc sulfide were investigated numerically. Calculation results exhibit that this 1D single hetero-structure PC could achieve a flat high reflectivity gradually with increasing the number of the alternating media layers in a single broadband range. Then, based on principles of distributed Bragg reflector micro-cavity, a 1D double hetero-structure CPC comprising four PCs with thickness of 0.797 μm, 0.592 μm, 1.480 μm, and 2.114 μm, respectively, was proposed. Calculation results exhibit that this CPC could achieve a high reflectance of greater than 0.99 in the wavelength ranges of 3-5 μm and 8-14 μm and agreed well with experiment. Further experiments exhibit that the infrared emissivity of the proposed CPC is as low as 0.073 and 0.042 in the wavelength ranges of 3-5 μm and 8-12 μm, respectively. In addition, the proposed CPC can be used to construct infrared-radar stealth-compatible materials due to its high transmittance in radar wave band.

  20. The crystal structure of methane phase III

    NASA Astrophysics Data System (ADS)

    Neumann, Marcus A.; Press, Werner; Nöldeke, Christian; Asmussen, Bernd; Prager, Michael; Ibberson, Richard M.

    2003-07-01

    Methane is the simplest organic molecule, and like many supposedly simple molecular materials it has a rich phase diagram. While crystal structures could be determined for two of the solid phases, that of the low temperature phase III remained unsolved. Using high-resolution neutron powder diffraction and a direct-space Monte Carlo simulated annealing approach, this fundamental structure has now finally been solved. It is orthorhombic with space group Cmca, and 16 molecules in the unit cell. The structure is closely related to that of phase II, yet is no subgroup of it.

  1. Crystal structure and chemistry of a complex indium phosphate framework material, (ethylenediammonium)In{sub 3}P{sub 3}O{sub 12}(OH){sub 2}

    SciTech Connect

    Broach, Robert W.; Bedard, Robert L.; King, Lisa M.; Pluth, Joseph J.; Smith, Joseph V.; Kirchner, Richard M.

    2012-12-15

    The chemistry and structure of a novel indium phosphate material (RIPS-4), (H{sub 3}NCH{sub 2}CH{sub 2}NH{sub 3})In{sub 3}-P{sub 3}O{sub 12}(OH){sub 2}, are described. RIPS-4 was synthesized using ethylene diamine as a structure-directing organic agent. The X-ray crystal structure was determined from a 12 Multiplication-Sign 12 Multiplication-Sign 42 {mu}m{sup 3} crystal in space group C2/m with a=18.662(4) A, b=6.600(2) A, c=12.573(3) A and {beta}=120.92(1) Degree-Sign . The structure consists of a complex edge- and vertex-shared open framework of InO{sub 6} octahedra and PO{sub 4} tetrahedra enclosing cavities occupied by ethylenediamonium ions. One set of octahedra share opposing edges to form chains along the b-axis matching the structural unit in rutile (TiO{sub 2}). This rutile edge-shared chain has its projecting oxygen atoms shared with the vertexes of either a PO{sub 4} tetrahedron or a second type of InO{sub 6} octahedron. The O atoms are 2-connected, each to one In and one P, except for two protonated O atoms (hydroxyl groups) that connect to two and three In atoms, giving three- and four-coordinate O atoms, respectively. - Graphical abstract: The unique topology contains an unusual 4-connected oxygen atom (O{sub 1}) in a complex edge- and vertex-shared open framework of InO{sub 6} octahedra (blue) and PO{sub 4} tetrahedra (yellow) that encloses cavities occupied by ethylenediammonium ions. Highlights: Black-Right-Pointing-Pointer The structure has a unique open-framework topology. Black-Right-Pointing-Pointer The framework contains an unusual 4-connected oxygen atom. Black-Right-Pointing-Pointer Hydrogen bonds hold the ethylenediammonium ions in the cavities.

  2. Synthesis, crystal structure, vibrational spectra, optical properties and theoretical investigation of a two-dimensional self-assembled organic-inorganic hybrid material

    NASA Astrophysics Data System (ADS)

    Dammak, Hajer; Elleuch, Slim; Feki, Habib; Abid, Younes

    2016-11-01

    Organic-inorganic hybrid material of formula (C4H3SC2H4NH3)2[PbI4] was synthesized and studied by X-ray diffraction, Infrared absorption, Raman scattering, UV-Visible absorption and photoluminescence measurements. The molecule crystallizes as an organic-inorganic two-dimensional (2D) structure built up from infinite PbI6 octahedra surrounded by organic cations. Such a structure may be regarded as quantum wells system in which the inorganic layers act as semiconductor wells and the organic cations act as insulator barriers. Room temperature IR and Raman spectra were recorded in the 520-3500 and 10-3500 cm-1 frequency range, respectively. Optical absorption measurements performed on thin films of (C4H3SC2H4NH3)2[PbI4] revealed three distinct bands at 2.4, 2.66 and 3.25 eV. We also report DFT calculations of the electric dipole moments (μ), polarizability (α), the static first hyperpolarizability (β) and HOMO-LUMO analysis of the title compound investigated by GAUSSIAN 09 package. The calculated static first Hyperpolarizability is equal to 11.46 × 10-31 esu.

  3. Crystallization of Oxides as Functional Materials

    NASA Astrophysics Data System (ADS)

    Sun, Congting; Song, Shuyan; Xue, Dongfeng; Zhang, Hongjie

    2012-06-01

    Crystallization is essential to the manufacture of functional materials as varies as electronic devices, energy storage and conversion devices, and highly reactive catalysts. As an important part of functional materials, metal oxides possess wide applications and the crystallization of oxide materials has thus received considerable attention from both fundamental and technological perspectives. With particular emphasis on our recent laboratory results, this feature article gives a brief review in the field of crystallization of oxides. On the basis of chemical bonding theory of single crystal growth, we have simulated thermodynamic growth behaviors of various functional oxides such as ZnO, MgO, Cu2O, Nb2O5, V2O5, MnO2, SnO2, NiO, KDP/ADP, LiNbO3, and NaNbO3. Quantitatively analyzing bonding conditions of controllable crystallographic faces enables us to design proper synthesis strategies and optimize growth parameters, consequently obtaining functional oxides with desirable crystallization behaviors.

  4. Structural, optical, thermal, photoconductivity, laser damage threshold and fluorescence analysis of an organic material: β-P-amino benzoic acid single crystal

    NASA Astrophysics Data System (ADS)

    Chandran, SenthilKumar; Paulraj, Rajesh; Ramasamy, P.

    2016-02-01

    β-P-amino benzoic acid, an organic single crystal was grown by slow evaporation technique. Single crystal X-ray diffraction studies show that the grown crystal has β-polymorph of P-amino benzoic acid [β-PABA] form and the lattice parameters are a = 6.30 Å, b = 8.61 Å, c = 12.43 Å α = γ = 90° and β = 100.20°. FTIR analysis confirms that bands at 1588 cm-1, 1415 cm-1 are assigned to ring skeletal vibrations of title compound. The molecular structure of the grown crystal has been identified by Nuclear Magnetic Resonance spectral study. The optical absorbance spectrum from 200 to 1100 nm shows that there is an edge absorbance in UV region. Optical band gap of the crystal has been assessed from the absorbance spectrum. The thermal properties of crystals were evaluated from TG-DTA analysis, it exhibits that there is no weight loss up to 187 °C. Laser damage threshold indicates that the grown crystal has no surface damage up to 35 mJ. Photoconductivity and fluorescence spectral experiments are also carried out and the results are discussed.

  5. Novel Approach for Clustering Zeolite Crystal Structures.

    PubMed

    Lach-Hab, M; Yang, S; Vaisman, I I; Blaisten-Barojas, E

    2010-04-12

    Informatics approaches play an increasingly important role in the design of new materials. In this work we apply unsupervised statistical learning for identifying four framework-type attractors of zeolite crystals in which several of the zeolite framework types are grouped together. Zeolites belonging to these super-classes manifest important topological, chemical and physical similarities. The zeolites form clusters located around four core framework types: LTA, FAU, MFI and the combination of EDI, HEU, LTL and LAU. Clustering is performed in a 9-dimensional space of attributes that reflect topological, chemical and physical properties for each individual zeolite crystalline structure. The implemented machine learning approach relies on hierarchical top-down clustering approach and the expectation maximization method. The model is trained and tested on ten partially independent data sets from the FIZ/NIST Inorganic Crystal Structure Database.

  6. Composite structural materials

    NASA Technical Reports Server (NTRS)

    Loewy, R. G.; Wiberley, S. E.

    1985-01-01

    Various topics relating to composite structural materials for use in aircraft structures are discussed. The mechanical properties of high performance carbon fibers, carbon fiber-epoxy interface bonds, composite fractures, residual stress in high modulus and high strength carbon fibers, fatigue in composite materials, and the mechanical properties of polymeric matrix composite laminates are among the topics discussed.

  7. Iodobismuthates Containing One-Dimensional BiI4(-) Anions as Prospective Light-Harvesting Materials: Synthesis, Crystal and Electronic Structure, and Optical Properties.

    PubMed

    Yelovik, Natalie A; Mironov, Andrei V; Bykov, Mikhail A; Kuznetsov, Alexey N; Grigorieva, Anastasia V; Wei, Zheng; Dikarev, Evgeny V; Shevelkov, Andrei V

    2016-05-01

    Four iodobismuthates, LiBiI4·5H2O (1), MgBi2I8·8H2O (2), MnBi2I8·8H2O (3), and KBiI4·H2O (4), were prepared by a facile solution route and revealed thermal stability in air up to 120 °C. Crystal structures of compounds 1-4 were solved by a single crystal X-ray diffraction method. 1: space group C2/c, a = 12.535(2), b = 16.0294(18), c = 7.6214(9) Å, β = 107.189(11)°, Z = 4, R = 0.029. 2: space group P21/c, a = 7.559(2), b = 13.1225(15), c = 13.927(4) Å, β = 97.14(3)°, Z = 2, R = 0.031. 3: space group P21/c, a = 7.606(3), b = 13.137(3), c = 14.026(5) Å, β = 97.14(3)°, Z = 2, R = 0.056. 4: space group P21/n, a = 7.9050(16), b = 7.7718(16), c = 18.233(4) Å, β = 97.45(3)°, Z = 4, R = 0.043. All solid state structures feature one-dimensional (BiI4)(-) anionic chains built of [BiI6] octahedra that share two opposite edges in such a fashion that two iodine atoms in cis-positions remain terminal. The calculated electronic structures and observed optical properties confirmed that compounds 1-4 are semiconductors with direct band gaps of 1.70-1.76 eV, which correspond to their intense red color. It was shown that the cations do not affect the optical properties, and the optical absorption is primarily associated with the charge transfer from the I 5p orbitals at the top of the valence band to the Bi 6p orbitals at the bottom of the conduction band. Based on their properties and facile synthesis, the title compounds are proposed as promising light-harvesting materials for all-solid solar cells.

  8. Iodobismuthates Containing One-Dimensional BiI4(-) Anions as Prospective Light-Harvesting Materials: Synthesis, Crystal and Electronic Structure, and Optical Properties.

    PubMed

    Yelovik, Natalie A; Mironov, Andrei V; Bykov, Mikhail A; Kuznetsov, Alexey N; Grigorieva, Anastasia V; Wei, Zheng; Dikarev, Evgeny V; Shevelkov, Andrei V

    2016-05-01

    Four iodobismuthates, LiBiI4·5H2O (1), MgBi2I8·8H2O (2), MnBi2I8·8H2O (3), and KBiI4·H2O (4), were prepared by a facile solution route and revealed thermal stability in air up to 120 °C. Crystal structures of compounds 1-4 were solved by a single crystal X-ray diffraction method. 1: space group C2/c, a = 12.535(2), b = 16.0294(18), c = 7.6214(9) Å, β = 107.189(11)°, Z = 4, R = 0.029. 2: space group P21/c, a = 7.559(2), b = 13.1225(15), c = 13.927(4) Å, β = 97.14(3)°, Z = 2, R = 0.031. 3: space group P21/c, a = 7.606(3), b = 13.137(3), c = 14.026(5) Å, β = 97.14(3)°, Z = 2, R = 0.056. 4: space group P21/n, a = 7.9050(16), b = 7.7718(16), c = 18.233(4) Å, β = 97.45(3)°, Z = 4, R = 0.043. All solid state structures feature one-dimensional (BiI4)(-) anionic chains built of [BiI6] octahedra that share two opposite edges in such a fashion that two iodine atoms in cis-positions remain terminal. The calculated electronic structures and observed optical properties confirmed that compounds 1-4 are semiconductors with direct band gaps of 1.70-1.76 eV, which correspond to their intense red color. It was shown that the cations do not affect the optical properties, and the optical absorption is primarily associated with the charge transfer from the I 5p orbitals at the top of the valence band to the Bi 6p orbitals at the bottom of the conduction band. Based on their properties and facile synthesis, the title compounds are proposed as promising light-harvesting materials for all-solid solar cells. PMID:27074093

  9. Composite structural materials. [aircraft structures

    NASA Technical Reports Server (NTRS)

    Ansell, G. S.; Loewy, R. G.; Wiberley, S. E.

    1980-01-01

    The use of filamentary composite materials in the design and construction of primary aircraft structures is considered with emphasis on efforts to develop advanced technology in the areas of physical properties, structural concepts and analysis, manufacturing, and reliability and life prediction. The redesign of a main spar/rib region on the Boeing 727 elevator near its actuator attachment point is discussed. A composite fabrication and test facility is described as well as the use of minicomputers for computer aided design. Other topics covered include (1) advanced structural analysis methids for composites; (2) ultrasonic nondestructive testing of composite structures; (3) optimum combination of hardeners in the cure of epoxy; (4) fatigue in composite materials; (5) resin matrix characterization and properties; (6) postbuckling analysis of curved laminate composite panels; and (7) acoustic emission testing of composite tensile specimens.

  10. Impact of crystal structure singularity on transport and electrochemical properties of Lix(LiyFezV1‑y‑z)O2 — electrode material for lithium batteries

    NASA Astrophysics Data System (ADS)

    Gędziorowski, Bartłomiej; Tobola, Janusz; Braun, Artur; Molenda, Janina

    2016-07-01

    Lithium vanadium oxide (LiVO2) and its substituted derivatives are a distinctive group of materials that may act both, as cathode and anode materials for Li-ion batteries. This paper presents influence of crystal structure singularity of Li(LiyFezV1‑y‑z)O2 (y=0, 0.03, 0.07, z=0, 0.05, 0.1) on transport and electrochemical properties of the compounds.

  11. Composite structural materials

    NASA Technical Reports Server (NTRS)

    Loewy, R.; Wiberley, S. E.

    1986-01-01

    Overall emphasis is on basic long-term research in the following categories: constituent materials, composite materials, generic structural elements, processing science technology; and maintaining long-term structural integrity. Research in basic composition, characteristics, and processing science of composite materials and their constituents is balanced against the mechanics, conceptual design, fabrication, and testing of generic structural elements typical of aerospace vehicles so as to encourage the discovery of unusual solutions to present and future problems. Detailed descriptions of the progress achieved in the various component parts of this comprehensive program are presented.

  12. Predicting polymeric crystal structures by evolutionary algorithms

    NASA Astrophysics Data System (ADS)

    Zhu, Qiang; Sharma, Vinit; Oganov, Artem R.; Ramprasad, Ramamurthy

    2014-10-01

    The recently developed evolutionary algorithm USPEX proved to be a tool that enables accurate and reliable prediction of structures. Here we extend this method to predict the crystal structure of polymers by constrained evolutionary search, where each monomeric unit is treated as a building block with fixed connectivity. This greatly reduces the search space and allows the initial structure generation with different sequences and packings of these blocks. The new constrained evolutionary algorithm is successfully tested and validated on a diverse range of experimentally known polymers, namely, polyethylene, polyacetylene, poly(glycolic acid), poly(vinyl chloride), poly(oxymethylene), poly(phenylene oxide), and poly (p-phenylene sulfide). By fixing the orientation of polymeric chains, this method can be further extended to predict the structures of complex linear polymers, such as all polymorphs of poly(vinylidene fluoride), nylon-6 and cellulose. The excellent agreement between predicted crystal structures and experimentally known structures assures a major role of this approach in the efficient design of the future polymeric materials.

  13. Composite structural materials

    NASA Technical Reports Server (NTRS)

    Ansell, G. S.; Wiberley, S. E.

    1978-01-01

    The purpose of the RPI composites program is to develop advanced technology in the areas of physical properties, structural concepts and analysis, manufacturing, reliability and life prediction. Concommitant goals are to educate engineers to design and use composite materials as normal or conventional materials. A multifaceted program was instituted to achieve these objectives.

  14. Checking nucleic acid crystal structures.

    PubMed

    Das, U; Chen, S; Fuxreiter, M; Vaguine, A A; Richelle, J; Berman, H M; Wodak, S J

    2001-06-01

    The program SFCHECK [Vaguine et al. (1999), Acta Cryst. D55, 191-205] is used to survey the quality of the structure-factor data and the agreement of those data with the atomic coordinates in 105 nucleic acid crystal structures for which structure-factor amplitudes have been deposited in the Nucleic Acid Database [NDB; Berman et al. (1992), Biophys. J. 63, 751-759]. Nucleic acid structures present a particular challenge for structure-quality evaluations. The majority of these structures, and DNA molecules in particular, have been solved by molecular replacement of the double-helical motif, whose high degree of symmetry can lead to problems in positioning the molecule in the unit cell. In this paper, the overall quality of each structure was evaluated using parameters such as the R factor, the correlation coefficient and various atomic error estimates. In addition, each structure is characterized by the average values of several local quality indicators, which include the atomic displacement, the density correlation, the B factor and the density index. The latter parameter measures the relative electron-density level at the atomic position. In order to assess the quality of the model in specific regions, the same local quality indicators are also surveyed for individual groups of atoms in each structure. Several of the global quality indicators are found to vary linearly with resolution and less than a dozen structures are found to exhibit values significantly different from the mean for these indicators, showing that the quality of the nucleic acid structures tends to be rather uniform. Analysis of the mutual dependence of the values of different local quality indicators, computed for individual residues and atom groups, reveals that these indicators essentially complement each other and are not redundant with the B factor. Using several of these indicators, it was found that the atomic coordinates of the nucleic acid bases tend to be better defined than those of

  15. Septin crystallization for structural analysis.

    PubMed

    Valadares, N F; Garratt, R C

    2016-01-01

    Septins are filament-forming proteins found in many eukaryotes. Despite being important components of the cytoskeleton, only recently details of their macromolecular assemblies and crystal structures have started to appear in the literature. These are of fundamental importance to the understanding of cytoskeleton dynamics, membrane barrier formation, and bacterial caging, as well as essential cellular processes such as cell division, exocytosis, and vesicle trafficking. However, obtaining this data is frequently hindered by several experimental difficulties common to the majority of septin samples. Here we provide an overview of the current approaches to circumvent or minimize the experimental complications observed in septin crystallography focusing mainly, but not exclusively, on the choice of the septin construct and how to best prepare the sample itself. PMID:27473918

  16. Novel Microstructures for Polymer-Liquid Crystal Composite Materials

    NASA Technical Reports Server (NTRS)

    Magda, Jules J.

    2004-01-01

    There are a number of interface-dominated composite materials that contain a liquid crystalline (LC) phase in intimate contact with an isotropic phase. For example, polymer- dispersed liquid crystals, used in the fabrication of windows with switchable transparency, consist of micron size LC droplets dispersed in an isotropic polymer matrix. Many other types of liquid crystal composite materials can be envisioned that might have outstanding optical properties that could be exploited in novel chemical sensors, optical switches, and computer displays. This research project was based on the premise that many of these potentially useful LC composite materials can only be fabricated under microgravity conditions where gravity driven flows are absent. In the ground-based research described below, we have focused on a new class of LC composites that we call thermotropic- lyotropic liquid crystal systems (TLLCs). TLLCs consist of nanosize droplets of water dispersed in an LC matrix, with surfactants at the interface that stabilize the structure. By varying the type of surfactant one can access almost an infinite variety of unusual LC composite microstructures. Due to the importance of the interface in these types of systems, we have also developed molecular simulation models for liquid crystals at interfaces, and made some of the first measurements of the interfacial tension between liquid crystals and water.

  17. Bone as a Structural Material.

    PubMed

    Zimmermann, Elizabeth A; Ritchie, Robert O

    2015-06-24

    As one of the most important natural materials, cortical bone is a composite material comprising assemblies of tropocollagen molecules and nanoscale hydroxyapatite mineral crystals, forming an extremely tough, yet lightweight, adaptive and multi-functional material. Bone has evolved to provide structural support to organisms, and therefore its mechanical properties are vital physiologically. Like many mineralized tissues, bone can resist deformation and fracture from the nature of its hierarchical structure, which spans molecular to macroscopic length-scales. In fact, bone derives its fracture resistance with a multitude of deformation and toughening mechanisms that are active at most of these dimensions. It is shown that bone's strength and ductility originate primarily at the scale of the nano to submicrometer structure of its mineralized collagen fibrils and fibers, whereas bone toughness is additionally generated at much larger, micro- to near-millimeter, scales from crack-tip shielding associated with interactions between the crack path and the microstructure. It is further shown how the effectiveness with which bone's structural features can resist fracture at small to large length-scales can become degraded by biological factors such as aging and disease, which affect such features as the collagen cross-linking environment, the homogeneity of mineralization, and the density of the osteonal structures.

  18. Composite structural materials

    NASA Technical Reports Server (NTRS)

    Ansell, G. S.; Loewy, R. G.; Wiberley, S. E.

    1984-01-01

    Progress is reported in studies of constituent materials composite materials, generic structural elements, processing science technology, and maintaining long-term structural integrity. Topics discussed include: mechanical properties of high performance carbon fibers; fatigue in composite materials; experimental and theoretical studies of moisture and temperature effects on the mechanical properties of graphite-epoxy laminates and neat resins; numerical investigations of the micromechanics of composite fracture; delamination failures of composite laminates; effect of notch size on composite laminates; improved beam theory for anisotropic materials; variation of resin properties through the thickness of cured samples; numerical analysis composite processing; heat treatment of metal matrix composites, and the RP-1 and RP2 gliders of the sailplane project.

  19. Composite structural materials

    NASA Technical Reports Server (NTRS)

    Ansell, G. S.; Loewy, R. G.; Wiberley, S. E.

    1982-01-01

    The promise of filamentary composite materials, whose development may be considered as entering its second generation, continues to generate intense interest and applications activity. Fiber reinforced composite materials offer substantially improved performance and potentially lower costs for aerospace hardware. Much progress has been achieved since the initial developments in the mid 1960's. Rather limited applications to primary aircraft structure have been made, however, mainly in a material-substitution mode on military aircraft, except for a few experiments currently underway on large passenger airplanes in commercial operation. To fulfill the promise of composite materials completely requires a strong technology base. NASA and AFOSR recognize the present state of the art to be such that to fully exploit composites in sophisticated aerospace structures, the technology base must be improved. This, in turn, calls for expanding fundamental knowledge and the means by which it can be successfully applied in design and manufacture.

  20. Composite structural materials

    NASA Technical Reports Server (NTRS)

    Ansell, G. S.; Loewy, R. G.; Wiberley, S. E.

    1979-01-01

    A multifaceted program is described in which aeronautical, mechanical, and materials engineers interact to develop composite aircraft structures. Topics covered include: (1) the design of an advanced composite elevator and a proposed spar and rib assembly; (2) optimizing fiber orientation in the vicinity of heavily loaded joints; (3) failure mechanisms and delamination; (4) the construction of an ultralight sailplane; (5) computer-aided design; finite element analysis programs, preprocessor development, and array preprocessor for SPAR; (6) advanced analysis methods for composite structures; (7) ultrasonic nondestructive testing; (8) physical properties of epoxy resins and composites; (9) fatigue in composite materials, and (10) transverse thermal expansion of carbon/epoxy composites.

  1. Composite Structural Materials

    NASA Technical Reports Server (NTRS)

    Ansell, G. S.; Loewy, R. G.; Wiberly, S. E.

    1984-01-01

    The development and application of filamentary composite materials, is considered. Such interest is based on the possibility of using relatively brittle materials with high modulus, high strength, but low density in composites with good durability and high tolerance to damage. Fiber reinforced composite materials of this kind offer substantially improved performance and potentially lower costs for aerospace hardware. Much progress has been made since the initial developments in the mid 1960's. There were only limited applied to the primary structure of operational vehicles, mainly as aircrafts.

  2. Crystal structure analysis of intermetallic compounds

    NASA Technical Reports Server (NTRS)

    Conner, R. A., Jr.; Downey, J. W.; Dwight, A. E.

    1968-01-01

    Study concerns crystal structures and lattice parameters for a number of new intermetallic compounds. Crystal structure data have been collected on equiatomic compounds, formed between an element of the Sc, Ti, V, or Cr group and an element of the Co or Ni group. The data, obtained by conventional methods, are presented in an easily usable tabular form.

  3. Accumulated distribution of material gain at dislocation crystal growth

    NASA Astrophysics Data System (ADS)

    Rakin, V. I.

    2016-05-01

    A model for slowing down the tangential growth rate of an elementary step at dislocation crystal growth is proposed based on the exponential law of impurity particle distribution over adsorption energy. It is established that the statistical distribution of material gain on structurally equivalent faces obeys the Erlang law. The Erlang distribution is proposed to be used to calculate the occurrence rates of morphological combinatorial types of polyhedra, presenting real simple crystallographic forms.

  4. Composite structural materials

    NASA Technical Reports Server (NTRS)

    Ansell, G. S.; Loewy, R. G.; Wiberley, S. E.

    1982-01-01

    Research in the basic composition, characteristics, and processng science of composite materials and their constituents is balanced against the mechanics, conceptual design, fabrication, and testing of generic structural elements typical of aerospace vehicles so as to encourage the discovery of unusual solutions to problems. Detailed descriptions of the progress achieved in the various component parts of his program are presented.

  5. Fast response dual frequency liquid crystal materials

    NASA Astrophysics Data System (ADS)

    Song, Qiong

    Dual frequency liquid crystal (DFLC) exhibits a positive dielectric anisotropy at low frequencies and negative dielectric anisotropy at high frequencies. The frequency where dielectric anisotropy is zero is called crossover frequency. DFLC can achieve fast rise time and fast decay time with the assistance of applied voltage. However, one drawback of DFLC is that it has dielectric heating effect when driven at a high frequency. Thus, the first part of this dissertation is to develop low crossover frequency DFLC materials. The dielectric relaxation and physical properties of some single- and double-ester compounds were investigated. Experimental results indicate that the double-ester compound exhibits a ˜3X lower dielectric relaxation frequencies and larger dielectric anisotropy than the single ester, but its viscosity is also higher. More generally, ten groups of dual frequency liquid crystals were compared in terms of dielectric relaxation frequency and dielectric anisotropy. The dielectric relaxation theory was discussed at last. To realize fast response time, high birefringence and low viscosity LC are required. From these two aspects, firstly four new high birefringence laterally difluoro phenyl tolane liquid crystals with a negative dielectric anisotropy were studied. These materials are used to enhance the birefringence of DFLC. They have a fairly small heat fusion enthalpy (˜3000 cal/mol) which improves their solubility in a host. We dope 10 wt% of each compound into a commercial negative mixture N1 and measured their birefringence, viscoelastic constant and figure of merit. Birefringence varies very little among homologues while viscoelastic constant increases as alkyl chain length increases. Secondly, we studied the effects of six diluters for lowering the viscosity while stabilizing the vertical alignment (VA) of the laterally difluoro terphenyl host mixture at elevated temperatures. The pros and cons of each diluter are analyzed. These lateral difluoro

  6. Liquid-crystal materials find a new order in biomedical applications

    NASA Astrophysics Data System (ADS)

    Woltman, Scott J.; Jay, Gregory D.; Crawford, Gregory P.

    2007-12-01

    With the maturation of the information display field, liquid-crystal materials research is undergoing a modern-day renaissance. Devices and configurations based on liquid-crystal materials are being developed for spectroscopy, imaging and microscopy, leading to new techniques for optically probing biological systems. Biosensors fabricated with liquid-crystal materials can allow label-free observations of biological phenomena. Liquid-crystal polymers are starting to be used in biomimicking colour-producing structures, lenses and muscle-like actuators. New areas of application in the realms of biology and medicine are stimulating innovation in basic and applied research into these materials.

  7. Theoretical prediction of crystal structures of rubrene

    NASA Astrophysics Data System (ADS)

    Obata, Shigeaki; Miura, Toshiaki; Shimoi, Yukihiro

    2014-01-01

    We theoretically predict crystal structures and molecular arrangements for rubrene molecule using CONFLEX program and compare them with the experimental ones. The most, second-most, and fourth-most stable predicted crystal structures show good agreement with the triclinic, orthorhombic, and monoclinic polymorphs of rubrene, respectively. The change in molecular conformation is also predicted between crystalline and gas phases: the tetracene backbone takes flat conformation in crystalline phase as in the observed structure. Meanwhile, it is twisted in gas phase. The theoretical prediction method used in this work provides the successful results on the determination of the three kinds of crystal structures and molecular arrangements for rubrene molecule.

  8. Synthesis, crystal structure, and spectroscopic studies of organic-inorganic hybrid material: [C7H10NO]2BiBr5

    NASA Astrophysics Data System (ADS)

    Aloui, Z.; Ferretti, V.; Abid, S.; Lefebvre, F.; Rzaigui, M.; Ben Nasr, C.

    2016-08-01

    A novel organic-inorganic hybrid compound, 2-methoxyanilinium pentabromobismuthate(III), [C7H10NO]2BiBr5, was synthesized and its structure determined by means of single crystal X-ray diffraction studies at room temperature. The molecule crystallizes in the orthorhombic C2221 space group with cell parameters a = 11.8870(4), b = 23.4775(8), c = 8.1232(3) Å, V = 2267.0(1) Å3 and four molecules in the unit cell. The structure of the title compound is built up from one-dimensional [BiBr5]2n-n polyanionic zig-zag chains composed of deformed BiBr6 octahedra share Br(2) apex and 2-methoxyanilinium cations. The assignment of the vibrational bands was based on comparison with vibrational mode frequencies of homologous compounds. Theoretical calculations were performed using density functional theory (DFT) for studying the vibrational spectrum of the investigated molecule in its ground state. The 13C CP-MAS NMR spectrum is in agreement with the X-ray structure.

  9. Refractory composites structural materials

    NASA Astrophysics Data System (ADS)

    Sanzero, G. V.

    1990-10-01

    This paper presents the latest available data for the NASP Refractory Composites Materials and Structures Augmentation Program. The program's main goal is to provide the necessary information for a positive phase II to phase III plan for the X-30 to be built. After a brief overview of the program, the state-of-the-art fabrication of carbon/carbon subelements is presented. Material data packages for screening data, characterization data, damage and durability tolerance and actively-cooled airframe and engine program development are also presented.

  10. Beyond crystals: the dialectic of materials and information.

    PubMed

    Cartwright, Julyan H E; Mackay, Alan L

    2012-06-28

    We argue for a convergence of crystallography, materials science and biology, that will come about through asking materials questions about biology and biological questions about materials, illuminated by considerations of information. The complex structures now being studied in biology and produced in nanotechnology have outstripped the framework of classical crystallography, and a variety of organizing concepts are now taking shape into a more modern and dynamic science of structure, form and function. Absolute stability and equilibrium are replaced by metastable structures existing in a flux of energy-carrying information and moving within an energy landscape of complex topology. Structures give place to processes and processes to systems. The fundamental level is that of atoms. As smaller and smaller groups of atoms are used for their physical properties, quantum effects become important; already we see quantum computation taking shape. Concepts move towards those in life with the emergence of specifically informational structures. We now see the possibility of the artificial construction of a synthetic living system, different from biological life, but having many or all of the same properties. Interactions are essentially nonlinear and collective. Structures begin to have an evolutionary history with episodes of symbiosis. Underlying all the structures are constraints of time and space. Through hierarchization, a more general principle than the periodicity of crystals, structures may be found within structures on different scales. We must integrate unifying concepts from dynamical systems and information theory to form a coherent language and science of shape and structure beyond crystals. To this end, we discuss the idea of categorizing structures based on information according to the algorithmic complexity of their assembly.

  11. Beyond crystals: the dialectic of materials and information

    PubMed Central

    Cartwright, Julyan H. E.; Mackay, Alan L.

    2012-01-01

    We argue for a convergence of crystallography, materials science and biology, that will come about through asking materials questions about biology and biological questions about materials, illuminated by considerations of information. The complex structures now being studied in biology and produced in nanotechnology have outstripped the framework of classical crystallography, and a variety of organizing concepts are now taking shape into a more modern and dynamic science of structure, form and function. Absolute stability and equilibrium are replaced by metastable structures existing in a flux of energy-carrying information and moving within an energy landscape of complex topology. Structures give place to processes and processes to systems. The fundamental level is that of atoms. As smaller and smaller groups of atoms are used for their physical properties, quantum effects become important; already we see quantum computation taking shape. Concepts move towards those in life with the emergence of specifically informational structures. We now see the possibility of the artificial construction of a synthetic living system, different from biological life, but having many or all of the same properties. Interactions are essentially nonlinear and collective. Structures begin to have an evolutionary history with episodes of symbiosis. Underlying all the structures are constraints of time and space. Through hierarchization, a more general principle than the periodicity of crystals, structures may be found within structures on different scales. We must integrate unifying concepts from dynamical systems and information theory to form a coherent language and science of shape and structure beyond crystals. To this end, we discuss the idea of categorizing structures based on information according to the algorithmic complexity of their assembly. PMID:22615461

  12. Structural characterization of thin film photonic crystals

    SciTech Connect

    Subramania, G.; Biswas, R.; Constant, K.; Sigalas, M. M.; Ho, K. M.

    2001-06-15

    We quantitatively analyze the structure of thin film inverse-opal photonic crystals composed of ordered arrays of air pores in a background of titania. Ordering of the sphere template and introduction of the titania background were performed simultaneously in the thin film photonic crystals. Nondestructive optical measurements of backfilling with high refractive index liquids, angle-resolved reflectivity, and optical spectroscopy were combined with band-structure calculations. The analysis reveals a thin film photonic crystal structure with a very high filling fraction (92{endash}94%) of air and a substantial compression along the c axis ({similar_to}22{endash}25%).

  13. Structural Transitions in Cholesteric Liquid Crystal Droplets.

    PubMed

    Zhou, Ye; Bukusoglu, Emre; Martínez-González, José A; Rahimi, Mohammad; Roberts, Tyler F; Zhang, Rui; Wang, Xiaoguang; Abbott, Nicholas L; de Pablo, Juan J

    2016-07-26

    Confinement of cholesteric liquid crystals (ChLC) into droplets leads to a delicate interplay between elasticity, chirality, and surface energy. In this work, we rely on a combination of theory and experiments to understand the rich morphological behavior that arises from that balance. More specifically, a systematic study of micrometer-sized ChLC droplets is presented as a function of chirality and surface energy (or anchoring). With increasing chirality, a continuous transition is observed from a twisted bipolar structure to a radial spherical structure, all within a narrow range of chirality. During such a transition, a bent structure is predicted by simulations and confirmed by experimental observations. Simulations are also able to capture the dynamics of the quenching process observed in experiments. Consistent with published work, it is found that nanoparticles are attracted to defect regions on the surface of the droplets. For weak anchoring conditions at the nanoparticle surface, ChLC droplets adopt a morphology similar to that of the equilibrium helical phase observed for ChLCs in the bulk. As the anchoring strength increases, a planar bipolar structure arises, followed by a morphological transition to a bent structure. The influence of chirality and surface interactions are discussed in the context of the potential use of ChLC droplets as stimuli-responsive materials for reporting molecular adsorbates.

  14. Crystal growth, structure analysis and characterisation of 2 - (1, 3 - dioxoisoindolin - 2 - yl) acetic acid single crystal

    SciTech Connect

    Sankari, R. Siva; Perumal, Rajesh Narayana

    2014-04-24

    Single crystal of dielectric material 2 - (1, 3 - dioxoisoindolin - 2 - yl) acetic acid has been grown by slow evaporation solution growth method. The grown crystal was harvested in 25 days. The crystal structure was analyzed by Single crystal X - ray diffraction. UV-vis-NIR analysis was performed to examine the optical property of the grown crystal. The thermal property of the grown crystal was studied by thermogravimetric analysis (TGA) and differential thermal analysis (DTA). The dielectric measurements were carried out and the dielectric constant was calculated and plotted at all frequencies.

  15. Nanomedicine crystals-inspired optoelectronic device materials and processing

    NASA Astrophysics Data System (ADS)

    Fang, Yan; Wang, Fangzhang; Wu, Rong

    2012-02-01

    Aim: Organic, biological materials and soft matters with optoelectronic donors and acceptors are postulated to be novel optoelectronic device materials. Methods: Molecular self-assemblies of nanomedicine crystals are employed by inelastic electron tunneling interaction force, which is a quantum force to make basic units of organic, biological and soft matter with optoelectronic donors and acceptors to be enlarged from nanometers to micrometers on silicon chips. Results: Self-assembled topographic structures and corresponding conducting with kondo effects and photoluminescence properties of self-assembled nanomedicine crystal building blocks are demonstrated by conducting atomic force microscopy (C-AFM) images and current-voltage curves, and laser micro- photoluminescence (PL) spectra. By contrast to top-down processing, the bottom-up processing of molecular self-assembly is low cost on large scale industrial manufacturing. Conclusion: The self-assembled nanomedicine crystal building blocks with optoelectronic donors and acceptors are candidates of novel optoelectronic device materials to be in the emerging discipline of information technology (IT) in its broadest sense, i.e. bioelectronics & biosensors, optoelectronic devices, data storage devices; simple to complex quantum entanglements and superposition for quantum bits computing, a novel strategy for 2020 IT and beyond.

  16. Nanomedicine crystals-inspired optoelectronic device materials and processing

    NASA Astrophysics Data System (ADS)

    Fang, Yan; Wang, Fangzhang; Wu, Rong

    2011-11-01

    Aim: Organic, biological materials and soft matters with optoelectronic donors and acceptors are postulated to be novel optoelectronic device materials. Methods: Molecular self-assemblies of nanomedicine crystals are employed by inelastic electron tunneling interaction force, which is a quantum force to make basic units of organic, biological and soft matter with optoelectronic donors and acceptors to be enlarged from nanometers to micrometers on silicon chips. Results: Self-assembled topographic structures and corresponding conducting with kondo effects and photoluminescence properties of self-assembled nanomedicine crystal building blocks are demonstrated by conducting atomic force microscopy (C-AFM) images and current-voltage curves, and laser micro- photoluminescence (PL) spectra. By contrast to top-down processing, the bottom-up processing of molecular self-assembly is low cost on large scale industrial manufacturing. Conclusion: The self-assembled nanomedicine crystal building blocks with optoelectronic donors and acceptors are candidates of novel optoelectronic device materials to be in the emerging discipline of information technology (IT) in its broadest sense, i.e. bioelectronics & biosensors, optoelectronic devices, data storage devices; simple to complex quantum entanglements and superposition for quantum bits computing, a novel strategy for 2020 IT and beyond.

  17. Composite structural materials

    NASA Technical Reports Server (NTRS)

    Loewy, Robert G.; Wiberley, Stephen E.

    1987-01-01

    The development and application of composite materials to aerospace vehicle structures which began in the mid 1960's has now progressed to the point where what can be considered entire airframes are being designed and built using composites. Issues related to the fabrication of non-resin matrix composites and the micro, mezzo and macromechanics of thermoplastic and metal matrix composites are emphasized. Several research efforts are presented. They are entitled: (1) The effects of chemical vapor deposition and thermal treatments on the properties of pitch-based carbon fiber; (2) Inelastic deformation of metal matrix laminates; (3) Analysis of fatigue damage in fibrous MMC laminates; (4) Delamination fracture toughness in thermoplastic matrix composites; (5) Numerical investigation of the microhardness of composite fracture; and (6) General beam theory for composite structures.

  18. Electronic structure studies of topological materials

    NASA Astrophysics Data System (ADS)

    Zhou, Shuyun

    Three-dimensional (3D) Dirac fermions are a new class of topological quantum materials. In 3D Dirac semimetals, the conduction and valence bands touch each other at discrete points in the momentum space and show linear dispersions along all momentum directions, forming 3D Dirac cones which are protected by the crystal symmetry. Here I will present our recent studies of the electronic structures of novel materials which host 3D Dirac fermions by using angle-resolved photoemission spectroscopy.

  19. Evolution of molecular crystal optical phonons near structural phase transitions

    NASA Astrophysics Data System (ADS)

    Michki, Nigel; Niessen, Katherine; Xu, Mengyang; Markelz, Andrea

    Molecular crystals are increasingly important photonic and electronic materials. For example organic semiconductors are lightweight compared to inorganic semiconductors and have inexpensive scale up processing with roll to roll printing. However their implementation is limited by their environmental sensitivity, in part arising from the weak intermolecular interactions of the crystal. These weak interactions result in optical phonons in the terahertz frequency range. We examine the evolution of intermolecular interactions near structural phase transitions by measuring the optical phonons as a function of temperature and crystal orientation using terahertz time-domain spectroscopy. The measured orientation dependence of the resonances provides an additional constraint for comparison of the observed spectra with the density functional calculations, enabling us to follow specific phonon modes. We observe crystal reorganization near 350 K for oxalic acid as it transforms from dihydrate to anhydrous form. We also report the first THz spectra for the molecular crystal fructose through its melting point.

  20. Structures of cyano-biphenyl liquid crystals

    NASA Technical Reports Server (NTRS)

    Chu, Yuan-Chao; Tsang, Tung; Rahimzadeh, E.; Yin, L.

    1989-01-01

    The structures of p-alkyl- p'-cyano- bicyclohexanes, C(n)H(2n+1) (C6H10)(C6H10) CN (n-CCH), and p-alkyl- p'-cyano- biphenyls, C(n)H(2n+1) (C6H4)(C6H4) CN (n-CBP), were studied. It is convenient to use an x ray image intensification device to search for symmetric x ray diffraction patterns. Despite the similarities in molecular structures of these compounds, very different crystal structures were found. For the smectic phase of 2CCH, the structure is close to rhombohedral with threefold symmetry. In contrast, the structure is close to hexagonal close-packed with two molecules per unit cell for 4CCH. Since intermolecular forces may be quite weak for these liquid crystals systems, it appears that crystal structures change considerably when the alkyl chain length is slightly altered. Different structures were also found in the crystalline phase of n-CBP for n = 6 to 9. For n = 7 to 9, the structures are close to monclinic. The structures are reminiscent of the smectic-A liquid crystal structures with the linear molecules slightly tilted away from the c-axis. In contrast, the structure is quite different for n = 6 with the molecules nearly perpendicular to the c-axis.

  1. CuLi{sub 2}Sn and Cu{sub 2}LiSn: Characterization by single crystal XRD and structural discussion towards new anode materials for Li-ion batteries

    SciTech Connect

    Fürtauer, Siegfried; Effenberger, Herta S.; Flandorfer, Hans

    2014-12-15

    The stannides CuLi{sub 2}Sn (CSD-427095) and Cu{sub 2}LiSn (CSD-427096) were synthesized by induction melting of the pure elements and annealing at 400 °C. The phases were reinvestigated by X-ray powder and single-crystal X-ray diffractometry. Within both crystal structures the ordered CuSn and Cu{sub 2}Sn lattices form channels which host Cu and Li atoms at partly mixed occupied positions exhibiting extensive vacancies. For CuLi{sub 2}Sn, the space group F-43m. was verified (structure type CuHg{sub 2}Ti; a=6.295(2) Å; wR{sub 2}(F²)=0.0355 for 78 unique reflections). The 4(c) and 4(d) positions are occupied by Cu atoms and Cu+Li atoms, respectively. For Cu{sub 2}LiSn, the space group P6{sub 3}/mmc was confirmed (structure type InPt{sub 2}Gd; a=4.3022(15) Å, c=7.618(3) Å; wR{sub 2}(F²)=0.060 for 199 unique reflections). The Cu and Li atoms exhibit extensive disorder; they are distributed over the partly occupied positions 2(a), 2(b) and 4(e). Both phases seem to be interesting in terms of application of Cu–Sn alloys as anode materials for Li-ion batteries. - Highlights: • First single crystal investigation of CuLi{sub 2}Sn and Cu{sub 2}LiSn clarifies contradictions from literature. • Lithium atoms are ordered in channels, which is interesting for application as anode materials for lithium ion batteries. • Structural relationships to binary Cu–Sn-phases are shown. • Close structural relationship between both ternary phases exists.

  2. Isotropic behavior of an anisotropic material: single crystal silicon

    NASA Astrophysics Data System (ADS)

    McCarter, Douglas R.; Paquin, Roger A.

    2013-09-01

    Zero defect single crystal silicon (Single-Crystal Si), with its diamond cubic crystal structure, is completely isotropic in most properties important for advanced aerospace systems. This paper will identify behavior of the three most dominant planes of the Single-Crystal Si cube (110), (100) and (111). For example, thermal and optical properties are completely isotropic for any given plane. The elastic and mechanical properties however are direction dependent. But we show through finite element analysis that in spite of this, near-isotropic behavior can be achieved with component designs that utilize the optimum elastic modulus in directions with the highest loads. Using glass frit bonding to assemble these planes is the only bonding agent that doesn't degrade the performance of Single-Crystal Si. The most significant anisotropic property of Single-Crystal Si is the Young's modulus of elasticity. Literature values vary substantially around a value of 145 GPa. The truth is that while the maximum modulus is 185 GPa, the most useful <110< crystallographic direction has a high 169 GPa, still higher than that of many materials such as aluminum and invar. And since Poisson's ratio in this direction is an extremely low 0.064, distortion in the plane normal to the load is insignificant. While the minimum modulus is 130 GPa, a calculated average value is close to the optimum at approximately 160 GPa. The minimum modulus is therefore almost irrelevant. The (111) plane, referred to as the natural cleave plane survives impact that would overload the (110) and/or (100) plane due to its superior density. While mechanical properties vary from plane to plane each plane is uniform and response is predictable. Understanding the Single-Crystal Si diamond cube provides a design and manufacture path for building lightweight Single-Crystal Si systems with near-isotropic response to loads. It is clear then that near-isotropic elastic behavior is achievable in Single-Crystal Si

  3. Crystal structure and characterization of a novel organic optical crystal: 2-Aminopyridinium trichloroacetate

    SciTech Connect

    Dhanaraj, P.V.; Rajesh, N.P.; Vinitha, G.; Bhagavannarayana, G.

    2011-05-15

    Research highlights: {yields} Good quality crystals of 2-aminopyridinium trichloroacetate were grown for first time. {yields} 2-Aminopyridinium trichloroacetate crystal belongs to monoclinic crystal system with space group P21/c. {yields} 2-Aminopyridinium trichloroacetate crystal exhibits third order nonlinear optical properties. {yields} 2-Aminopyridinium trichloroacetate is a low dielectric constant material. -- Abstract: 2-Aminopyridinium trichloroacetate, a novel organic optical material has been synthesized and crystals were grown from aqueous solution employing the technique of controlled evaporation. 2-Aminopyridinium trichloroacetate crystallizes in monoclinic system with space group P2{sub 1}/c and the lattice parameters are a = 8.598(5) A, b = 11.336(2) A, c = 11.023(2) A, {beta} = 102.83(1){sup o} and volume = 1047.5(3) A{sup 3}. High-resolution X-ray diffraction measurements were performed to analyze the structural perfection of the grown crystals. Thermal analysis shows a sharp endothermic peak at 124 {sup o}C due to melting reaction of 2-aminopyridinium trichloroacetate. UV-vis-NIR studies reveal that 2-aminopyridinium trichloroacetate has UV cutoff wavelength at 354 nm. Dielectric studies show that dielectric constant and dielectric loss decreases with increasing frequency and finally it becomes almost a constant at higher frequencies for all temperatures. The negative nonlinear optical parameters of 2-aminopyridinium trichloroacetate were derived by the Z-scan technique.

  4. Crystal engineering: From design of crystal structures to fabrication of composite crystals

    NASA Astrophysics Data System (ADS)

    Luo, Tzy-Jiun Mark

    This thesis reports how to design and control co-crystal structures from a kinetic point of view, and demonstrates the control of crystal morphology through understanding the kinetics and crystal structures. In chapter one, the in-situ atomic force microscope (AFM) was utilized to investigate how side chain on a glycine 2,5-diketopiperazine (GLYDKP) backbone can affect the assembly of GLYDKP, and showed that methyl groups cause larger energy barrier for crystallization. Because the introduction of functional group on the side chain could inevitably slow down the assembly process, a different approach should be considered. Chapter two shows that formic acid at low concentration can accelerate the assembly process without incorporating into the crystal structure. Because formic acid only crystallizes with GLYDKP in concentrated solution, these results prove that co-crystallization is a better method for incorporating functionalized molecules into a solid than direct modification of molecule itself. Chapter three focuses on the rational design of GLYDKP cocrystals by utilizing the observation found in chapter two. Structure of GLYDKP and formic acid crystal was analyzed to search possible guest molecules for cocrystal studies. This method successfully identified eleven molecules that crystallize with GLYDKP, and proved that crystal structure can be controlled through weak interactions such as C-H•••O=C and C-H•••Cl interactions. Chapter four and chapter five explore the possibility of using self-assembled process to control morphology of crystals and surface epitaxy. Metal(II) bis(imidazolium 2,b-pyridinedicarboxylate) complexes were chosen and two morphologies associated with different metal ions were found: rhombohedral (Type I) and rectangular (Type II) crystals. In this study, an additive was found to change the morphology of crystal from type I to type II, and then methods of producing various shapes of composite crystals were also established. These

  5. Method of making macrocrystalline or single crystal semiconductor material

    NASA Technical Reports Server (NTRS)

    Shlichta, P. J. (Inventor); Holliday, R. J. (Inventor)

    1986-01-01

    A macrocrystalline or single crystal semiconductive material is formed from a primary substrate including a single crystal or several very large crystals of a relatively low melting material. This primary substrate is deposited on a base such as steel or ceramic, and it may be formed from such metals as zinc, cadmium, germanium, aluminum, tin, lead, copper, brass, magnesium silicide, or magnesium stannide. These materials generally have a melting point below about 1000 C and form on the base crystals the size of fingernails or greater. The primary substrate has an epitaxial relationship with a subsequently applied layer of material, and because of this epitaxial relationship, the material deposited on the primary substrate will have essentially the same crystal size as the crystals in the primary substrate. If required, successive layers are formed, each of a material which has an epitaxial relationship with the previously deposited layer, until a layer is formed which has an epitaxial relationship with the semiconductive material. This layer is referred to as the epitaxial substrate, and its crystals serve as sites for the growth of large crystals of semiconductive material. The primary substrate is passivated to remove or otherwise convert it into a stable or nonreactive state prior to deposition of the seconductive material.

  6. Crystallization and Structure Analysis of Membrane Proteins

    NASA Astrophysics Data System (ADS)

    Newman, Richard

    In recent years, there has been great progress in the determination of high-resolution three-dimensional (3D) structures of membrane proteins. The first major breakthrough came with the crystallization (1) and X-ray crystallography (2,3) of the bacterial photosynthetic reaction center (see refs. 4 and 5 for reviews). The structure of another, entirely different membrane protein, the bacterial outer membrane porin from Rhodobacter capsulatus, has now been determined by X-ray crystallography (6). Recent results by electron crystallography of two-dimensional (2D) crystals have been most encouraging. The high-resolution 3D structure of bacteriorhodopsin (7) plant light-harvesting complex (8) and projection maps of several other membrane proteins at similar resolutions (9-11) have been obtained by this technique. Electron crystallography seems particularly appropriate for membrane proteins that are prone to form 2D crystals, and it is hoped that many more structures will be determined in this way.

  7. Computational studies on the crystal structure, thermodynamic properties, detonation performance, and pyrolysis mechanism of 2,4,6,8-tetranitro-1,3,5,7-tetraazacubane as a novel high energy density material.

    PubMed

    Wang, Fang; Du, Hongchen; Zhang, Jianying; Gong, Xuedong

    2011-10-27

    Studies have suggested that octanitrocubane (ONC) is one of the most powerful non-nuclear high energy density material (HEDM) currently known. 2,4,6,8-Tetranitro-1,3,5,7-tetraazacubane (TNTAC) studied in this work may also be a novel HEDM due to its high nitrogen content and crystal density. Density functional theory and molecular mechanics methods have been employed to study the crystal structure, IR spectrum, electronic structure, thermodynamic properties, gas-phase and condensed-phase heat of formation, detonation performance, and pyrolysis mechanism of TNTAC. The TNTAC has a predicted density of about 2.12 g/cm(3), and its detonation velocity (10.42 km/s) and detonation pressure (52.82 GPa) are higher than that of ONC. The crystalline packing is P2(1)2(1)2(1), and the corresponding cell parameters are Z = 4, a = 8.87 Å, b = 8.87 Å, and c = 11.47 Å. Both the density of states of the predicted crystal and the bond dissociation energy of the molecule in gas phase show that the cage C-N bond is the trigger bond during thermolysis. The activation energy of the pyrolysis initiation reaction obtained from the B3LYP/6-311++G(2df,2p) level is 125.98 kJ/mol, which indicates that TNTAC meets the thermal stability request as an exploitable HEDM. PMID:21919441

  8. Microscopic characterization of defect structure in RDX crystals.

    PubMed

    Bouma, R H B; Duvalois, W; Van der Heijden, A E D M

    2013-12-01

    Three batches of the commercial energetic material RDX, as received from various production locations and differing in sensitivity towards shock initiation, have been characterized with different microscopic techniques in order to visualize the defect content in these crystals. The RDX crystals are embedded in an epoxy matrix and cross-sectioned. By a treatment of grinding and polishing of the crystals, the internal defect structure of a multitude of energetic crystals can be visualized using optical microscopy, scanning electron microscopy and confocal scanning laser microscopy. Earlier optical micrographs of the same crystals immersed in a refractive index matched liquid could visualize internal defects, only not in the required detail. The combination of different microscopic techniques allows for a better characterization of the internal defects, down to inclusions of approximately 0.5 μm in size. The defect structure can be correlated to the sensitivity towards a high-amplitude shock wave of the RDX crystals embedded in a polymer bonded explosive. The obtained experimental results comprise details on the size, type and quantity of the defects. These details should provide modellers with relevant and realistic information for modelling defects in energetic materials and their effect on the initiation and propagation of shock waves in PBX formulations.

  9. Crystal structure of levomepromazine maleate.

    PubMed

    Gál, Gyula Tamás; May, Nóra Veronika; Bombicz, Petra

    2016-05-01

    The asymmetric unit of the title salt, C19H25N2OS(+)·C4H3O4 (-) [systematic name: (S)-3-(2-meth-oxy-pheno-thia-zin-10-yl)-N,N,2-tri-methyl-propanaminium hydrogen maleate], comprises two (S)-levomepromazine cations and two hydrogen maleate anions. The conformations of the two cations are similar. The major difference relates to the orientation of the meth-oxy substituent at the pheno-thia-zine ring system. The crystal components form a three-dimensional supra-molecular network via N-H⋯O, C-H⋯O and C-H⋯π inter-actions. A comparison of the conformations of the levomepromazine cations with those of the neutral mol-ecule and similar protonated mol-ecules reveals significant conformational flexibility of the pheno-thia-zine ring system and the substituent at the pheno-thia-zine N atom. PMID:27308001

  10. Nucleation and structural growth of cluster crystals

    NASA Astrophysics Data System (ADS)

    Leitold, Christian; Dellago, Christoph

    2016-08-01

    We study the nucleation of crystalline cluster phases in the generalized exponential model with exponent n = 4. Due to the finite value of this pair potential for zero separation, at high densities the system forms cluster crystals with multiply occupied lattice sites. Here, we investigate the microscopic mechanisms that lead to the formation of cluster crystals from a supercooled liquid in the low-temperature region of the phase diagram. Using molecular dynamics and umbrella sampling, we calculate the free energy as a function of the size of the largest crystalline nucleus in the system, and compare our results with predictions from classical nucleation theory. Employing bond-order parameters based on a Voronoi tessellation to distinguish different crystal structures, we analyze the average composition of crystalline nuclei. We find that even for conditions where a multiply occupied fcc crystal is the thermodynamically stable phase, the nucleation into bcc cluster crystals is strongly preferred. Furthermore, we study the particle mobility in the supercooled liquid and in the cluster crystal. In the cluster crystal, the motion of individual particles is captured by a simple reaction-diffusion model introduced previously to model the kinetics of hydrogen bonds.

  11. Nucleation and structural growth of cluster crystals.

    PubMed

    Leitold, Christian; Dellago, Christoph

    2016-08-21

    We study the nucleation of crystalline cluster phases in the generalized exponential model with exponent n = 4. Due to the finite value of this pair potential for zero separation, at high densities the system forms cluster crystals with multiply occupied lattice sites. Here, we investigate the microscopic mechanisms that lead to the formation of cluster crystals from a supercooled liquid in the low-temperature region of the phase diagram. Using molecular dynamics and umbrella sampling, we calculate the free energy as a function of the size of the largest crystalline nucleus in the system, and compare our results with predictions from classical nucleation theory. Employing bond-order parameters based on a Voronoi tessellation to distinguish different crystal structures, we analyze the average composition of crystalline nuclei. We find that even for conditions where a multiply occupied fcc crystal is the thermodynamically stable phase, the nucleation into bcc cluster crystals is strongly preferred. Furthermore, we study the particle mobility in the supercooled liquid and in the cluster crystal. In the cluster crystal, the motion of individual particles is captured by a simple reaction-diffusion model introduced previously to model the kinetics of hydrogen bonds. PMID:27544116

  12. Crystal structure of potassium sodium tartrate trihydrate

    SciTech Connect

    Egorova, A. E. Ivanov, V. A.; Somov, N. V.; Portnov, V. N.; Chuprunov, E. V.

    2011-11-15

    Crystals of potassium sodium tartrate trihydrate (dl-KNaC{sub 4}H{sub 4}O{sub 6} {center_dot} 3H{sub 2}O) were obtained from an aqueous solution. The crystal shape was described. The atomic structure of the compound was determined and compared with the known structures of dl-KNaC{sub 4}H{sub 4}O{sub 6} {center_dot} 4H{sub 2}O and l-KNaC{sub 4}H{sub 4}O{sub 6} {center_dot} 4H{sub 2}O.

  13. Phase-Field Crystal Modeling of Polycrystalline Materials

    NASA Astrophysics Data System (ADS)

    Adland, Ari Joel

    In this thesis, we use and further develop the phase-field crystal (PFC) method derived from classical density functional theory to investigate polycyrstalline materials. The PFC method resolves atomistic scale processes by tracking the evolution of the local time averaged crystal density field, thereby naturally describing dislocations and grian boundaries (GBs), but with a phenomenological incorporation of vacancy diffusion that accesses long diffusive time scales beyond the reach of MD simulations. We use the PFC method to investigate two technologically important classes of polycrystalline materials whose properties are strongly influenced by GB equilibrium and non-equilibrium properties. The first are structural polycyrstalline materials such as nickel based superalloys used for turbine blades. Those alloys can develop large defects known as "hot tears'' due to the lack of complete crystal cohesion and strain localization during the late stages of solidification. We investigate the equilibrium structure of symmetric tilt GBs at high homologous temperatures and identify a wide range of misorientation that leads to the formation of nanometer-thick intergranular films with liquid like properties. The phase transition character of this "GB premelting'' phenomenon is investigated through the quantitative computation of a disjoining thermodynamic potential in both pure materials and alloys, using body-centered-cubic Fe as a model system. The analysis of this potential sheds light on the physical origin of attractive and repulsive forces that promote and suppress crystal cohesion, respectively, and are found to be strongly affected by solute addition. Our equilibrium studies also reveal the existence of novel structural transitions of low angle GBs driven by the pairing of dislocations with both screw and edge character. Non-equilibrium PFC simulations in turn characterize the response of GBs to an applied shear stress, showing that intergranular liquid-like films

  14. Smart materials and structures

    NASA Technical Reports Server (NTRS)

    Rogowski, Robert S.; Heyman, Joseph S.

    1993-01-01

    Embedded optical fibers allow not only the cure-monitoring and in-service lifetime measurements of composite materials, but the NDE of material damage and degradation with aging. The capabilities of such damage-detection systems have been extended to allow the quantitative determination of 2D strain in materials by several different methods, including the interferometric and the numerical. It remains to be seen, what effect the embedded fibers have on the strength of the 'smart' materials created through their incorporation.

  15. Crystal structure of canagliflozin hemihydrate

    PubMed Central

    Liu, Kai-Hang; Gu, Jian-Ming; Hu, Xiu-Rong; Tang, Gu-Ping

    2016-01-01

    There are two canagliflozin mol­ecules (A and B) and one water mol­ecule in the asymmetric unit of the title compound, C24H25FO5S·0.5H2O [systematic name: (2S,3R,4R,5S,6R)-2-(3-{[5-(4-fluoro­phen­yl)thio­phen-2-yl]meth­yl}-4-methylphen­yl)-6-(hy­droxy­meth­yl)-3,4,5,6-tetra­hydro-2H-pyran-3,4,5-triol hemihydrate]. The dihedral angles between the methyl­benzene and thio­phene rings are 115.7 (4) and 111.7 (4)°, while the dihedral angles between the fluoro­benzene and thio­phene rings are 24.2 (6) and 20.5 (9)° in mol­ecules A and B, respectively. The hydro­pyran ring exhibits a chair conformation in both canagliflozin mol­ecules. In the crystal, the canagliflozin mol­ecules and lattice water mol­ecules are connected via O—H⋯O hydrogen bonds into a three-dimensional supra­molecular architecture. PMID:27308030

  16. Crystal structure of canagliflozin hemihydrate.

    PubMed

    Liu, Kai-Hang; Gu, Jian-Ming; Hu, Xiu-Rong; Tang, Gu-Ping

    2016-05-01

    There are two canagliflozin mol-ecules (A and B) and one water mol-ecule in the asymmetric unit of the title compound, C24H25FO5S·0.5H2O [systematic name: (2S,3R,4R,5S,6R)-2-(3-{[5-(4-fluoro-phen-yl)thio-phen-2-yl]meth-yl}-4-methylphen-yl)-6-(hy-droxy-meth-yl)-3,4,5,6-tetra-hydro-2H-pyran-3,4,5-triol hemihydrate]. The dihedral angles between the methyl-benzene and thio-phene rings are 115.7 (4) and 111.7 (4)°, while the dihedral angles between the fluoro-benzene and thio-phene rings are 24.2 (6) and 20.5 (9)° in mol-ecules A and B, respectively. The hydro-pyran ring exhibits a chair conformation in both canagliflozin mol-ecules. In the crystal, the canagliflozin mol-ecules and lattice water mol-ecules are connected via O-H⋯O hydrogen bonds into a three-dimensional supra-molecular architecture. PMID:27308030

  17. Intelligent materials and structures revisited

    NASA Astrophysics Data System (ADS)

    Shahinpoor, Mohsen

    1996-02-01

    Presented are new definitions and interpretations for smartness and intelligence associated with materials, structures, and material systems (MS & MS). These newly proposed definitions complement and augment the present notion of smart and/or intelligent materials, structures and material systems, as accepted by our scientific community. These new definitions numerically quantify the concepts of smartness and intelligence for materials, structures and material systems. In this context amino acid sequences and structures such as proteins are proposed to be the smartest material family and are given an MSQ of 1000. Correspondingly, ribonucleic acid sequences such as RNA and DNA macromolecular assemblies and structures are proposed to be the most intelligent material family and are given an MIQ of 1000. In the same category the proteins are given an MIQ of about 700. Ionic polymeric gels, shape memory alloys, electromagnetic (electrostrictive, piezoelectric, ferroelectric, ferromagnetic) materials, electrorheological fluids and magnetorheological fluids are then categorized under this hierarchy of smart/intelligent materials with MSQs and MIQs of smaller values. A similar classification is also applied to smart/intelligent structures with reference to simple cells such as bacteria and viruses such as T4 Bacteriophages. A number of examples are presented and the corresponding MSQs and MIQs are estimated to show that materials, structure and material systems can truly be numerically categorized in connection with their smartness and intelligence and thus be compared with biological and botanical structures and material systems.

  18. Computing stoichiometric molecular composition from crystal structures

    PubMed Central

    Gražulis, Saulius; Merkys, Andrius; Vaitkus, Antanas; Okulič-Kazarinas, Mykolas

    2015-01-01

    Crystallographic investigations deliver high-accuracy information about positions of atoms in crystal unit cells. For chemists, however, the structure of a molecule is most often of interest. The structure must thus be reconstructed from crystallographic files using symmetry information and chemical properties of atoms. Most existing algorithms faithfully reconstruct separate molecules but not the overall stoichiometry of the complex present in a crystal. Here, an algorithm that can reconstruct stoichiometrically correct multimolecular ensembles is described. This algorithm uses only the crystal symmetry information for determining molecule numbers and their stoichiometric ratios. The algorithm can be used by chemists and crystallographers as a standalone implementation for investigating above-molecular ensembles or as a function implemented in graphical crystal analysis software. The greatest envisaged benefit of the algorithm, however, is for the users of large crystallographic and chemical databases, since it will permit database maintainers to generate stoichiometrically correct chemical representations of crystal structures automatically and to match them against chemical databases, enabling multidisciplinary searches across multiple databases. PMID:26089747

  19. Structure-property evolution during polymer crystallization

    NASA Astrophysics Data System (ADS)

    Arora, Deepak

    The main theme of this research is to understand the structure-property evolution during crystallization of a semicrystalline thermoplastic polymer. A combination of techniques including rheology, small angle light scattering, differential scanning calorimetry and optical microscopy are applied to follow the mechanical and optical properties along with crystallinity and the morphology. Isothermal crystallization experiments on isotactic poly-1-butene at early stages of spherulite growth provide quantitative information about nucleation density, volume fraction of spherulites and their crystallinity, and the mechanism of connecting into a sample spanning structure. Optical microscopy near the fluid-to-solid transition suggests that the transition, as determined by time-resolved mechanical spectroscopy, is not caused by packing/jamming of spherulites but by the formation of a percolating network structure. The effect of strain, Weissenberg number (We ) and specific mechanical work (w) on rate of crystallization (nucleation followed by growth) and on growth of anisotropy was studied for shear-induced crystallization of isotactic poly-1-butene. The samples were sheared for a finite strain at the beginning of the experiment and then crystallized without further flow (Janeschitz-Kriegl protocol). Strain requirements to attain steady state/leveling off of the rate of crystallization were found to be much larger than the strain needed to achieve steady state of flow. The large strain and We>1 criteria were also observed for morphological transition from spherulitic growth to oriented growth. An apparatus for small angle light scattering (SALS) and light transmission measurements under shear was built and tested at the University of Massachusetts Amherst. As a new development, the polarization direction can be rotated by a liquid crystal polarization rotator (LCPR) with a short response time of 20 ms. The experiments were controlled and analyzed with a LabVIEW(TM) based

  20. Structural and optical properties of a new chalcone single crystal

    NASA Astrophysics Data System (ADS)

    Rajesh Kumar, P. C.; Ravindrachary, V.; Janardhana, K.; Poojary, Boja

    2012-09-01

    A new nonlinear optical material 1-(4-methylthiophenyl)-3-(4-methoxyphenyl)prop-2-en-1-one with molecular formula C17H16O2S was synthesized by using the Claisen-Schmidt condensation reaction method. The Various functional groups present in the compound were identified using recorded FT-IR spectrum. The crystal growth parameters have been studied using solubility test and acetone is found to be a very good solvent for the crystal growth at an ambient temperature. The transparent high quality single crystals up to a size of 26×2×2 mm3 were grown using the slow evaporation solution growth technique. UV-visible study was carried out and the spectrum reveals that the crystal is transparent in the entire visible region and absorptive in the UV region. The refractive index is determined using Brewster's angle method. The optical energy band gap of the material is measured using Tauc's plot and the direct method. The single crystal XRD of MMPP crystal shows the following cell parameters: a=5.9626(2) Å, b=15.3022(6) Å, c=16.0385(7) Å, α=β=γ=90°, volume=1463.37(10) Å3 with a space group of Pna21. The compound MMPP exhibits optical nonlinearity (NLO) and its second order NLO efficiency is 3.15 times to that of urea. The effect of functional groups OCH3 and SCH3 on the non-linearity as well as the structural property of the compound has been discussed. The crystal is thermally stable. High NLO efficiency, good thermal stability, good transparency and ability to grow as a high quality single crystal make this material very attractive for opto-electronic applications.

  1. Photonic Crystal Structures with Tunable Structure Color as Colorimetric Sensors

    PubMed Central

    Wang, Hui; Zhang, Ke-Qin

    2013-01-01

    Colorimetric sensing, which transduces environmental changes into visible color changes, provides a simple yet powerful detection mechanism that is well-suited to the development of low-cost and low-power sensors. A new approach in colorimetric sensing exploits the structural color of photonic crystals (PCs) to create environmentally-influenced color-changeable materials. PCs are composed of periodic dielectrics or metallo-dielectric nanostructures that affect the propagation of electromagnetic waves (EM) by defining the allowed and forbidden photonic bands. Simultaneously, an amazing variety of naturally occurring biological systems exhibit iridescent color due to the presence of PC structures throughout multi-dimensional space. In particular, some kinds of the structural colors in living organisms can be reversibly changed in reaction to external stimuli. Based on the lessons learned from natural photonic structures, some specific examples of PCs-based colorimetric sensors are presented in detail to demonstrate their unprecedented potential in practical applications, such as the detections of temperature, pH, ionic species, solvents, vapor, humidity, pressure and biomolecules. The combination of the nanofabrication technique, useful design methodologies inspired by biological systems and colorimetric sensing will lead to substantial developments in low-cost, miniaturized and widely deployable optical sensors. PMID:23539027

  2. Structural engineering of three-dimensional phononic crystals

    NASA Astrophysics Data System (ADS)

    Delpero, Tommaso; Schoenwald, Stefan; Zemp, Armin; Bergamini, Andrea

    2016-02-01

    Artificially-structured materials are attracting the research interest of a growing community of scientists for the possibility to develop novel materials with advantageous properties that arise from the ability to tailor the propagation of elastic waves, and thus energy, through them. In this work, we propose a three-dimensional phononic crystal whose unit cell has been engineered to obtain a strong wave-attenuation band in the middle of the acoustic frequency range. The combination of its acoustic properties with the dimensions of the unit cell and its static mechanical properties makes it an interesting material for possibly several applications in civil and mechanical engineering, for instance as the core of an acoustically insulating sandwich panel. A sample of this crystal has been manufactured and experimentally tested with respect to its acoustic transmissibility. The performance of the phononic crystal core is remarkable both in terms of amplitude reduction in the transmissibility and width of the attenuation band. A parametric study has been finally conducted on selected geometrical parameters of the unit cell and on their effect on the macroscopic properties of the crystal. This work represents an application-oriented example of how the macroscopic properties of an artificially-structured material can be designed, according to specific needs, by a conventional engineering of its unit cell.

  3. Crystal structure of Arabidopsis thaliana cytokinin dehydrogenase

    SciTech Connect

    Bae, Euiyoung; Bingman, Craig A.; Bitto, Eduard; Aceti, David J.; Phillips, Jr., George N.

    2008-08-13

    Since first discovered in Zea mays, cytokinin dehydrogenase (CKX) genes have been identified in many plants including rice and Arabidopsis thaliana, which possesses CKX homologues (AtCKX1-AtCKX7). So far, the three-dimensional structure of only Z. mays CKX (ZmCKX1) has been determined. The crystal structures of ZmCKX1 have been solved in the native state and in complex with reaction products and a slowly reacting substrate. The structures revealed four glycosylated asparagine residues and a histidine residue covalently linked to FAD. Combined with the structural information, recent biochemical analyses of ZmCKX1 concluded that the final products of the reaction, adenine and a side chain aldehyde, are formed by nonenzymatic hydrolytic cleavage of cytokinin imine products resulting directly from CKX catalysis. Here, we report the crystal structure of AtCKX7 (gene locus At5g21482.1, UniProt code Q9FUJ1).

  4. Variable temperature study of the crystal and magnetic structures of the giant magnetoresistant materials LMnAsO(L = La, Nd)

    NASA Astrophysics Data System (ADS)

    Emery, N.; Wildman, E. J.; Skakle, J. M. S.; McLaughlin, A. C.; Smith, R. I.; Fitch, A. N.

    2011-04-01

    A variable temperature neutron and synchrotron diffraction study has been performed on the giant magnetoresistant oxypnictides LMnAsO (L = La, Nd). The low-temperature magnetic structures have been studied, and results show a spin reorientation of the Mn2+ spins below TN (Nd) for NdMnAsO. The Mn2+ spins rotate from alignment along c to alignment into the basal plane, and the Mn2+ and Nd3+ moments refine to 3.54(4) μB and 1.93(4) μB, respectively, at 2 K. In contrast, there is no change in magnetic structure with temperature for LaMnAsO. There is no evidence of a structural transition down to 2 K; however, discontinuities in the cell volume and L-O and Mn-As bond lengths are detected at ˜150 K for both materials. This temperature coincides with the electronic transition previously reported and suggests a coupling between electronic and lattice degrees of freedom.

  5. Crystal structure and density of helium to 232 kbar

    NASA Technical Reports Server (NTRS)

    Mao, H. K.; Wu, Y.; Jephcoat, A. P.; Hemley, R. J.; Bell, P. M.; Bassett, W. A.

    1988-01-01

    The properties of helium and hydrogen at high pressure are topics of great interest to the understanding of planetary interiors. These materials constitute 95 percent of the entire solar system. A technique was presented for the measurement of X-ray diffraction from single-crystals of low-Z condenses gases in a diamond-anvil cell at high pressure. The first such single-crystal X-ray diffraction measurements on solid hydrogen to 26.5 GPa were presented. The application of this technique to the problem of the crystal structure, equation of state, and phase diagram of solid helium is reported. Crucial for X-ray diffraction studies of these materials is the use of a synchrotron radiation source which provides high brillance, narrow collimation of the incident and diffracted X-ray beams to reduce the background noise, and energy-dispersive diffraction techniques with polychromatic (white) radiation, which provides high detection efficiency.

  6. Crystal structure of the eukaryotic ribosome.

    PubMed

    Ben-Shem, Adam; Jenner, Lasse; Yusupova, Gulnara; Yusupov, Marat

    2010-11-26

    Crystal structures of prokaryotic ribosomes have described in detail the universally conserved core of the translation mechanism. However, many facets of the translation process in eukaryotes are not shared with prokaryotes. The crystal structure of the yeast 80S ribosome determined at 4.15 angstrom resolution reveals the higher complexity of eukaryotic ribosomes, which are 40% larger than their bacterial counterparts. Our model shows how eukaryote-specific elements considerably expand the network of interactions within the ribosome and provides insights into eukaryote-specific features of protein synthesis. Our crystals capture the ribosome in the ratcheted state, which is essential for translocation of mRNA and transfer RNA (tRNA), and in which the small ribosomal subunit has rotated with respect to the large subunit. We describe the conformational changes in both ribosomal subunits that are involved in ratcheting and their implications in coordination between the two associated subunits and in mRNA and tRNA translocation.

  7. Shear induced structures in crystallizing cocoa butter

    NASA Astrophysics Data System (ADS)

    Mazzanti, Gianfranco; Guthrie, Sarah E.; Sirota, Eric B.; Marangoni, Alejandro G.; Idziak, Stefan H. J.

    2004-03-01

    Cocoa butter is the main structural component of chocolate and many cosmetics. It crystallizes in several polymorphs, called phases I to VI. We used Synchrotron X-ray diffraction to study the effect of shear on its crystallization. A previously unreported phase (phase X) was found and a crystallization path through phase IV under shear was observed. Samples were crystallized under shear from the melt in temperature controlled Couette cells, at final crystallization temperatures of 17.5^oC, 20^oC and 22.5^oC in Beamline X10A of NSLS. The formation of phase X was observed at low shear rates (90 s-1) and low crystallization temperature (17.5^oC), but was absent at high shear (720 s-1) and high temperature (20^oC). The d-spacing and melting point suggest that this new phase is a mixture rich on two of the three major components of cocoa butter. We also found that, contrary to previous reports, the transition from phase II to phase V can happen through the intermediate phase IV, at high shear rates and temperature.

  8. Single crystal growth and the electronic structure of orthorhombic Tl3PbBr5: A novel material for non-linear optics

    NASA Astrophysics Data System (ADS)

    Khyzhun, O. Y.; Bekenev, V. L.; Parasyuk, O. V.; Danylchuk, S. P.; Denysyuk, N. M.; Fedorchuk, A. O.; AlZayed, N.; Kityk, I. V.

    2013-03-01

    The X-ray photoelectron core-level and valence-band spectra for pristine and Ar+-ion irradiated surfaces of a Tl3PbBr5 single crystal grown by the Bridgman-Stockbarger method have been measured. The present X-ray photoelectron spectroscopy (XPS) results reveal high chemical stability of Tl3PbBr5 single crystal surface. Total and partial densities of states of constituent atoms of low-temperature (LT) orthorhombic Tl3PbBr5 phase (space group P21212) have been calculated using the full potential linearized augmented plane wave (FP-LAPW) method. The FP-LAPW data reveal that contributions of the Br 4p-like states dominate in the valence band of LT-Tl3PbBr5; they contribute mainly into the top and the central portion of the valence band with also significant contributions throughout the whole valence-band region. The bottom of the valence band of LT-Tl3PbBr5 is composed mainly of the Tl 6s-like states, whilst the unoccupied Pb 6p- and Tl 6p-like states dominate at the bottom of the conduction band. We have explored the crystallochemistry and origin of the chemical bonds in Tl3PbBr5 with respect to the use as mid-IR non-linear optical crystals. Comparison of the spectral dependence to the second order susceptibilities for the titled crystals is performed with respect to the 3.39 μm illuminated crystals. Possibility of the use of Tl3PbBr5 crystals as IR operated non-linear optical crystals is discussed.

  9. Synthesis, X-ray crystal structures, and gas sorption properties of pillared square grid nets based on paddle-wheel motifs: implications for hydrogen storage in porous materials.

    PubMed

    Chun, Hyungphil; Dybtsev, Danil N; Kim, Hyunuk; Kim, Kimoon

    2005-06-01

    A systematic modulation of organic ligands connecting dinuclear paddle-wheel motifs leads to a series of isomorphous metal-organic porous materials that have a three-dimensional connectivity and interconnected pores. Aromatic dicarboxylates such as 1,4-benzenedicarboxylate (1,4-bdc), tetramethylterephthalate (tmbdc), 1,4-naphthalenedicarboxylate (1,4-ndc), tetrafluoroterephthalate (tfbdc), or 2,6-naphthalenedicarboxylate (2,6-ndc) are linear linkers that form two-dimensional layers, and diamine ligands, 4-diazabicyclo[2.2.2]octane (dabco) or 4,4'-dipyridyl (bpy), coordinate at both sides of Zn(2) paddle-wheel units to bridge the layers vertically. The resulting open frameworks [Zn(2)(1,4-bdc)(2)(dabco)] (1), [Zn(2)(1,4-bdc)(tmbdc)(dabco)] (2), [Zn(2)(tmbdc)(2)(dabco)] (3), [Zn(2)(1,4-ndc)(2)(dabco)] (4), [Zn(2)(tfbdc)(2)(dabco)] (5), and [Zn(2)(tmbdc)(2)(bpy)] (8) possess varying size of pores and free apertures originating from the side groups of the 1,4-bdc derivatives. [Zn(2)(1,4-bdc)(2)(bpy)] (6) and [Zn(2)(2,6-ndc)(2)(bpy)] (7) have two- and threefold interpenetrating structures, respectively. The non-interpenetrating frameworks (1-5 and 8) possess surface areas in the range of 1450-2090 m(2)g(-1) and hydrogen sorption capacities of 1.7-2.1 wt % at 78 K and 1 atm. A detailed analysis of the sorption data in conjunction with structural similarities and differences concludes that porous materials with straight channels and large openings do not perform better than those with wavy channels and small openings in terms of hydrogen storage through physisorption.

  10. Crystal structure of monobasic sodium tartrate monohydrate

    SciTech Connect

    Titaeva, E. K. Somov, N. V.; Portnov, V. N.; Titaev, D. N.

    2015-01-15

    Crystals of a new polymorphic modification of monobasic sodium tartrate monohydrate NaHC{sub 4}H{sub 4}O{sub 6} · H{sub 2}O have been grown in a metasilicate gel. Their atomic structure is solved by X-ray diffraction.

  11. Crystal structure of methane oxidation enzyme determined

    SciTech Connect

    Baum, R.

    1994-01-10

    A team of chemists has determined to 2.2-[angstrom] resolution the crystal structure of the hydroxylase protein of methane monooxygenase, the enzyme system responsible for the biological oxidation of methane. The hydroxylase, at a molecular weight of 251,000 daltons, if by far the largest component of methane monooxygenase. Although the crystal structure of the hydroxylase did not reveal any startling surprises about the enzyme-many features of the hydroxylase had been inferred previously from modeling and spectroscopic studies -- obtaining it is a significant achievement. For one thing, the crystal structure unambiguously confirms aspects of the enzyme structure that been at least somewhat speculative. The three-dimensional structure of the enzyme, the chemist say, also provides important insight into biological methane oxidation, including how methane, a relatively inert gas, might diffuse to and bind near the active site of the enzyme. The structure points to particular amino acid residues that are likely to participate in catalysis, and clarifies the structure of the dinuclear iron core of the enzyme.

  12. Structure analysis on synthetic emerald crystals

    NASA Astrophysics Data System (ADS)

    Lee, Pei-Lun; Lee, Jiann-Shing; Huang, Eugene; Liao, Ju-Hsiou

    2013-05-01

    Single crystals of emerald synthesized by means of the flux method were adopted for crystallographic analyses. Emerald crystals with a wide range of Cr3+-doping content up to 3.16 wt% Cr2O3 were examined by X-ray single crystal diffraction refinement method. The crystal structures of the emerald crystals were refined to R 1 (all data) of 0.019-0.024 and w R 2 (all data) of 0.061-0.073. When Cr3+ substitutes for Al3+, the main adjustment takes place in the Al-octahedron and Be-tetrahedron. The effect of substitution of Cr3+ for Al3+ in the beryl structure results in progressively lengthening of the Al-O distance, while the length of the other bonds remains nearly unchanged. The substitution of Cr3+ for Al3+ may have caused the expansion of a axis, while keeping the c axis unchanged in the emerald lattice. As a consequence, the Al-O-Si and Al-O-Be bonding angles are found to decrease, while the angle of Si-O-Be increases as the Al-O distance increases during the Cr replacement.

  13. Band structure in two-dimensional fiber-air phononic crystals

    NASA Astrophysics Data System (ADS)

    Yang, Shu; Yu, Wei-Dong; Pan, Ning

    2011-02-01

    A two-dimensional phononic crystal (PC) composed of textile fiber and air is initially discussed in this paper, which is different from the previous PCs with rigid inclusions. The plain wave expansion method is used to calculate band structure of different PCs by altering fiber material properties and structure parameters. Numerical results show that the effect of material properties of soft fiber on band structure of phononic crystal can be ignored, while the effect of structural parameters is obvious.

  14. Design considerations for a Space Shuttle Main Engine turbine blade made of single crystal material

    NASA Technical Reports Server (NTRS)

    Abdul-Aziz, A.; August, R.; Nagpal, V.

    1993-01-01

    Nonlinear finite-element structural analyses were performed on the first stage high-pressure fuel turbopump blade of the Space Shuttle Main Engine. The analyses examined the structural response and the dynamic characteristics at typical operating conditions. Single crystal material PWA-1480 was considered for the analyses. Structural response and the blade natural frequencies with respect to the crystal orientation were investigated. The analyses were conducted based on typical test stand engine cycle. Influence of combined thermal, aerodynamic, and centrifugal loadings was considered. Results obtained showed that the single crystal secondary orientation effects on the maximum principal stresses are not highly significant.

  15. Crystal structure of a plectonemic RNA supercoil

    SciTech Connect

    Stagno, Jason R.; Ma, Buyong; Li, Jess; Altieri, Amanda S.; Byrd, R. Andrew; Ji, Xinhua

    2012-12-14

    Genome packaging is an essential housekeeping process in virtually all organisms for proper storage and maintenance of genetic information. Although the extent and mechanisms of packaging vary, the process involves the formation of nucleic-acid superstructures. Crystal structures of DNA coiled coils indicate that their geometries can vary according to sequence and/or the presence of stabilizers such as proteins or small molecules. However, such superstructures have not been revealed for RNA. Here we report the crystal structure of an RNA supercoil, which displays one level higher molecular organization than previously reported structures of DNA coiled coils. In the presence of an RNA-binding protein, two interlocking RNA coiled coils of double-stranded RNA, a 'coil of coiled coils', form a plectonemic supercoil. Molecular dynamics simulations suggest that protein-RNA interaction is required for the stability of the supercoiled RNA. This study provides structural insight into higher order packaging mechanisms of nucleic acids.

  16. On calculating the equilibrium structure of molecular crystals.

    SciTech Connect

    Mattsson, Ann Elisabet; Wixom, Ryan R.; Mattsson, Thomas Kjell Rene

    2010-03-01

    The difficulty of calculating the ambient properties of molecular crystals, such as the explosive PETN, has long hampered much needed computational investigations of these materials. One reason for the shortcomings is that the exchange-correlation functionals available for Density Functional Theory (DFT) based calculations do not correctly describe the weak intermolecular van der Waals' forces present in molecular crystals. However, this weak interaction also poses other challenges for the computational schemes used. We will discuss these issues in the context of calculations of lattice constants and structure of PETN with a number of different functionals, and also discuss if these limitations can be circumvented for studies at non-ambient conditions.

  17. Structural, magnetic and optical properties of two concomitant molecular crystals

    NASA Astrophysics Data System (ADS)

    Silva, Manuela Ramos; Milne, Bruce; Coutinho, Joana T.; Pereira, Laura C. J.; Martín-Ramos, Pablo; Pereira da Silva, Pedro S.; Martín-Gil, Jesús

    2016-03-01

    A new 1D complex has been prepared and characterized. X-ray single crystal structure confirms that the Cu(II) ions assemble in alternating chains with Cu … Cu distances of 2.5685(4) and 3.1760(4) Å. The temperature dependence of the magnetic susceptibility reveals an antiferromagnetic interaction between the paddle-wheel copper centers with an exchange of -300 cm-1. The exchange integral was also determined by quantum chemical ab-initio calculations, using polarised and unpolarised basis sets reproducing well the experimental value. The second harmonic generation efficiency of a concomitantly crystallized material was evaluated and was found to be comparable to urea.

  18. Crystal structure of zwitterionic bisimidazolium sulfonates

    NASA Astrophysics Data System (ADS)

    Kohmoto, Shigeo; Okuyama, Shinpei; Yokota, Nobuyuki; Takahashi, Masahiro; Kishikawa, Keiki; Masu, Hyuma; Azumaya, Isao

    2012-05-01

    Crystal structures of three zwitterionic bisimidazolium salts 1-3 in which imidazolium sulfonate moieties were connected with aromatic linkers, p-xylylene, 4,4'-dimethylenebiphenyl, and phenylene, respectively, were examined. The latter two were obtained as hydrates. An S-shaped molecular structure in which the sulfonate moiety was placed on the imidazolium ring was observed for 1. A helical array of hydrated water molecules was obtained for 2 while a linear array of hydrated water molecules was observed for 3.

  19. Crystal Structure of Human Enterovirus 71

    SciTech Connect

    Plevka, Pavel; Perera, Rushika; Cardosa, Jane; Kuhn, Richard J.; Rossmann, Michael G.

    2013-04-08

    Enterovirus 71 is a picornavirus associated with fatal neurological illness in infants and young children. Here, we report the crystal structure of enterovirus 71 and show that, unlike in other enteroviruses, the 'pocket factor,' a small molecule that stabilizes the virus, is partly exposed on the floor of the 'canyon.' Thus, the structure of antiviral compounds may require a hydrophilic head group designed to interact with residues at the entrance of the pocket.

  20. Benzen and Ethylene Binding to Copper(I)-Ziconium(IV) Chloride Materials: The Crystal Structure and Solid-State Reactivity of ((bz)2Cu)2Zr2Cl10.bz

    SciTech Connect

    Dattelbaum,A.; Martin, J.

    2006-01-01

    The solvothermal reaction of Cu{sub 2}ZrCl{sub 6} and ZrCl{sub 4} in benzene is shown to yield the molecular species ((bz){sub 2}Cu){sub 2}Zr{sub 2}Cl{sub 10} {center_dot} bz(1), which is characterized by single crystal X-ray diffraction. The structure consists of edge-shared dimers of zirconium chloride octahedra whose axial chlorides are bridged by bis-benzene chlorocuprate fragments. The Cu{sub 2}Zr{sub 2} tetramers are linked in the crystal lattice by edge-to-face {pi}-stacking of the coordinated and lattice benzene molecules, as well as benzene-to-chloride hydrogen bonding. Benzene is lost from this material in a stepwise fashion resulting in what are described to be chain, ((bz)Cu){sub 2}Zr{sub 2}Cl{sub 10} (3). The desolvated materials, 2 and 3, reversibly sorb ethylene, as characterized by sorption isotherms, in situ pressure-resolved synchrotron X-ray diffraction and UV/Vis diffuse reflectance spectroscopy.

  1. Composite structural materials

    NASA Technical Reports Server (NTRS)

    Ansell, G. S.; Loewy, R. G.; Wiberley, S. E.

    1979-01-01

    Technology utilization of fiber reinforced composite materials is discussed in the areas of physical properties, and life prediction. Programs related to the Composite Aircraft Program are described in detail.

  2. Methods of using structures including catalytic materials disposed within porous zeolite materials to synthesize hydrocarbons

    SciTech Connect

    Rollins, Harry W.; Petkovic, Lucia M.; Ginosar, Daniel M.

    2011-02-01

    Catalytic structures include a catalytic material disposed within a zeolite material. The catalytic material may be capable of catalyzing a formation of methanol from carbon monoxide and/or carbon dioxide, and the zeolite material may be capable of catalyzing a formation of hydrocarbon molecules from methanol. The catalytic material may include copper and zinc oxide. The zeolite material may include a first plurality of pores substantially defined by a crystal structure of the zeolite material and a second plurality of pores dispersed throughout the zeolite material. Systems for synthesizing hydrocarbon molecules also include catalytic structures. Methods for synthesizing hydrocarbon molecules include contacting hydrogen and at least one of carbon monoxide and carbon dioxide with such catalytic structures. Catalytic structures are fabricated by forming a zeolite material at least partially around a template structure, removing the template structure, and introducing a catalytic material into the zeolite material.

  3. Crystal structure refinement from electron diffraction data

    SciTech Connect

    Dudka, A. P. Avilov, A. S.; Lepeshov, G. G.

    2008-05-15

    A procedure of crystal structure refinement from electron diffraction data is described. The electron diffraction data on polycrystalline films are processed taking into account possible overlap of reflections and two-beam interaction. The diffraction from individual single crystals in an electron microscope equipped with a precession attachment is described using the Bloch-wave method, which takes into account multibeam scattering, and a special approach taking into consideration the specific features of the diffraction geometry in the precession technique. Investigations were performed on LiF, NaF, CaF{sub 2}, and Si crystals. A method for reducing experimental data, which allows joint electron and X-ray diffraction study, is proposed.

  4. Visible stealth materials based on photonic crystals

    NASA Astrophysics Data System (ADS)

    Yao, Guozheng; Liu, Ying

    2014-08-01

    Optical thin film can be used for invisible cloak. As a kind of low-dimension photonic crystal, it is a candidate for metamaterial with designed Σ and μ. As a coating, it is convenient to be stacked to mimic continuous changing of electromagnetic media. Anti-reflection film is suitable for matching coating between layers of media.

  5. Method and apparatus for nucleating the crystallization of undercooled materials

    DOEpatents

    Benson, David K.; Barret, Peter F.

    1989-01-01

    A method of storing and controlling a release of latent heat of transition of a phase-change material is disclosed. The method comprises trapping a crystallite of the material between two solid objects and retaining it there under high pressure by applying a force to press the two solid objects tightly together. A crystallite of the material is exposed to a quantity of the material that is in a supercooled condition to nucleate the crystallization of the supercooled material.

  6. Crystal structure of riboflavin synthase

    SciTech Connect

    Liao, D.-I.; Wawrzak, Z.; Calabrese, J.C.; Viitanen, P.V.; Jordan, D.B.

    2010-03-05

    Riboflavin synthase catalyzes the dismutation of two molecules of 6,7-dimethyl-8-(1'-D-ribityl)-lumazine to yield riboflavin and 4-ribitylamino-5-amino-2,6-dihydroxypyrimidine. The homotrimer of 23 kDa subunits has no cofactor requirements for catalysis. The enzyme is nonexistent in humans and is an attractive target for antimicrobial agents of organisms whose pathogenicity depends on their ability to biosynthesize riboflavin. The first three-dimensional structure of the enzyme was determined at 2.0 {angstrom} resolution using the multiwavelength anomalous diffraction (MAD) method on the Escherichia coli protein containing selenomethionine residues. The homotrimer consists of an asymmetric assembly of monomers, each of which comprises two similar {beta} barrels and a C-terminal {alpha} helix. The similar {beta} barrels within the monomer confirm a prediction of pseudo two-fold symmetry that is inferred from the sequence similarity between the two halves of the protein. The {beta} barrels closely resemble folds found in phthalate dioxygenase reductase and other flavoproteins. The three active sites of the trimer are proposed to lie between pairs of monomers in which residues conserved among species reside, including two Asp-His-Ser triads and dyads of Cys-Ser and His-Thr. The proposed active sites are located where FMN (an analog of riboflavin) is modeled from an overlay of the {beta} barrels of phthalate dioxygenase reductase and riboflavin synthase. In the trimer, one active site is formed, and the other two active sites are wide open and exposed to solvent. The nature of the trimer configuration suggests that only one active site can be formed and be catalytically competent at a time.

  7. Studies on synthesis, growth, structural, optical properties of organic 8-hydroxyquinolinium succinate single crystals

    SciTech Connect

    Thirumurugan, R. Anitha, K.

    2014-04-24

    8-hydroxyquinolinium succinate (8HQSU), an organic material has been synthesized and single crystals were grown by employing the technique of slow evaporation. The structure of the grown crystal was elucidated by using single crystal X-ray diffraction analysis. 8HQSU crystal belongs to the monoclinic crystallographic system with non-centro symmetric space group of P2{sub 1}. FT-IR spectral investigation has been carried out to identify the various functional groups present in the grown crystal. UV–vis spectral studies reveal that 8HQSU crystals are transparent in the entire visible region and the cut-off wavelength has been found to be 220nm.

  8. Crystal structure of laser-induced subsurface modifications in Si

    SciTech Connect

    Verburg, P. C.; Smillie, L. A.; Römer, G. R. B. E.; Haberl, B.; Bradby, J. E.; Williams, J. S.; Huis in ’t Veld, A. J.

    2015-06-04

    Laser-induced subsurface modification of dielectric materials is a well-known technology. Applications include the production of optical components and selective etching. In addition to dielectric materials, the subsurface modification technology can be applied to silicon, by employing near to mid-infrared radiation. An application of subsurface modifications in silicon is laser-induced subsurface separation, which is a method to separate wafers into individual dies. Other applications for which proofs of concept exist are the formation of waveguides and resistivity tuning. However, limited knowledge is available about the crystal structure of subsurface modifications in silicon. In this paper, we investigate the geometry and crystal structure of laser-induced subsurface modifications in monocrystalline silicon wafers. Finally, in addition to the generation of lattice defects, we found that transformations to amorphous silicon and Si-iii/Si-xii occur as a result of the laser irradiation.

  9. Growth and characterization of organic material 4-dimethylaminobenzaldehyde single crystal.

    PubMed

    Jebin, R P; Suthan, T; Rajesh, N P; Vinitha, G; Madhusoodhanan, U

    2015-01-25

    The organic material 4-dimethylaminobenzaldehyde single crystals were grown by slow evaporation technique. The grown crystal was confirmed by the single crystal and powder X-ray diffraction analyses. The functional groups of the crystal have been identified from the Fourier Transform Infrared (FTIR) and FT-Raman studies. The optical property of the grown crystal was analyzed by UV-Vis-NIR and photoluminescence (PL) spectral measurements. The thermal behavior of the grown crystal was analyzed by thermogravimetric (TG) and differential thermal analyses (DTA). Dielectric measurements were carried out with different frequencies by using parallel plate capacitor method. The third order nonlinear optical properties of 4-dimethylaminobenzaldehyde was measured by the Z-scan technique using 532 nm diode pumped continuous wave (CW) Nd:YAG laser.

  10. Growth and characterization of organic material 4-dimethylaminobenzaldehyde single crystal

    NASA Astrophysics Data System (ADS)

    Jebin, R. P.; Suthan, T.; Rajesh, N. P.; Vinitha, G.; Madhusoodhanan, U.

    2015-01-01

    The organic material 4-dimethylaminobenzaldehyde single crystals were grown by slow evaporation technique. The grown crystal was confirmed by the single crystal and powder X-ray diffraction analyses. The functional groups of the crystal have been identified from the Fourier Transform Infrared (FTIR) and FT-Raman studies. The optical property of the grown crystal was analyzed by UV-Vis-NIR and photoluminescence (PL) spectral measurements. The thermal behavior of the grown crystal was analyzed by thermogravimetric (TG) and differential thermal analyses (DTA). Dielectric measurements were carried out with different frequencies by using parallel plate capacitor method. The third order nonlinear optical properties of 4-dimethylaminobenzaldehyde was measured by the Z-scan technique using 532 nm diode pumped continuous wave (CW) Nd:YAG laser.

  11. Persistent hydrogen bonding in polymorphic crystal structures.

    PubMed

    Galek, Peter T A; Fábián, László; Allen, Frank H

    2009-02-01

    The significance of hydrogen bonding and its variability in polymorphic crystal structures is explored using new automated structural analysis methods. The concept of a chemically equivalent hydrogen bond is defined, which may be identified in pairs of structures, revealing those types of bonds that may persist, or not, in moving from one polymorphic form to another. Their frequency and nature are investigated in 882 polymorphic structures from the Cambridge Structural Database. A new method to compare conformations of equivalent molecules is introduced and applied to derive distinct subsets of conformational and packing polymorphs. The roles of chemical functionality and hydrogen-bond geometry in persistent interactions are systematically explored. Detailed structural comparisons reveal a large majority of persistent hydrogen bonds that are energetically crucial to structural stability. PMID:19155561

  12. High-Throughput Identification of Unique Structure Prototypes in the Inorganic Crystal Structure Database

    NASA Astrophysics Data System (ADS)

    Hicks, David; Toher, Cormac; Levy, Ohad; Curtarolo, Stefano

    High-throughput computational assessment of materials properties is currently a major component of the effort to develop new useful materials by uncovering trends and correlations between structures, compositions, and functionalities. Efficient implementation of this approach thus requires a systematic identification of distinct material structure prototypes. We have developed a robust algorithm that calculates the level of similarity between crystal structures independent of the unit cell representation, using the comparison method proposed by Burzlaff. This algorithm has been implemented in the high-throughput framework, Automatic Flow (AFLOW), and applied to the Inorganic Crystal Structure Database (ICSD) entries in the AFLOWLIB.org online repository. We have determined the uniqueness statistics for the ICSD and have created a comprehensive set of the unique structural prototypes represented in it.

  13. Composite structural materials

    NASA Technical Reports Server (NTRS)

    Ansell, G. S.; Loewy, R. G.; Wiberley, S. E.

    1983-01-01

    Transverse properties of fiber constituents in composites, fatigue in composite materials, matrix dominated properties of high performance composites, numerical investigation of moisture effects, numerical investigation of the micromechanics of composite fracture, advanced analysis methods, compact lug design, and the RP-1 and RP-2 sailplanes projects are discussed.

  14. Confined crystals of the smallest phase-change material.

    PubMed

    Giusca, Cristina E; Stolojan, Vlad; Sloan, Jeremy; Börrnert, Felix; Shiozawa, Hidetsugu; Sader, Kasim; Rümmeli, Mark H; Büchner, Bernd; Silva, S Ravi P

    2013-09-11

    The demand for high-density memory in tandem with limitations imposed by the minimum feature size of current storage devices has created a need for new materials that can store information in smaller volumes than currently possible. Successfully employed in commercial optical data storage products, phase-change materials, that can reversibly and rapidly change from an amorphous phase to a crystalline phase when subject to heating or cooling have been identified for the development of the next generation electronic memories. There are limitations to the miniaturization of these devices due to current synthesis and theoretical considerations that place a lower limit of 2 nm on the minimum bit size, below which the material does not transform in the structural phase. We show here that by using carbon nanotubes of less than 2 nm diameter as templates phase-change nanowires confined to their smallest conceivable scale are obtained. Contrary to previous experimental evidence and theoretical expectations, the nanowires are found to crystallize at this scale and display amorphous-to-crystalline phase changes, fulfilling an important prerequisite of a memory element. We show evidence for the smallest phase-change material, extending thus the size limit to explore phase-change memory devices at extreme scales.

  15. Confined Crystals of the Smallest Phase-Change Material

    PubMed Central

    2013-01-01

    The demand for high-density memory in tandem with limitations imposed by the minimum feature size of current storage devices has created a need for new materials that can store information in smaller volumes than currently possible. Successfully employed in commercial optical data storage products, phase-change materials, that can reversibly and rapidly change from an amorphous phase to a crystalline phase when subject to heating or cooling have been identified for the development of the next generation electronic memories. There are limitations to the miniaturization of these devices due to current synthesis and theoretical considerations that place a lower limit of 2 nm on the minimum bit size, below which the material does not transform in the structural phase. We show here that by using carbon nanotubes of less than 2 nm diameter as templates phase-change nanowires confined to their smallest conceivable scale are obtained. Contrary to previous experimental evidence and theoretical expectations, the nanowires are found to crystallize at this scale and display amorphous-to-crystalline phase changes, fulfilling an important prerequisite of a memory element. We show evidence for the smallest phase-change material, extending thus the size limit to explore phase-change memory devices at extreme scales. PMID:23984706

  16. Coagulation factor XII protease domain crystal structure

    PubMed Central

    Pathak, M; Wilmann, P; Awford, J; Li, C; Hamad, BK; Fischer, PM; Dreveny, I; Dekker, LV; Emsley, J

    2015-01-01

    Background Coagulation factor XII is a serine protease that is important for kinin generation and blood coagulation, cleaving the substrates plasma kallikrein and FXI. Objective To investigate FXII zymogen activation and substrate recognition by determining the crystal structure of the FXII protease domain. Methods and results A series of recombinant FXII protease constructs were characterized by measurement of cleavage of chromogenic peptide and plasma kallikrein protein substrates. This revealed that the FXII protease construct spanning the light chain has unexpectedly weak proteolytic activity compared to β-FXIIa, which has an additional nine amino acid remnant of the heavy chain present. Consistent with these data, the crystal structure of the light chain protease reveals a zymogen conformation for active site residues Gly193 and Ser195, where the oxyanion hole is absent. The Asp194 side chain salt bridge to Arg73 constitutes an atypical conformation of the 70-loop. In one crystal form, the S1 pocket loops are partially flexible, which is typical of a zymogen. In a second crystal form of the deglycosylated light chain, the S1 pocket loops are ordered, and a short α-helix in the 180-loop of the structure results in an enlarged and distorted S1 pocket with a buried conformation of Asp189, which is critical for P1 Arg substrate recognition. The FXII structures define patches of negative charge surrounding the active site cleft that may be critical for interactions with inhibitors and substrates. Conclusions These data provide the first structural basis for understanding FXII substrate recognition and zymogen activation. PMID:25604127

  17. Composite structural materials

    NASA Technical Reports Server (NTRS)

    Ansell, G. S.; Loewy, R. G.; Wiberley, S. E.

    1981-01-01

    The composite aircraft program component (CAPCOMP) is a graduate level project conducted in parallel with a composite structures program. The composite aircraft program glider (CAPGLIDE) is an undergraduate demonstration project which has as its objectives the design, fabrication, and testing of a foot launched ultralight glider using composite structures. The objective of the computer aided design (COMPAD) portion of the composites project is to provide computer tools for the analysis and design of composite structures. The major thrust of COMPAD is in the finite element area with effort directed at implementing finite element analysis capabilities and developing interactive graphics preprocessing and postprocessing capabilities. The criteria for selecting research projects to be conducted under the innovative and supporting research (INSURE) program are described.

  18. Composite structural materials

    NASA Technical Reports Server (NTRS)

    Ansell, G. S.; Loewy, R. G.; Wiberley, S. E.

    1983-01-01

    Progress and plans are reported for investigations of: (1) the mechanical properties of high performance carbon fibers; (2) fatigue in composite materials; (3) moisture and temperature effects on the mechanical properties of graphite-epoxy laminates; (4) the theory of inhomogeneous swelling in epoxy resin; (5) numerical studies of the micromechanics of composite fracture; (6) free edge failures of composite laminates; (7) analysis of unbalanced laminates; (8) compact lug design; (9) quantification of Saint-Venant's principles for a general prismatic member; (10) variation of resin properties through the thickness of cured samples; and (11) the wing fuselage ensemble of the RP-1 and RP-2 sailplanes.

  19. Use of Pom Pons To Illustrate Cubic Crystal Structures

    NASA Astrophysics Data System (ADS)

    Cady, Susan G.

    1997-07-01

    In general chemistry classes, students are introduced to the ways in which atoms are arranged in cubic crystal structures. Transposing the textbook illustrations into three dimensional structures is difficult for some students. This transitions is easier if a three dimensional model is available for examination. Several 3D models are cited. A quick to assemble, inexpensive, colorful, and durable alternative to these models and styrofoam balls is the use of olefin pom pons. Different sized pom pons can be used to demonstrate how the atomic radius will vary when comparing the different types of cubic crystal unit cells. Being made of a coarse material, pom pons can be stacked to illustrate different packing arrangements such as hexagonal close-packed and cubic close-packed structures. Pom pons make great atoms.

  20. Crystal structure of an archaeal actin homolog.

    PubMed

    Roeben, Annette; Kofler, Christine; Nagy, István; Nickell, Stephan; Hartl, F Ulrich; Bracher, Andreas

    2006-04-21

    Prokaryotic homologs of the eukaryotic structural protein actin, such as MreB and ParM, have been implicated in determination of bacterial cell shape, and in the segregation of genomic and plasmid DNA. In contrast to these bacterial actin homologs, little is known about the archaeal counterparts. As a first step, we expressed a predicted actin homolog of the thermophilic archaeon Thermoplasma acidophilum, Ta0583, and determined its crystal structure at 2.1A resolution. Ta0583 is expressed as a soluble protein in T.acidophilum and is an active ATPase at physiological temperature. In vitro, Ta0583 forms sheets with spacings resembling the crystal lattice, indicating an inherent propensity to form filamentous structures. The fold of Ta0583 contains the core structure of actin and clearly belongs to the actin/Hsp70 superfamily of ATPases. Ta0583 is approximately equidistant from actin and MreB on the structural level, and combines features from both eubacterial actin homologs, MreB and ParM. The structure of Ta0583 co-crystallized with ADP indicates that the nucleotide binds at the interface between the subdomains of Ta0583 in a manner similar to that of actin. However, the conformation of the nucleotide observed in complex with Ta0583 clearly differs from that in complex with actin, but closely resembles the conformation of ParM-bound nucleotide. On the basis of sequence and structural homology, we suggest that Ta0583 derives from a ParM-like actin homolog that was once encoded by a plasmid and was transferred into a common ancestor of Thermoplasma and Ferroplasma. Intriguingly, both genera are characterized by the lack of a cell wall, and therefore Ta0583 could have a function in cellular organization.

  1. Composite structural materials

    NASA Technical Reports Server (NTRS)

    Loewy, Robert G.; Wiberley, Stephen E.

    1988-01-01

    A decade long program to develop critical advanced composite technology in the areas of physical properties, structural concept and analysis, manufacturing, reliability, and life predictions is reviewed. Specific goals are discussed. The status of the chemical vapor deposition effects on carbon fiber properties; inelastic deformation of metal matrix laminates; fatigue damage in fibrous MMC laminates; delamination fracture toughness in thermoplastic matrix composites; and numerical analysis of composite micromechanical behavior are presented.

  2. Hypersonic Materials and Structures

    NASA Technical Reports Server (NTRS)

    Glass, David E.

    2016-01-01

    Thermal protection systems (TPS) and hot structures are required for a range of hypersonic vehicles ranging from ballistic reentry to hypersonic cruise vehicles, both within Earth's atmosphere and non-Earth atmospheres. The focus of this presentation is on air breathing hypersonic vehicles in the Earth's atmosphere. This includes single-stage to orbit (SSTO), two-stage to orbit (TSTO) accelerators, access to space vehicles, and hypersonic cruise vehicles. This paper will start out with a brief discussion of aerodynamic heating and thermal management techniques to address the high heating, followed by an overview of TPS for rocket-launched and air-breathing vehicles. The argument is presented that as we move from rocket-based vehicles to air-breathing vehicles, we need to move away from the insulated airplane approach used on the Space Shuttle Orbiter to a wide range of TPS and hot structure approaches. The primary portion of the paper will discuss issues and design options for CMC TPS and hot structure components, including leading edges, acreage TPS, and control surfaces. The current state-of-the-art will be briefly discussed for some of the components.

  3. LTA structures and materials technology

    NASA Technical Reports Server (NTRS)

    Mayer, N. J.

    1975-01-01

    The state-of-the-art concerning structures and materials technology is reviewed. It is shown that many present materials developments resulting from balloon and aircraft research programs can be applied to new concepts in LTA vehicles. Both buoyant and semi-buoyant vehicles utilize similar approaches to solving structural problems and could involve pressurized non-rigid and unpressurized rigid structures. System designs common to both and vital to structural integrity include much of the past technology as well. Further research is needed in determination of structural loads, especially in future design concepts.

  4. Synthesis, crystal structure, vibrational spectroscopy, optical properties and theoretical studies of a new organic-inorganic hybrid material: [((CH3)2NH2)(+)]6·[(BiBr6)(3-)]2.

    PubMed

    Ben Ahmed, A; Feki, H; Abid, Y

    2014-12-10

    A new organic-inorganic hybrid material, [((CH3)2NH2)(+)]6·[(BiBr6)(3-)]2, has been synthesized and characterized by X-ray diffraction, FT-IR, Raman spectroscopy and UV-Visible absorption. The studied compound crystallizes in the triclinic system, space group P1¯ with the following parameters: a=8.4749(6)(Å), b=17.1392(12)(Å), c=17.1392(12)(Å), α=117.339(0)°, β=99.487(0)°, γ=99.487(0)° and Z=2. The crystal lattice is composed of a two discrete (BiBr6)(3-) anions surrounded by six ((CH3)2NH2)(+) cations. Complex hydrogen bonding interactions between (BiBr6)(3-) and organic cations from a three-dimensional network. Theoretical calculations were performed using density functional theory (DFT) for studying the molecular structure, vibrational spectra and optical properties of the investigated molecule in the ground state. The full geometry optimization of designed system is performed using DFT method at B3LYP/LanL2DZ level of theory using the Gaussian03. The optimized geometrical parameters obtained by DFT calculations are in good agreement with single crystal XRD data. The vibrational spectral data obtained from FT-IR and Raman spectra are assigned based on the results of the theoretical calculations. The energy and oscillator strength calculated by Time-Dependent Density Functional Theory (TD-DFT) results complements with the experimental findings. The simulated spectra satisfactorily coincide with the experimental UV-Visible spectrum. The results show good consistent with the experiment and confirm the contribution of metal orbital to the HOMO-LUMO boundary. PMID:24967541

  5. Crystal growth of sulfide materials from alkali polysulfide liquids

    NASA Technical Reports Server (NTRS)

    White, W. B.

    1979-01-01

    The fluids experiment system was designed for low temperature solution growth, nominally aqueous solution growth. The alkali polysulfides, compositions in the systems Na2S-S and K2S-S form liquids in the temperature range of 190 C to 400 C. These can be used as solvents for other important classes of materials such as transition metal and other sulfides which are not soluble in aqueous media. Among these materials are luminescent and electroluminescent crystals whose physical properties are sensitive functions of crystal perfection and which could, therefore, serve as test materials for perfection improvement under microgravity conditions.

  6. Can antimonide-based nanowires form wurtzite crystal structure?

    PubMed

    Gorji Ghalamestani, Sepideh; Lehmann, Sebastian; Dick, Kimberly A

    2016-02-01

    The epitaxial growth of antimonide-based nanowires has become an attractive subject due to their interesting properties required for various applications such as long-wavelength IR detectors. The studies conducted on antimonide-based nanowires indicate that they preferentially crystallize in the zinc blende (ZB) crystal structure rather than wurtzite (WZ), which is common in other III-V nanowire materials. Also, with the addition of small amounts of antimony to arsenide- and phosphide-based nanowires grown under conditions otherwise leading to WZ structure, the crystal structure of the resulting ternary nanowires favors the ZB phase. Therefore, the formation of antimonide-based nanowires with the WZ phase presents fundamental challenges and is yet to be explored, but is particularly interesting for understanding the nanowire crystal phase in general. In this study, we examine the formation of Au-seeded InSb and GaSb nanowires under various growth conditions using metalorganic vapor phase epitaxy. We address the possibility of forming other phases than ZB such as WZ and 4H in binary nanowires and demonstrate the controlled formation of WZ InSb nanowires. We further discuss the fundamental aspects of WZ growth in Au-seeded antimonide-based nanowires. PMID:26763161

  7. Manganese oxide minerals: Crystal structures and economic and environmental significance

    PubMed Central

    Post, Jeffrey E.

    1999-01-01

    Manganese oxide minerals have been used for thousands of years—by the ancients for pigments and to clarify glass, and today as ores of Mn metal, catalysts, and battery material. More than 30 Mn oxide minerals occur in a wide variety of geological settings. They are major components of Mn nodules that pave huge areas of the ocean floor and bottoms of many fresh-water lakes. Mn oxide minerals are ubiquitous in soils and sediments and participate in a variety of chemical reactions that affect groundwater and bulk soil composition. Their typical occurrence as fine-grained mixtures makes it difficult to study their atomic structures and crystal chemistries. In recent years, however, investigations using transmission electron microscopy and powder x-ray and neutron diffraction methods have provided important new insights into the structures and properties of these materials. The crystal structures for todorokite and birnessite, two of the more common Mn oxide minerals in terrestrial deposits and ocean nodules, were determined by using powder x-ray diffraction data and the Rietveld refinement method. Because of the large tunnels in todorokite and related structures there is considerable interest in the use of these materials and synthetic analogues as catalysts and cation exchange agents. Birnessite-group minerals have layer structures and readily undergo oxidation reduction and cation-exchange reactions and play a major role in controlling groundwater chemistry. PMID:10097056

  8. Fourier Analysis and Structure Determination--Part III: X-ray Crystal Structure Analysis.

    ERIC Educational Resources Information Center

    Chesick, John P.

    1989-01-01

    Discussed is single crystal X-ray crystal structure analysis. A common link between the NMR imaging and the traditional X-ray crystal structure analysis is reported. Claims that comparisons aid in the understanding of both techniques. (MVL)

  9. Single Crystal Structure Determination of Alumina to 1 Mbar

    NASA Astrophysics Data System (ADS)

    Dong, H.; Zhang, L.; Prakapenka, V.; Mao, H.

    2014-12-01

    Aluminum oxide (Al2O3) is an important ceramic material and a major oxide in the earth. Additionally, alumina is a widely used pressure standard in static high-pressure experiments (Cr3+-bearing corundum, ruby). The changes of its crystal structure with pressure (P) and temperature (T) are important for its applications and understanding its physical properties in the deep Earth. There have been numerous reports on the high P-T polymorphs of alumina. Previous theoretical calculations and experiments suggest that the crystal structure of Al2O3 evolves greatly at high P-T. In this study, we used the newly developed multigrain crystallography method combined with single-crystal x-ray diffraction analysis technique for the structure determination of alumina at high P-T to provide single-crystal structure refinement for high-pressure phases of Al2O3. Alumina powder was mixed with ~10% Pt and Ne was used as both pressure transmitting media and thermal insulating layers during laser-heating. Coarse-grained aggregates of Al2O3 were synthesized in a laser-heated diamond anvil cell. The structure change of Al2O3 was monitored by in situ x-ray diffraction at ~1 Mbar and 2700 K. The results allow us to distinguish the structural differences between the Rh2O3 (II) structure (space group Pbcn) and perovskite structure (space group Pbnm) for the first high-pressure phase of Al2O3. More detailed results will be discussed in the later work.

  10. Structural studies on ferroelectric and ferrodistortive materials

    NASA Astrophysics Data System (ADS)

    Zou, Mingqin

    The structure of the piezoelectric material 0.68PbMg1/3Nb 2/3O3-0.32PbTiO3 have been studied by single crystal, powder x-ray diffraction techniques over the temperature range from 25°C to 200°C. The existence of twinned structures or coexistence of rhombohedral and tetragonal phases has been shown by the peak distortion of Bragg reflections. Superlattice structure was observed for all experimental PMN-PT crystals. Refinement results showed that the 2 x 2 x 2 superlattice resulted from anti-parallel displacement of oxygen in the adjacent conventional perovskite unit cells. No cation displacement in the paraelectric phase and little in the ferroelectric phase were shown by the refinement results. This unique feature associated with the ferroelectric mechanism of the material was explained by comparison with PbMg1/3Nb2/3O3. The crystals were extensively characterized by using powder x-ray diffraction, Laue back-reflection and electron backscatter diffraction (EBSD) techniques. The detailed orientation information such as misorientation of grains, location of grain boundaries and the orientation distribution was obtained from the automatic orientation mapping with the EBSD technique. The uniform orientation was confirmed for crystals with a "cellular-like" structure. A crystal growth model, the two-dimensional layer mechanism, was proposed by orientation analysis. Based on the model, some important comments were made on orientation problems under general growth conditions. The ferrodistortive phase transitions of tertramethylphosphonium tetrabromozincate [P(CH3)4]2ZnBr4 and tertramethylphosphonium tetraiodonzincate [P(CH3)4]2ZnI4 were thoroughly studied by a single crystal x-ray diffraction technique. An order parameter analysis by application of Landau theory showed that the two compounds undergo first-order phase transitions near a tricritical Lifshitz point. Transitions for both compounds appear to be first order, but with the iodo salt the transition is nearly

  11. Nonlinear optical diglycine hydrochloride: Synthesis, crystal growth and structural characteristics

    NASA Astrophysics Data System (ADS)

    Narayana Moolya, B.; Darmaprakash, S. M.

    2006-07-01

    Diglycine hydrochloride (DGHCl), a new semiorganic nonlinear optical material with the molecular formula C 4H 11O 4Cl, was synthesized at ambient temperature. The solubility of DGHCl in water at varying temperatures was determined. Bulk single crystals were grown by the slow evaporation method at constant temperature. Powder X-ray diffraction patterns of the grown DGHCl were recorded and indexed. Functional groups present in the sample crystals were identified by FTIR spectral analysis. The chemical composition of the synthesized material was confirmed by CHN analysis. Thermal characteristics of DGHCl were determined from the TGA/DTA response curve. The Kurtz powder second harmonic generation (SHG) test showed potential for optical SHG. The UV cut-off of transmission was identified from the UV-VIS absorption spectra. The SHG of DGHCl is discussed on the basis of structural characteristics of the title compound.

  12. Comment on the paper "Synthesis, growth, structural, spectral, thermal, chemical etching, linear and nonlinear optical and mechanical studies of an organic single crystal 4-chloro 4-nitrostilbene (CONS): a potential NLO material" by P.M. Dinakaran, S. Kalainathan [Spectrochim. Acta A 111 (2013) 123-130].

    PubMed

    Srinivasan, Bikshandarkoil R; Dhuri, Sunder N; Nadkarni, V S

    2014-01-01

    We argue that (trans)-4-chloro-4'-nitrostilbene is not a new organic nonlinear optical material as claimed by Dinakaran and Kalainathan [P.M. Dinakaran, S. Kalainathan, Synthesis, growth, structural, spectral, thermal, chemical etching, linear and nonlinear optical and mechanical studies of an organic single crystal 4-Chloro 4-Nitrostilbene (CONS): a potential NLO material, Spectrochim. Acta A 111 (2013) 123-130], but instead a well-known compound whose synthesis, spectral data, single crystal structure and second harmonic generation (SHG) efficiency are well documented in the literature. The title paper is completely erroneous.

  13. Determining crystal structures through crowdsourcing and coursework

    NASA Astrophysics Data System (ADS)

    2016-09-01

    We show here that computer game players can build high-quality crystal structures. Introduction of a new feature into the computer game Foldit allows players to build and real-space refine structures into electron density maps. To assess the usefulness of this feature, we held a crystallographic model-building competition between trained crystallographers, undergraduate students, Foldit players and automatic model-building algorithms. After removal of disordered residues, a team of Foldit players achieved the most accurate structure. Analysing the target protein of the competition, YPL067C, uncovered a new family of histidine triad proteins apparently involved in the prevention of amyloid toxicity. From this study, we conclude that crystallographers can utilize crowdsourcing to interpret electron density information and to produce structure solutions of the highest quality.

  14. Determining crystal structures through crowdsourcing and coursework.

    PubMed

    Horowitz, Scott; Koepnick, Brian; Martin, Raoul; Tymieniecki, Agnes; Winburn, Amanda A; Cooper, Seth; Flatten, Jeff; Rogawski, David S; Koropatkin, Nicole M; Hailu, Tsinatkeab T; Jain, Neha; Koldewey, Philipp; Ahlstrom, Logan S; Chapman, Matthew R; Sikkema, Andrew P; Skiba, Meredith A; Maloney, Finn P; Beinlich, Felix R M; Popović, Zoran; Baker, David; Khatib, Firas; Bardwell, James C A

    2016-09-16

    We show here that computer game players can build high-quality crystal structures. Introduction of a new feature into the computer game Foldit allows players to build and real-space refine structures into electron density maps. To assess the usefulness of this feature, we held a crystallographic model-building competition between trained crystallographers, undergraduate students, Foldit players and automatic model-building algorithms. After removal of disordered residues, a team of Foldit players achieved the most accurate structure. Analysing the target protein of the competition, YPL067C, uncovered a new family of histidine triad proteins apparently involved in the prevention of amyloid toxicity. From this study, we conclude that crystallographers can utilize crowdsourcing to interpret electron density information and to produce structure solutions of the highest quality.

  15. Determining crystal structures through crowdsourcing and coursework.

    PubMed

    Horowitz, Scott; Koepnick, Brian; Martin, Raoul; Tymieniecki, Agnes; Winburn, Amanda A; Cooper, Seth; Flatten, Jeff; Rogawski, David S; Koropatkin, Nicole M; Hailu, Tsinatkeab T; Jain, Neha; Koldewey, Philipp; Ahlstrom, Logan S; Chapman, Matthew R; Sikkema, Andrew P; Skiba, Meredith A; Maloney, Finn P; Beinlich, Felix R M; Popović, Zoran; Baker, David; Khatib, Firas; Bardwell, James C A

    2016-01-01

    We show here that computer game players can build high-quality crystal structures. Introduction of a new feature into the computer game Foldit allows players to build and real-space refine structures into electron density maps. To assess the usefulness of this feature, we held a crystallographic model-building competition between trained crystallographers, undergraduate students, Foldit players and automatic model-building algorithms. After removal of disordered residues, a team of Foldit players achieved the most accurate structure. Analysing the target protein of the competition, YPL067C, uncovered a new family of histidine triad proteins apparently involved in the prevention of amyloid toxicity. From this study, we conclude that crystallographers can utilize crowdsourcing to interpret electron density information and to produce structure solutions of the highest quality. PMID:27633552

  16. Determining crystal structures through crowdsourcing and coursework

    PubMed Central

    Horowitz, Scott; Koepnick, Brian; Martin, Raoul; Tymieniecki, Agnes; Winburn, Amanda A.; Cooper, Seth; Flatten, Jeff; Rogawski, David S.; Koropatkin, Nicole M.; Hailu, Tsinatkeab T.; Jain, Neha; Koldewey, Philipp; Ahlstrom, Logan S.; Chapman, Matthew R.; Sikkema, Andrew P.; Skiba, Meredith A.; Maloney, Finn P.; Beinlich, Felix R. M.; Caglar, Ahmet; Coral, Alan; Jensen, Alice Elizabeth; Lubow, Allen; Boitano, Amanda; Lisle, Amy Elizabeth; Maxwell, Andrew T.; Failer, Barb; Kaszubowski, Bartosz; Hrytsiv, Bohdan; Vincenzo, Brancaccio; de Melo Cruz, Breno Renan; McManus, Brian Joseph; Kestemont, Bruno; Vardeman, Carl; Comisky, Casey; Neilson, Catherine; Landers, Catherine R.; Ince, Christopher; Buske, Daniel Jon; Totonjian, Daniel; Copeland, David Marshall; Murray, David; Jagieła, Dawid; Janz, Dietmar; Wheeler, Douglas C.; Cali, Elie; Croze, Emmanuel; Rezae, Farah; Martin, Floyd Orville; Beecher, Gil; de Jong, Guido Alexander; Ykman, Guy; Feldmann, Harald; Chan, Hugo Paul Perez; Kovanecz, Istvan; Vasilchenko, Ivan; Connellan, James C.; Borman, Jami Lynne; Norrgard, Jane; Kanfer, Jebbie; Canfield, Jeffrey M.; Slone, Jesse David; Oh, Jimmy; Mitchell, Joanne; Bishop, John; Kroeger, John Douglas; Schinkler, Jonas; McLaughlin, Joseph; Brownlee, June M.; Bell, Justin; Fellbaum, Karl Willem; Harper, Kathleen; Abbey, Kirk J.; Isaksson, Lennart E.; Wei, Linda; Cummins, Lisa N.; Miller, Lori Anne; Bain, Lyn; Carpenter, Lynn; Desnouck, Maarten; Sharma, Manasa G.; Belcastro, Marcus; Szew, Martin; Szew, Martin; Britton, Matthew; Gaebel, Matthias; Power, Max; Cassidy, Michael; Pfützenreuter, Michael; Minett, Michele; Wesselingh, Michiel; Yi, Minjune; Cameron, Neil Haydn Tormey; Bolibruch, Nicholas I.; Benevides, Noah; Kathleen Kerr, Norah; Barlow, Nova; Crevits, Nykole Krystyne; Dunn, Paul; Roque, Paulo Sergio Silveira Belo Nascimento; Riber, Peter; Pikkanen, Petri; Shehzad, Raafay; Viosca, Randy; James Fraser, Robert; Leduc, Robert; Madala, Roman; Shnider, Scott; de Boisblanc, Sharon; Butkovich, Slava; Bliven, Spencer; Hettler, Stephen; Telehany, Stephen; Schwegmann, Steven A.; Parkes, Steven; Kleinfelter, Susan C.; Michael Holst, Sven; van der Laan, T. J. A.; Bausewein, Thomas; Simon, Vera; Pulley, Warwick; Hull, William; Kim, Annes Yukyung; Lawton, Alexis; Ruesch, Amanda; Sundar, Anjali; Lawrence, Anna-Lisa; Afrin, Antara; Maheshwer, Bhargavi; Turfe, Bilal; Huebner, Christian; Killeen, Courtney Elizabeth; Antebi-Lerrman, Dalia; Luan, Danny; Wolfe, Derek; Pham, Duc; Michewicz, Elaina; Hull, Elizabeth; Pardington, Emily; Galal, Galal Osama; Sun, Grace; Chen, Grace; Anderson, Halie E.; Chang, Jane; Hewlett, Jeffrey Thomas; Sterbenz, Jennifer; Lim, Jiho; Morof, Joshua; Lee, Junho; Inn, Juyoung Samuel; Hahm, Kaitlin; Roth, Kaitlin; Nair, Karun; Markin, Katherine; Schramm, Katie; Toni Eid, Kevin; Gam, Kristina; Murphy, Lisha; Yuan, Lucy; Kana, Lulia; Daboul, Lynn; Shammas, Mario Karam; Chason, Max; Sinan, Moaz; Andrew Tooley, Nicholas; Korakavi, Nisha; Comer, Patrick; Magur, Pragya; Savliwala, Quresh; Davison, Reid Michael; Sankaran, Roshun Rajiv; Lewe, Sam; Tamkus, Saule; Chen, Shirley; Harvey, Sho; Hwang, Sin Ye; Vatsia, Sohrab; Withrow, Stefan; Luther, Tahra K; Manett, Taylor; Johnson, Thomas James; Ryan Brash, Timothy; Kuhlman, Wyatt; Park, Yeonjung; Popović, Zoran; Baker, David; Khatib, Firas; Bardwell, James C. A.

    2016-01-01

    We show here that computer game players can build high-quality crystal structures. Introduction of a new feature into the computer game Foldit allows players to build and real-space refine structures into electron density maps. To assess the usefulness of this feature, we held a crystallographic model-building competition between trained crystallographers, undergraduate students, Foldit players and automatic model-building algorithms. After removal of disordered residues, a team of Foldit players achieved the most accurate structure. Analysing the target protein of the competition, YPL067C, uncovered a new family of histidine triad proteins apparently involved in the prevention of amyloid toxicity. From this study, we conclude that crystallographers can utilize crowdsourcing to interpret electron density information and to produce structure solutions of the highest quality. PMID:27633552

  17. Bulk crystal growth of scintillator materials for gamma ray detectors

    NASA Astrophysics Data System (ADS)

    Aggarwal, Mohan

    2008-10-01

    Within the past few years, it has been demonstrated that several new rare earth halide scintillation detector crystals such as cerium doped lanthanum bromide (LaBr3:Ce) have high output and improved energy deposit to light linearity and thus they can substantially enhance the performance of the next generation of gamma ray detectors. These detectors have a variety of applications in NASA hard x-ray and gamma ray missions, high energy physics, home land security and medical imaging applications. This cerium doped lanthanum bromide crystal has ˜1100% the light output of BGO, resulting in better energy resolution than conventional scintillators. This is equivalent to 60000 photons per MeV of deposited energy. This new series of scintillator materials promise to usher a breakthrough in the field, if sufficiently large and clear crystals of this material can be grown. These halides however are highly hygroscopic and hence pose some difficulty in growing crystals. Efforts are being made to grow this and other materials in this family of crystals and successful results have been achieved. An overview of the challenges encountered during the synthesis and melt crystal growth of these rare earth halide scintillators shall be presented.

  18. Analytical ultrasonics for structural materials

    NASA Technical Reports Server (NTRS)

    Kupperman, D. S.

    1986-01-01

    The application of ultrasonic velocity and attenuation measurements to characterize the microstructure of structural materials is discussed. Velocity measurements in cast stainless steel are correlated with microstructural variations ranging from equiaxed (elastically isotropic) to columnar (elastically anisotropic) grain structure. The effect of the anisotropic grain structure on the deviation of ultrasonic waves in cast stainless steel is also reported. Field-implementable techniques for distinguishing equiaxed from columnar grain structures in cast strainless steel structural members are presented. The application of ultrasonic velocity measurements to characterize structural ceramics in the green state is also discussed.

  19. Fire retardancy with structural materials

    NASA Technical Reports Server (NTRS)

    Gardner, R. E.

    1971-01-01

    Impregnating wood with chemicals to reduce or prevent combustion is discussed. Basic types of materials for fireproofing purposes and methods of applications are described. It is concluded that effective fireproofing materials have been developed and their application to wooden structures represents acceptable safety management procedures.

  20. Crystal structure of MboIIA methyltransferase.

    SciTech Connect

    Osipiuk, J.; Walsh, M. A.; Joachimiak, A.; Biosciences Division; Univ. of Gdansk; Medical Research Council France

    2003-09-15

    DNA methyltransferases (MTases) are sequence-specific enzymes which transfer a methyl group from S-adenosyl-L-methionine (AdoMet) to the amino group of either cytosine or adenine within a recognized DNA sequence. Methylation of a base in a specific DNA sequence protects DNA from nucleolytic cleavage by restriction enzymes recognizing the same DNA sequence. We have determined at 1.74 {angstrom} resolution the crystal structure of a {beta}-class DNA MTase MboIIA (M {center_dot} MboIIA) from the bacterium Moraxella bovis, the smallest DNA MTase determined to date. M {center_dot} MboIIA methylates the 3' adenine of the pentanucleotide sequence 5'-GAAGA-3'. The protein crystallizes with two molecules in the asymmetric unit which we propose to resemble the dimer when M {center_dot} MboIIA is not bound to DNA. The overall structure of the enzyme closely resembles that of M {center_dot} RsrI. However, the cofactor-binding pocket in M {center_dot} MboIIA forms a closed structure which is in contrast to the open-form structures of other known MTases.

  1. Optimal lattice-structured materials

    DOE PAGESBeta

    Messner, Mark C.

    2016-07-09

    This paper describes a method for optimizing the mesostructure of lattice-structured materials. These materials are periodic arrays of slender members resembling efficient, lightweight macroscale structures like bridges and frame buildings. Current additive manufacturing technologies can assemble lattice structures with length scales ranging from nanometers to millimeters. Previous work demonstrates that lattice materials have excellent stiffness- and strength-to-weight scaling, outperforming natural materials. However, there are currently no methods for producing optimal mesostructures that consider the full space of possible 3D lattice topologies. The inverse homogenization approach for optimizing the periodic structure of lattice materials requires a parameterized, homogenized material model describingmore » the response of an arbitrary structure. This work develops such a model, starting with a method for describing the long-wavelength, macroscale deformation of an arbitrary lattice. The work combines the homogenized model with a parameterized description of the total design space to generate a parameterized model. Finally, the work describes an optimization method capable of producing optimal mesostructures. Several examples demonstrate the optimization method. One of these examples produces an elastically isotropic, maximally stiff structure, here called the isotruss, that arguably outperforms the anisotropic octet truss topology.« less

  2. Thermally triggered solid-state single-crystal-to-single-crystal structural transformation accompanies property changes.

    PubMed

    Li, Quan-Quan; Ren, Chun-Yan; Huang, Yang-Yang; Li, Jian-Li; Liu, Ping; Liu, Bin; Liu, Yang; Wang, Yao-Yu

    2015-03-16

    The 1D complex [(CuL0.5H2O)⋅H2O]n (1) (H4L = 2,2'-bipyridine-3,3',6,6'-tetracarboxylic acid) undergoes an irreversible thermally triggered single-crystal-to-single-crystal (SCSC) transformation to produce the 3D anhydrous complex [CuL0.5]n (2). This SCSC structural transformation was confirmed by single-crystal X-ray diffraction analysis, thermogravimetric (TG) analysis, powder X-ray diffraction (PXRD) patterns, variable-temperature powder X-ray diffraction (VT-PXRD) patterns, and IR spectroscopy. Structural analyses reveal that in complex 2, though the initial 1D chain is still retained as in complex 1, accompanied with the Cu-bound H2O removed and new O(carboxyl)-Cu bond forming, the coordination geometries around the Cu(II) ions vary from a distorted trigonal bipyramid to a distorted square pyramid. With the drastic structural transition, significant property changes are observed. Magnetic analyses show prominent changes from antiferromagnetism to weak ferromagnetism due to the new formed Cu1-O-C-O-Cu4 bridge. The catalytic results demonstrate that, even though both solid-state materials present high catalytic activity for the synthesis of 2-imidazolines derivatives and can be reused, the activation temperature of complex 1 is higher than that of complex 2. In addition, a possible pathway for the SCSC structural transformations is proposed.

  3. Synthesis, structural and spectroscopic investigations of nanostructured samarium oxalate crystals.

    PubMed

    Vimal, G; Mani, Kamal P; Biju, P R; Joseph, Cyriac; Unnikrishnan, N V; Ittyachen, M A

    2014-03-25

    Nanostructured samarium oxalate crystals were prepared via microwave assisted co-precipitation method. The crystal structure and morphology of the sample were analyzed using X-ray powder diffraction, Scanning electron microscopy and Transmission electron microscopy. The presence of functional groups is ascertained by Fourier transform infrared spectroscopy. Samarium oxalate nanocrystals of average size 20 nm were aggregated together to form nano-plate structure in sub-microrange. Detailed spectroscopic investigation of the prepared phosphor material was carried out by Judd-Ofelt analysis based on the UV-Visible-NIR absorption spectra and photoluminescence emission spectra. The analysis reveals that the transition from energy level (4)G5/2 to (6)H7/2 of Sm(3+) ion has maximum branching ratio and the corresponding orange emission can be used for display applications.

  4. The crystal structure of ice under mesospheric conditions

    NASA Astrophysics Data System (ADS)

    Murray, Benjamin J.; Malkin, Tamsin L.; Salzmann, Christoph G.

    2015-05-01

    Ice clouds form in the summer high latitude mesopause region, which is the coldest part of the Earth's atmosphere. At these very low temperatures (<150 K) ice can exist in metastable forms, but the nature of these ices remains poorly understood. In this paper we show that ice which is grown at mesospherically relevant temperatures does not have a structure corresponding to the well-known hexagonal form or the metastable cubic form. Instead, the ice which forms under mesospheric conditions is a material in which cubic and hexagonal sequences of ice are randomly arranged to produce stacking disordered ice (ice Isd). The structure of this ice is in the trigonal crystal system, rather than the cubic or hexagonal systems, and is expected to produce crystals with aspect ratios consistent with lidar observations.

  5. Structure and Morphology of PEO-b-PLLA Diblock Copolymer Single Crystal

    NASA Astrophysics Data System (ADS)

    Li, Lingyu

    2005-03-01

    Poly (L-lactide) (PLLA) is an important biodegradable synthetic polymer of interest for medical applications such as controlled drug delivery, resorbable sutures, medical implants, and scaffolds for tissue engineering. Combining PLLA with Poly (ethylene oxide) (PEO) to form a block copolymer PEO-b-PLLA has attracted the interests of material scientists because modifications of physical and chemical properties lead to an accelerated biodegradability. Generally, the rate of degradation strongly depends on the solid state structure of the material therefore clear understanding of crystallization behavior of PEO-b-PLLA is important. Crystallization of PEO-b-PLLA primarily depends on crystallization temperature (Tc). Solution cast thin film crystallization method was used to obtain the PEO-b-PLLA single crystals. At temperatures above Tm of PEO and below that of PLLA, PLLA crystallizes and forms lozenge-shaped single crystal .When cooled to room temperature, PEO begins to crystallize and form fractal-like single crystal on the top of already formed PLLA crystals. However, at temperatures below Tm of PEO, only the fractal-like PEO single crystals were observed. Structure and morphology of this novel single crystal was explored using TEM and AFM.

  6. Monoolein lipid phases as incorporation and enrichment materials for membrane protein crystallization.

    SciTech Connect

    Wallace, E.; Dranow, D.; Laible, P. D.; Christensen, J.; Nollert, P.

    2011-01-01

    The crystallization of membrane proteins in amphiphile-rich materials such as lipidic cubic phases is an established methodology in many structural biology laboratories. The standard procedure employed with this methodology requires the generation of a highly viscous lipidic material by mixing lipid, for instance monoolein, with a solution of the detergent solubilized membrane protein. This preparation is often carried out with specialized mixing tools that allow handling of the highly viscous materials while minimizing dead volume to save precious membrane protein sample. The processes that occur during the initial mixing of the lipid with the membrane protein are not well understood. Here we show that the formation of the lipidic phases and the incorporation of the membrane protein into such materials can be separated experimentally. Specifically, we have investigated the effect of different initial monoolein-based lipid phase states on the crystallization behavior of the colored photosynthetic reaction center from Rhodobacter sphaeroides. We find that the detergent solubilized photosynthetic reaction center spontaneously inserts into and concentrates in the lipid matrix without any mixing, and that the initial lipid material phase state is irrelevant for productive crystallization. A substantial in-situ enrichment of the membrane protein to concentration levels that are otherwise unobtainable occurs in a thin layer on the surface of the lipidic material. These results have important practical applications and hence we suggest a simplified protocol for membrane protein crystallization within amphiphile rich materials, eliminating any specialized mixing tools to prepare crystallization experiments within lipidic cubic phases. Furthermore, by virtue of sampling a membrane protein concentration gradient within a single crystallization experiment, this crystallization technique is more robust and increases the efficiency of identifying productive crystallization

  7. Crystal Structure of the 30S Ribosomal Subunit from Thermus Thermophilus. Purification, Crystallization and Structure Determination

    SciTech Connect

    Clemons, William M.; Brodersen, Ditlev E.; McCutcheonn, John P.; May, Joanna L.C.; Carter, Andrew P.; Morgan-Warren, Robert J.; Wimberly, Brian T.; Ramakrishnan, Venki

    2009-10-07

    We describe the crystallization and structure determination of the 30 S ribosomal subunit from Thermus thermophilus. Previous reports of crystals that diffracted to 10 {angstrom} resolution were used as a starting point to improve the quality of the diffraction. Eventually, ideas such as the addition of substrates or factors to eliminate conformational heterogeneity proved less important than attention to detail in yielding crystals that diffracted beyond 3 {angstrom} resolution. Despite improvements in technology and methodology in the last decade, the structure determination of the 30 S subunit presented some very challenging technical problems because of the size of the asymmetric unit, crystal variability and sensitivity to radiation damage. Some steps that were useful for determination of the atomic structure were: the use of anomalous scattering from the LIII edges of osmium and lutetium to obtain the necessary phasing signal; the use of tunable, third-generation synchrotron sources to obtain data of reasonable quality at high resolution; collection of derivative data precisely about a mirror plane to preserve small anomalous differences between Bijvoet mates despite extensive radiation damage and multi-crystal scaling; the pre-screening of crystals to ensure quality, isomorphism and the efficient use of scarce third-generation synchrotron time; pre-incubation of crystals in cobalt hexaammine to ensure isomorphism with other derivatives; and finally, the placement of proteins whose structures had been previously solved in isolation, in conjunction with biochemical data on protein-RNA interactions, to map out the architecture of the 30 S subunit prior to the construction of a detailed atomic-resolution model.

  8. Synthesis, growth, structural, thermal and optical studies of pyrrolidinium-2-carboxylate-4-nitrophenol single crystals

    NASA Astrophysics Data System (ADS)

    Swarna Sowmya, N.; Sampathkrishnan, S.; Vidyalakshmi, Y.; Sudhahar, S.; Mohan Kumar, R.

    2015-06-01

    Organic nonlinear optical material, pyrrolidinium-2-carboxylate-4-nitrophenol (PCN) was synthesized and single crystals were grown by slow evaporation solution growth method. Single crystal X-ray diffraction analysis confirmed the structure and lattice parameters of PCN crystals. Infrared, Raman and NMR spectral analyses were used to elucidate the functional groups present in the compound. The thermal behavior of synthesized compound was studied by thermogravimetric and differential scanning calorimetry (TG-DSC) analyses. The photoluminescence property was studied by exciting the crystal at 360 nm. The relative second harmonic generation (SHG) efficiency of grown crystal was estimated by using Nd:YAG laser with fundamental wavelength of 1064 nm.

  9. Crystal structure prediction from first principles: The crystal structures of glycine

    NASA Astrophysics Data System (ADS)

    Lund, Albert M.; Pagola, Gabriel I.; Orendt, Anita M.; Ferraro, Marta B.; Facelli, Julio C.

    2015-04-01

    Here we present the results of our unbiased searches of glycine polymorphs obtained using the genetic algorithms search implemented in MGAC, modified genetic algorithm for crystals, coupled with the local optimization and energy evaluation provided by Quantum Espresso. We demonstrate that it is possible to predict the crystal structures of a biomedical molecule using solely first principles calculations. We were able to find all the ambient pressure stable glycine polymorphs, which are found in the same energetic ordering as observed experimentally and the agreement between the experimental and predicted structures is of such accuracy that the two are visually almost indistinguishable.

  10. Crystal Structure Prediction from First Principles: The Crystal Structures of Glycine

    PubMed Central

    Lund, Albert M.; Pagola, Gabriel I.; Orendt, Anita M.; Ferraro, Marta B.; Facelli, Julio C.

    2015-01-01

    Here we present the results of our unbiased searches of glycine polymorphs obtained using the Genetic Algorithms search implemented in Modified Genetic Algorithm for Crystals coupled with the local optimization and energy evaluation provided by Quantum Espresso. We demonstrate that it is possible to predict the crystal structures of a biomedical molecule using solely first principles calculations. We were able to find all the ambient pressure stable glycine polymorphs, which are found in the same energetic ordering as observed experimentally and the agreement between the experimental and predicted structures is of such accuracy that the two are visually almost indistinguishable. PMID:25843964

  11. Flowing crystals: nonequilibrium structure of foam.

    PubMed

    Garstecki, Piotr; Whitesides, George M

    2006-07-14

    Bubbles pushed through a quasi-two-dimensional channel self-organize into a variety of periodic lattices. The structures of these lattices correspond to local minima of the interfacial energy. The "flowing crystals" are long-lived metastable states, a small subset of possible local minima of confined quasi-two-dimensional foams [P. Garstecki and G. M. Whitesides, Phys. Rev. E 73, 031603 (2006)10.1103/PhysRevE.73.031603]. Experimental results suggest that the choice of the structures that we observe is dictated by the dynamic stability of the cyclic processes of their formation. Thus, the dynamic system that we report provides a unique example of nonequilibrium self-organization that results in structures that correspond to local minima of the relevant energy functional. PMID:16907453

  12. Crystal structure of plant photosystem I

    NASA Astrophysics Data System (ADS)

    Ben-Shem, Adam; Frolow, Felix; Nelson, Nathan

    2003-12-01

    Oxygenic photosynthesis is the principal producer of both oxygen and organic matter on Earth. The conversion of sunlight into chemical energy is driven by two multisubunit membrane protein complexes named photosystem I and II. We determined the crystal structure of the complete photosystem I (PSI) from a higher plant (Pisum sativum var. alaska) to 4.4Å resolution. Its intricate structure shows 12 core subunits, 4 different light-harvesting membrane proteins (LHCI) assembled in a half-moon shape on one side of the core, 45 transmembrane helices, 167 chlorophylls, 3 Fe-S clusters and 2 phylloquinones. About 20 chlorophylls are positioned in strategic locations in the cleft between LHCI and the core. This structure provides a framework for exploration not only of energy and electron transfer but also of the evolutionary forces that shaped the photosynthetic apparatus of terrestrial plants after the divergence of chloroplasts from marine cyanobacteria one billion years ago.

  13. Lead pyrovanadate single crystal as a new SRS material

    SciTech Connect

    Basiev, Tasoltan T; Voronko, Yu K; Maslov, Vladislav A; Sobol, A A; Shukshin, V E

    2011-02-28

    Lead pyrovanadate Pb{sub 2}V{sub 2}O{sub 7} single crystals of optical quality suitable for laser experiments are obtained. Vibrational modes are identified based on the analysis of the polarised Raman spectra of the single crystals. The main parameters (width at half maximum, peak and integral intensities) of the spectral lines most promising for SRS conversion in this material are estimated. These parameters are compared with the corresponding parameters of the most frequently used lines of known Raman materials: yttrium and gadolinium vanadates, potassium and lead tungstates, and lead molybdate. (active media)

  14. Crystal structure of a DNA catalyst.

    PubMed

    Ponce-Salvatierra, Almudena; Wawrzyniak-Turek, Katarzyna; Steuerwald, Ulrich; Höbartner, Claudia; Pena, Vladimir

    2016-01-14

    Catalysis in biology is restricted to RNA (ribozymes) and protein enzymes, but synthetic biomolecular catalysts can also be made of DNA (deoxyribozymes) or synthetic genetic polymers. In vitro selection from synthetic random DNA libraries identified DNA catalysts for various chemical reactions beyond RNA backbone cleavage. DNA-catalysed reactions include RNA and DNA ligation in various topologies, hydrolytic cleavage and photorepair of DNA, as well as reactions of peptides and small molecules. In spite of comprehensive biochemical studies of DNA catalysts for two decades, fundamental mechanistic understanding of their function is lacking in the absence of three-dimensional models at atomic resolution. Early attempts to solve the crystal structure of an RNA-cleaving deoxyribozyme resulted in a catalytically irrelevant nucleic acid fold. Here we report the crystal structure of the RNA-ligating deoxyribozyme 9DB1 (ref. 14) at 2.8 Å resolution. The structure captures the ligation reaction in the post-catalytic state, revealing a compact folding unit stabilized by numerous tertiary interactions, and an unanticipated organization of the catalytic centre. Structure-guided mutagenesis provided insights into the basis for regioselectivity of the ligation reaction and allowed remarkable manipulation of substrate recognition and reaction rate. Moreover, the structure highlights how the specific properties of deoxyribose are reflected in the backbone conformation of the DNA catalyst, in support of its intricate three-dimensional organization. The structural principles underlying the catalytic ability of DNA elucidate differences and similarities in DNA versus RNA catalysts, which is relevant for comprehending the privileged position of folded RNA in the prebiotic world and in current organisms. PMID:26735012

  15. Crystal structure of a DNA catalyst.

    PubMed

    Ponce-Salvatierra, Almudena; Wawrzyniak-Turek, Katarzyna; Steuerwald, Ulrich; Höbartner, Claudia; Pena, Vladimir

    2016-01-14

    Catalysis in biology is restricted to RNA (ribozymes) and protein enzymes, but synthetic biomolecular catalysts can also be made of DNA (deoxyribozymes) or synthetic genetic polymers. In vitro selection from synthetic random DNA libraries identified DNA catalysts for various chemical reactions beyond RNA backbone cleavage. DNA-catalysed reactions include RNA and DNA ligation in various topologies, hydrolytic cleavage and photorepair of DNA, as well as reactions of peptides and small molecules. In spite of comprehensive biochemical studies of DNA catalysts for two decades, fundamental mechanistic understanding of their function is lacking in the absence of three-dimensional models at atomic resolution. Early attempts to solve the crystal structure of an RNA-cleaving deoxyribozyme resulted in a catalytically irrelevant nucleic acid fold. Here we report the crystal structure of the RNA-ligating deoxyribozyme 9DB1 (ref. 14) at 2.8 Å resolution. The structure captures the ligation reaction in the post-catalytic state, revealing a compact folding unit stabilized by numerous tertiary interactions, and an unanticipated organization of the catalytic centre. Structure-guided mutagenesis provided insights into the basis for regioselectivity of the ligation reaction and allowed remarkable manipulation of substrate recognition and reaction rate. Moreover, the structure highlights how the specific properties of deoxyribose are reflected in the backbone conformation of the DNA catalyst, in support of its intricate three-dimensional organization. The structural principles underlying the catalytic ability of DNA elucidate differences and similarities in DNA versus RNA catalysts, which is relevant for comprehending the privileged position of folded RNA in the prebiotic world and in current organisms.

  16. Crystal structure of 2,2-dimethyl succinic acid.

    PubMed

    Ozcan, Yusuf; Osmanoğlu, Semsettin; Ide, Semra

    2003-08-01

    The title compound crystallizes triclinically in space group of P1. The C2-COOH and C3-COOH molecular groups are planar. The crystal structure is stabilized by the formation of intermolecular (O-HO) hydrogen bonds. PMID:12945684

  17. Crystal structure of yeast Sco1

    SciTech Connect

    Abajian, Carnie; Rosenzweig, Amy C.

    2010-03-05

    The Sco family of proteins are involved in the assembly of the dinuclear CuA site in cytochrome c oxidase (COX), the terminal enzyme in aerobic respiration. These proteins, which are found in both eukaryotes and prokaryotes, are characterized by a conserved CXXXC sequence motif that binds copper ions and that has also been proposed to perform a thiol:disulfide oxidoreductase function. The crystal structures of Saccharomyces cerevisiae apo Sco1 (apo-ySco1) and Sco1 in the presence of copper ions (Cu-ySco1) were determined to 1.8- and 2.3-{angstrom} resolutions, respectively. Yeast Sco1 exhibits a thioredoxin-like fold, similar to that observed for human Sco1 and a homolog from Bacillus subtilis. The Cu-ySco1 structure, obtained by soaking apo-ySco1 crystals in copper ions, reveals an unexpected copper-binding site involving Cys181 and Cys216, cysteine residues present in ySco1 but not in other homologs. The conserved CXXXC cysteines, Cys148 and Cys152, can undergo redox chemistry in the crystal. An essential histidine residue, His239, is located on a highly flexible loop, denoted the Sco loop, and can adopt positions proximal to both pairs of cysteines. Interactions between ySco1 and its partner proteins yeast Cox17 and yeast COX2 are likely to occur via complementary electrostatic surfaces. This high-resolution model of a eukaryotic Sco protein provides new insight into Sco copper binding and function.

  18. Crystal structure and stability of Tl2CO3 at high pressures.

    PubMed

    Grzechnik, A; Friese, K

    2010-03-01

    The crystal structure of dithallium carbonate, Tl(2)CO(3) (C2/m, Z = 4), was investigated at pressures of up to 7.4 GPa using single-crystal X-ray diffraction in a diamond anvil cell. It is stable to at least 5.82 GPa. All atoms except for one of the O atoms lie on crystallographic mirror planes. At higher pressures, the material undergoes a phase transition that destroys the single crystal. PMID:20203393

  19. Crystal Structure of Human DNA Methyltransferase 1.

    PubMed

    Zhang, Zhi-Min; Liu, Shuo; Lin, Krystal; Luo, Youfu; Perry, John Jefferson; Wang, Yinsheng; Song, Jikui

    2015-07-31

    DNMT1 (DNA methyltransferase 1) is responsible for propagating the DNA methylation patterns during DNA replication. DNMT1 contains, in addition to a C-terminal methyltransferase domain, a large N-terminal regulatory region that is composed of an RFTS (replication foci targeting sequence) domain, a CXXC zinc finger domain and a pair of BAH (bromo adjacent homology) domains. The regulatory domains of DNMT1 mediate a network of protein-protein and protein-DNA interactions to control the recruitment and enzymatic activity of DNMT1. Here we report the crystal structure of human DNMT1 with all the structural domains (hDNMT1, residues 351-1600) in complex with S-adenosyl-l-homocysteine at 2.62Å resolution. The RFTS domain directly associates with the methyltransferase domain, thereby inhibiting the substrate binding of hDNMT1. Through structural analysis, mutational, biochemical and enzymatic studies, we further identify that a linker sequence between the CXXC and BAH1 domains, aside from its role in the CXXC domain-mediated DNMT1 autoinhibition, serves as an important regulatory element in the RFTS domain-mediated autoinhibition. In comparison with the previously determined structure of mouse DNMT1, this study also reveals a number of distinct structural features that may underlie subtle functional diversity observed for the two orthologues. In addition, this structure provides a framework for understanding the functional consequence of disease-related hDNMT1 mutations.

  20. Crystallization of Stretched Polyimides: A Structure-Property Study

    NASA Technical Reports Server (NTRS)

    Hinkley, Jeffrey A.; Dezern, James F.

    2002-01-01

    A simple rotational isomeric state model was used to detect the degree to which polyimide repeat units might align to give an extended crystal. It was found experimentally that the hallmarks of stretch-crystallization were more likely to occur in materials whose molecules could readily give extended, aligned conformations. A proposed screening criterion was 84% accurate in selecting crystallizing molecules.

  1. The crystal structure of vyuntspakhite: A redetermination

    NASA Astrophysics Data System (ADS)

    Yakubovich, O. V.; Steele, I. M.

    2009-09-01

    The crystal structure of the mineral vyuntspakhite (Y, TR)6{Al2(OH)3[H1.48Si1.88O7][SiO4][SiO3(OH)]}2( a = 5.7551(11) Å, b = 14.752(3) Å, c = 15.906(4) Å, β = 96.046(4)°, sp. gr. P21/ n, Z = 2), which had been established earlier in the pseudo-unit cell, is redetermined by X-ray diffraction ( R = 0.040, T = 100 K). The redetermination of the structure shows that pronounced pseudotranslation along the axis c' = c/3 is associated with the fact that Y( TR) atoms are related by a 1/3 translation along the [001] direction. Most of the hydrogen atoms are located. The crystal-chemical function of hydrogen bonds is analyzed. In the unit cell of vyuntspakhite, the cationic layers consisting of edge-sharing (Y, TR) eight-vertex polyhedra alternate along the b axis with mixed anionic layers composed of isolated Si tetrahedra (orthotetrahedra), Si2O7 double-tetrahedra (diortho) groups, Al five-vertex polyhedra, and Al2O8 double-tetrahedra groups linked by shared vertices and through hydrogen bonding.

  2. Fine crystal structure of porous corundum ceramics

    NASA Astrophysics Data System (ADS)

    Grigoriev, M. V.; Kulkov, S. N.

    2011-05-01

    The microstructure of corundum ceramics based on powders with a varying grain size has been investigated. Both commercial alumina powders and those fabricated by denitration of aluminum salts in a high-frequency discharge plasma were used. An increase in the plasma-chemical Al2O3 powder content in the sample was found to change the pore structure of the corundum ceramics from a high-porosity ceramic skeleton with a well-developed system of channel-forming pores to ceramics with isolated pores. The change in the pore structure was observed for 50% porosity and caused an increase in the level of crystal lattice microdistortions. An increase in the sintering temperature from 1200 to 1650°C is shown to be responsible for a two-fold increase in the average crystallite size and for annealing of lattice defects along grain boundaries.

  3. Crystal structure of mammalian acid sphingomyelinase

    PubMed Central

    Gorelik, Alexei; Illes, Katalin; Heinz, Leonhard X.; Superti-Furga, Giulio; Nagar, Bhushan

    2016-01-01

    Acid sphingomyelinase (ASMase, ASM, SMPD1) converts sphingomyelin into ceramide, modulating membrane properties and signal transduction. Inactivating mutations in ASMase cause Niemann–Pick disease, and its inhibition is also beneficial in models of depression and cancer. To gain a better understanding of this critical therapeutic target, we determined crystal structures of mammalian ASMase in various conformations. The catalytic domain adopts a calcineurin-like fold with two zinc ions and a hydrophobic track leading to the active site. Strikingly, the membrane interacting saposin domain assumes either a closed globular conformation independent from the catalytic domain, or an open conformation, which establishes an interface with the catalytic domain essential for activity. Structural mapping of Niemann–Pick mutations reveals that most of them likely destabilize the protein's fold. This study sheds light on the molecular mechanism of ASMase function, and provides a platform for the rational development of ASMase inhibitors and therapeutic use of recombinant ASMase. PMID:27435900

  4. Crystal structure of mammalian acid sphingomyelinase.

    PubMed

    Gorelik, Alexei; Illes, Katalin; Heinz, Leonhard X; Superti-Furga, Giulio; Nagar, Bhushan

    2016-01-01

    Acid sphingomyelinase (ASMase, ASM, SMPD1) converts sphingomyelin into ceramide, modulating membrane properties and signal transduction. Inactivating mutations in ASMase cause Niemann-Pick disease, and its inhibition is also beneficial in models of depression and cancer. To gain a better understanding of this critical therapeutic target, we determined crystal structures of mammalian ASMase in various conformations. The catalytic domain adopts a calcineurin-like fold with two zinc ions and a hydrophobic track leading to the active site. Strikingly, the membrane interacting saposin domain assumes either a closed globular conformation independent from the catalytic domain, or an open conformation, which establishes an interface with the catalytic domain essential for activity. Structural mapping of Niemann-Pick mutations reveals that most of them likely destabilize the protein's fold. This study sheds light on the molecular mechanism of ASMase function, and provides a platform for the rational development of ASMase inhibitors and therapeutic use of recombinant ASMase. PMID:27435900

  5. The Crystal Structure of Human Argonaute2

    SciTech Connect

    Schirle, Nicole T.; MacRae, Ian J.

    2012-07-18

    Argonaute proteins form the functional core of the RNA-induced silencing complexes that mediate RNA silencing in eukaryotes. The 2.3 angstrom resolution crystal structure of human Argonaute2 (Ago2) reveals a bilobed molecule with a central cleft for binding guide and target RNAs. Nucleotides 2 to 6 of a heterogeneous mixture of guide RNAs are positioned in an A-form conformation for base pairing with target messenger RNAs. Between nucleotides 6 and 7, there is a kink that may function in microRNA target recognition or release of sliced RNA products. Tandem tryptophan-binding pockets in the PIWI domain define a likely interaction surface for recruitment of glycine-tryptophan-182 (GW182) or other tryptophan-rich cofactors. These results will enable structure-based approaches for harnessing the untapped therapeutic potential of RNA silencing in humans.

  6. Structure, thermodynamics, and crystallization of amorphous hafnia

    SciTech Connect

    Luo, Xuhui; Demkov, Alexander A.

    2015-09-28

    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{sub 2}. The crystallization temperature is estimated to be 421 K. The calculations suggest an explanation for the low thermal stability of amorphous hafnia.

  7. Crystal structure of human nicotinamide riboside kinase.

    PubMed

    Khan, Javed A; Xiang, Song; Tong, Liang

    2007-08-01

    Nicotinamide riboside kinase (NRK) has an important role in the biosynthesis of NAD(+) as well as the activation of tiazofurin and other NR analogs for anticancer therapy. NRK belongs to the deoxynucleoside kinase and nucleoside monophosphate (NMP) kinase superfamily, although the degree of sequence conservation is very low. We report here the crystal structures of human NRK1 in a binary complex with the reaction product nicotinamide mononucleotide (NMN) at 1.5 A resolution and in a ternary complex with ADP and tiazofurin at 2.7 A resolution. The active site is located in a groove between the central parallel beta sheet core and the LID and NMP-binding domains. The hydroxyl groups on the ribose of NR are recognized by Asp56 and Arg129, and Asp36 is the general base of the enzyme. Mutation of residues in the active site can abolish the catalytic activity of the enzyme, confirming the structural observations. PMID:17698003

  8. Crystal Structure of Human Nicotinamide Riboside Kinase

    SciTech Connect

    Khan,J.; Xiang, S.; Tong, L.

    2007-01-01

    Nicotinamide riboside kinase (NRK) has an important role in the biosynthesis of NAD{sup +} as well as the activation of tiazofurin and other NR analogs for anticancer therapy. NRK belongs to the deoxynucleoside kinase and nucleoside monophosphate (NMP) kinase superfamily, although the degree of sequence conservation is very low. We report here the crystal structures of human NRK1 in a binary complex with the reaction product nicotinamide mononucleotide (NMN) at 1.5 {angstrom} resolution and in a ternary complex with ADP and tiazofurin at 2.7 {angstrom} resolution. The active site is located in a groove between the central parallel {beta} sheet core and the LID and NMP-binding domains. The hydroxyl groups on the ribose of NR are recognized by Asp56 and Arg129, and Asp36 is the general base of the enzyme. Mutation of residues in the active site can abolish the catalytic activity of the enzyme, confirming the structural observations.

  9. Near Surface Structure of Organic Semiconductor Tetracene Single Crystal

    NASA Astrophysics Data System (ADS)

    Wakabayashi, Yusuke; Morisaki, Hazuki; Kimura, Tsuyoshi; Miwa, Kazumoto; Koretsune, Takashi; Takeya, Jun

    2014-03-01

    Electric conduction in organic crystals is highly anisotropic because of the anisotropic molecular orbitals. Crystal structure governs the transfer through the overlap integral among the highest occupied (or lowest unoccupied) molecular orbitals. In case of organic devices, the place where electrons conduct is the interface. Therefore, the surface structure of organic single crystals is relevant. Surface relaxation of the structure of rubrene single crystal was firstly observed by means of surface x-ray diffraction a few years ago. This time we performed similar measurement on tetracene single crystal, whose molecular shape has large similarity with rubrene while the crystal structure is very different. Tetracene single crystal was grown by the physical vapor transport method, and the surface x-ray diffraction experiments were performed at BL-3A and 4C of the Photon Factory, KEK, Japan. Obtained electron density profile shows a large structural deformation at the surface layer of tetracene.

  10. How evolutionary crystal structure prediction works--and why.

    PubMed

    Oganov, Artem R; Lyakhov, Andriy O; Valle, Mario

    2011-03-15

    Once the crystal structure of a chemical substance is known, many properties can be predicted reliably and routinely. Therefore if researchers could predict the crystal structure of a material before it is synthesized, they could significantly accelerate the discovery of new materials. In addition, the ability to predict crystal structures at arbitrary conditions of pressure and temperature is invaluable for the study of matter at extreme conditions, where experiments are difficult. Crystal structure prediction (CSP), the problem of finding the most stable arrangement of atoms given only the chemical composition, has long remained a major unsolved scientific problem. Two problems are entangled here: search, the efficient exploration of the multidimensional energy landscape, and ranking, the correct calculation of relative energies. For organic crystals, which contain a few molecules in the unit cell, search can be quite simple as long as a researcher does not need to include many possible isomers or conformations of the molecules; therefore ranking becomes the main challenge. For inorganic crystals, quantum mechanical methods often provide correct relative energies, making search the most critical problem. Recent developments provide useful practical methods for solving the search problem to a considerable extent. One can use simulated annealing, metadynamics, random sampling, basin hopping, minima hopping, and data mining. Genetic algorithms have been applied to crystals since 1995, but with limited success, which necessitated the development of a very different evolutionary algorithm. This Account reviews CSP using one of the major techniques, the hybrid evolutionary algorithm USPEX (Universal Structure Predictor: Evolutionary Xtallography). Using recent developments in the theory of energy landscapes, we unravel the reasons evolutionary techniques work for CSP and point out their limitations. We demonstrate that the energy landscapes of chemical systems have an

  11. Prediction of binary hard-sphere crystal structures.

    PubMed

    Filion, Laura; Dijkstra, Marjolein

    2009-04-01

    We present a method based on a combination of a genetic algorithm and Monte Carlo simulations to predict close-packed crystal structures in hard-core systems. We employ this method to predict the binary crystal structures in a mixture of large and small hard spheres with various stoichiometries and diameter ratios between 0.4 and 0.84. In addition to known binary hard-sphere crystal structures similar to NaCl and AlB2, we predict additional crystal structures with the symmetry of CrB, gammaCuTi, alphaIrV, HgBr2, AuTe2, Ag2Se, and various structures for which an atomic analog was not found. In order to determine the crystal structures at infinite pressures, we calculate the maximum packing density as a function of size ratio for the crystal structures predicted by our GA using a simulated annealing approach. PMID:19518387

  12. Magnetic and Crystal Structure of α-RuCl3

    NASA Astrophysics Data System (ADS)

    Sears, Jennifer

    The layered honeycomb material α-RuCl3 has been proposed as a candidate material to show significant bond-dependent Kitaev type interactions. This has prompted several recent studies of magnetism in this material that have found evidence for multiple magnetic transitions in the temperature range of 8-14 K. We will present elastic neutron scattering measurements collected using a co-aligned array of α-RuCl3 crystals, identifying zigzag magnetic order within the honeycomb planes with an ordering temperature of ~8 K. It has been reported that the ordering temperature depends on the c axis periodicity of the layered structure, with ordering temperatures of 8 and 14 K for three and two-layer periodicity respectively. While the in-plane magnetic order has been identified, it is clear that a complete understanding of magnetic ordering and interactions will depend on the three dimensional structure of the crystal. Evidence of a structural transition at ~150 K has been reported and questions remain about the structural details, in particular the stacking of the honeycomb layers. We will present x-ray diffraction measurements investigating the low and high temperature structures and stacking disorder in α-RuCl3. Finally, we will present inelastic neutron scattering measurements of magnetic excitations in this material. Work done in collaboration with K. W. Plumb (Johns Hopkins University), J. P. Clancy, Young-June Kim (University of Toronto), J. Britten (McMaster University), Yu-Sheng Chen (Argonne National Laboratory), Y. Qiu, Y. Zhao, D. Parshall, and J. W. Lynn (NCNR).

  13. Photoresponsive Cyanostilbene Bent-Core Liquid Crystals as New Materials with Light-Driven Modulated Polarization.

    PubMed

    Martínez-Abadía, Marta; Robles-Hernández, Beatriz; de la Fuente, María Rosario; Giménez, Raquel; Ros, Maria Blanca

    2016-08-01

    Two isomeric cyanostilbene photoswitchable bent-core mesogens with polar liquid crystal phases in which macroscopic polarization and luminescence can be light-modulated are introduced. Z/E isomerization or [2+2] cycloaddition photochemical processes occur depending on the chemical structure, which make the compounds very innovative multifunctional advanced materials.

  14. Crystal structure dependent thermal conductivity in two-dimensional phononic crystal nanostructures

    NASA Astrophysics Data System (ADS)

    Nakagawa, Junki; Kage, Yuta; Hori, Takuma; Shiomi, Junichiro; Nomura, Masahiro

    2015-07-01

    Thermal phonon transport in square- and triangular-lattice Si phononic crystal (PnC) nanostructures with a period of 300 nm was investigated by measuring the thermal conductivity using micrometer-scale time-domain thermoreflectance. The placement of circular nanoholes has a strong influence on thermal conductivity when the periodicity is within the range of the thermal phonon mean free path. A staggered hole structure, i.e., a triangular lattice, has lower thermal conductivity, where the difference in thermal conductivity depends on the porosity of the structure. The largest difference in conductivity of approximately 20% was observed at a porosity of around 30%. This crystal structure dependent thermal conductivity can be understood by considering the local heat flux disorder created by a staggered hole structure. Numerical simulation using the Monte Carlo technique was also employed and also showed the lower thermal conductivity for a triangular lattice structure. Besides gaining a deeper understanding of nanoscale thermal phonon transport, this information would be useful in the design of highly efficient thermoelectric materials created by nanopatterning.

  15. Acoustic wave velocities in two-dimensional composite structures based on acousto-optical crystals

    NASA Astrophysics Data System (ADS)

    Mal'neva, P. V.; Trushin, A. S.

    2015-04-01

    Sound velocities in two-dimensional composite structures based on isotropic and anisotropic acousto-optical crystals have been determined by numerical simulations. The isotropic materials are represented by fused quartz (SiO2) and flint glass, while anisotropic materials include tetragonal crystals of paratellurite (TeO2) and rutile (TiO2) and a trigonal crystal of tellurium (Te). It is established that the acoustic anisotropy of periodic composite structures strongly depends on both the chemical composition and geometric parameters of components.

  16. Single-Crystal Elasticity of Earth Materials: An Appraisal

    NASA Astrophysics Data System (ADS)

    Duffy, T. S.

    2015-12-01

    The elastic properties of minerals are of central importance for interpreting seismic data for the Earth's crust, mantle, and core. Mineral elasticity data also have more general applications towards understanding equations of state, phase equilibria, interatomic forces, material strength, and phase transitions. The singe-crystal elastic properties are the most generally useful as they provide complete information on the anisotropy of elastic moduli (e.g. Poisson's ratio, Young's modulus), sound velocities, and compressibility. Measurement of the full set of single-crystal elastic properties remains challenging especially for lower symmetry crystals. In this talk, I present an overview of our current understanding of single-crystal elasticity based on a newly constructed database of single-crystal elastic properties. At ambient conditions the full elastic tensor of about 150 minerals have now been measured, along with about another 60 related compounds that are not formally minerals. About two-thirds of the measured minerals are oxides or silicates. A limitation of the existing database is that only about 10% of the measurements are on crystals of monoclinic or triclinic symmetry, while these two systems account for about 40% of known minerals. Additionally, only a smaller subset of minerals have been examined at high pressure or temperature conditions. Several applications of the database will be presented emphasizing trends in elastic anisotropy. The pyroxenes will be used as an illustrative example.

  17. Crystal structures of five 6-mercaptopurine derivatives.

    PubMed

    Gomes, Lígia R; Low, John Nicolson; Magalhães E Silva, Diogo; Cagide, Fernando; Borges, Fernanda

    2016-03-01

    The crystal structures of five 6-mercaptopurine derivatives, viz. 2-[(9-acetyl-9H-purin-6-yl)sulfan-yl]-1-(3-meth-oxy-phen-yl)ethan-1-one (1), C16H14N4O3S, 2-[(9-acetyl-9H-purin-6-yl)sulfan-yl]-1-(4-meth-oxy-phen-yl)ethan-1-one (2), C16H14N4O3S, 2-[(9-acetyl-9H-purin-6-yl)sulfan-yl]-1-(4-chloro-phen-yl)ethan-1-one (3), C15H11ClN4O2S, 2-[(9-acetyl-9H-purin-6-yl)sulfan-yl]-1-(4-bromo-phen-yl)ethan-1-one (4), C15H11BrN4O2S, and 1-(3-meth-oxy-phen-yl)-2-[(9H-purin-6-yl)sulfan-yl]ethan-1-one (5), C14H12N4O2S. Compounds (2), (3) and (4) are isomorphous and accordingly their mol-ecular and supra-molecular structures are similar. An analysis of the dihedral angles between the purine and exocyclic phenyl rings show that the mol-ecules of (1) and (5) are essentially planar but that in the case of the three isomorphous compounds (2), (3) and (4), these rings are twisted by a dihedral angle of approximately 38°. With the exception of (1) all mol-ecules are linked by weak C-H⋯O hydrogen bonds in their crystals. There is π-π stacking in all compounds. A Cambridge Structural Database search revealed the existence of 11 deposited compounds containing the 1-phenyl-2-sulfanyl-ethanone scaffold; of these, only eight have a cyclic ring as substituent, the majority of these being heterocycles. PMID:27006794

  18. Crystal structure of strontium dinickel iron orthophosphate

    PubMed Central

    Ouaatta, Said; Assani, Abderrazzak; Saadi, Mohamed; El Ammari, Lahcen

    2015-01-01

    The title compound, SrNi2Fe(PO4)3, synthesized by solid-state reaction, crystallizes in an ordered variant of the α-CrPO4 structure. In the asymmetric unit, two O atoms are in general positions, whereas all others atoms are in special positions of the space group Imma: the Sr cation and one P atom occupy the Wyckoff position 4e (mm2), Fe is on 4b (2/m), Ni and the other P atom are on 8g (2), one O atom is on 8h (m) and the other on 8i (m). The three-dimensional framework of the crystal structure is built up by [PO4] tetra­hedra, [FeO6] octa­hedra and [Ni2O10] dimers of edge-sharing octa­hedra, linked through common corners or edges. This structure comprises two types of layers stacked alternately along the [100] direction. The first layer is formed by edge-sharing octa­hedra ([Ni2O10] dimer) linked to [PO4] tetra­hedra via common edges while the second layer is built up from a strontium row followed by infinite chains of alternating [PO4] tetra­hedra and FeO6 octa­hedra sharing apices. The layers are held together through vertices of [PO4] tetra­hedra and [FeO6] octa­hedra, leading to the appearance of two types of tunnels parallel to the a- and b-axis directions in which the Sr cations are located. Each Sr cation is surrounded by eight O atoms. PMID:26594419

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

    NASA Astrophysics Data System (ADS)

    Sarveshwara, H. P.; Raghavendra, S.; A, Jayarama; Menezes, Anthoni Praveen; Dharmaprakash, S. M.

    2015-06-01

    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 P21/c. The Z-scan study revealed that the optical limiting property exhibited by the DMTP molecule is based on the reverse saturable absorption phenomena.

  20. Crystal structure of laser-induced subsurface modifications in Si

    DOE PAGESBeta

    Verburg, P. C.; Smillie, L. A.; Römer, G. R. B. E.; Haberl, B.; Bradby, J. E.; Williams, J. S.; Huis in ’t Veld, A. J.

    2015-06-04

    Laser-induced subsurface modification of dielectric materials is a well-known technology. Applications include the production of optical components and selective etching. In addition to dielectric materials, the subsurface modification technology can be applied to silicon, by employing near to mid-infrared radiation. An application of subsurface modifications in silicon is laser-induced subsurface separation, which is a method to separate wafers into individual dies. Other applications for which proofs of concept exist are the formation of waveguides and resistivity tuning. However, limited knowledge is available about the crystal structure of subsurface modifications in silicon. In this paper, we investigate the geometry and crystalmore » structure of laser-induced subsurface modifications in monocrystalline silicon wafers. Finally, in addition to the generation of lattice defects, we found that transformations to amorphous silicon and Si-iii/Si-xii occur as a result of the laser irradiation.« less

  1. Crystal Structures of Respiratory Pathogen Neuraminidases

    SciTech Connect

    Hsiao, Y.; Parker, D; Ratner, A; Prince, A; Tong, L

    2009-01-01

    Currently there is pressing need to develop novel therapeutic agents for the treatment of infections by the human respiratory pathogens Pseudomonas aeruginosa and Streptococcus pneumoniae. The neuraminidases of these pathogens are important for host colonization in animal models of infection and are attractive targets for drug discovery. To aid in the development of inhibitors against these neuraminidases, we have determined the crystal structures of the P. aeruginosa enzyme NanPs and S. pneumoniae enzyme NanA at 1.6 and 1.7 {angstrom} resolution, respectively. In situ proteolysis with trypsin was essential for the crystallization of our recombinant NanA. The active site regions of the two enzymes are strikingly different. NanA contains a deep pocket that is similar to that in canonical neuraminidases, while the NanPs active site is much more open. The comparative studies suggest that NanPs may not be a classical neuraminidase, and may have distinct natural substrates and physiological functions. This work represents an important step in the development of drugs to prevent respiratory tract colonization by these two pathogens.

  2. Crystal structures of the human adiponectin receptors.

    PubMed

    Tanabe, Hiroaki; Fujii, Yoshifumi; Okada-Iwabu, Miki; Iwabu, Masato; Nakamura, Yoshihiro; Hosaka, Toshiaki; Motoyama, Kanna; Ikeda, Mariko; Wakiyama, Motoaki; Terada, Takaho; Ohsawa, Noboru; Hato, Masakatsu; Ogasawara, Satoshi; Hino, Tomoya; Murata, Takeshi; Iwata, So; Hirata, Kunio; Kawano, Yoshiaki; Yamamoto, Masaki; Kimura-Someya, Tomomi; Shirouzu, Mikako; Yamauchi, Toshimasa; Kadowaki, Takashi; Yokoyama, Shigeyuki

    2015-04-16

    Adiponectin stimulation of its receptors, AdipoR1 and AdipoR2, increases the activities of 5' AMP-activated protein kinase (AMPK) and peroxisome proliferator-activated receptor (PPAR), respectively, thereby contributing to healthy longevity as key anti-diabetic molecules. AdipoR1 and AdipoR2 were predicted to contain seven transmembrane helices with the opposite topology to G-protein-coupled receptors. Here we report the crystal structures of human AdipoR1 and AdipoR2 at 2.9 and 2.4 Å resolution, respectively, which represent a novel class of receptor structure. The seven-transmembrane helices, conformationally distinct from those of G-protein-coupled receptors, enclose a large cavity where three conserved histidine residues coordinate a zinc ion. The zinc-binding structure may have a role in the adiponectin-stimulated AMPK phosphorylation and UCP2 upregulation. Adiponectin may broadly interact with the extracellular face, rather than the carboxy-terminal tail, of the receptors. The present information will facilitate the understanding of novel structure-function relationships and the development and optimization of AdipoR agonists for the treatment of obesity-related diseases, such as type 2 diabetes. PMID:25855295

  3. The crystal structure Escherichia coli Spy.

    PubMed

    Kwon, Eunju; Kim, Dong Young; Gross, Carol A; Gross, John D; Kim, Kyeong Kyu

    2010-11-01

    Escherichia coli spheroplast protein y (EcSpy) is a small periplasmic protein that is homologous with CpxP, an inhibitor of the extracytoplasmic stress response. Stress conditions such as spheroplast formation induce the expression of Spy via the Cpx or the Bae two-component systems in E. coli, though the function of Spy is unknown. Here, we report the crystal structure of EcSpy, which reveals a long kinked hairpin-like structure of four α-helices that form an antiparallel dimer. The dimer contains a curved oval shape with a highly positively charged concave surface that may function as a ligand binding site. Sequence analysis reveals that Spy is highly conserved over the Enterobacteriaceae family. Notably, three conserved regions that contain identical residues and two LTxxQ motifs are placed at the horizontal end of the dimer structure, stabilizing the overall fold. CpxP also contains the conserved sequence motifs and has a predicted secondary structure similar to Spy, suggesting that Spy and CpxP likely share the same fold.

  4. Composite structural materials. [aircraft applications

    NASA Technical Reports Server (NTRS)

    Ansell, G. S.; Loewy, R. G.; Wiberley, S. E.

    1981-01-01

    The development of composite materials for aircraft applications is addressed with specific consideration of physical properties, structural concepts and analysis, manufacturing, reliability, and life prediction. The design and flight testing of composite ultralight gliders is documented. Advances in computer aided design and methods for nondestructive testing are also discussed.

  5. Design and functionality of colloidal-crystal-templated materials--chemical applications of inverse opals.

    PubMed

    Stein, Andreas; Wilson, Benjamin E; Rudisill, Stephen G

    2013-04-01

    Templating with colloidal crystals composed of monodisperse spheres is a convenient chemical method to obtain porous materials with well-ordered periodicity and interconnected pore systems. The three-dimensionally ordered macroporous (3DOM) products or inverse opals are of interest for numerous applications, both for the optical properties related to structural color of these photonic crystal materials and because of their bicontinuous nanostructure, i.e., a continuous nanostructured skeleton with large interfacial area and a three-dimensionally interconnected pore system with low tortuosity. This review outlines various synthetic methods used to control the morphology of 3DOM materials with different compositions. It highlights aspects of the choice of colloidal particles, assembly of the colloidal crystal template, infiltration and processing, template removal, and other necessary modifications to enhance the functionality of the materials. It also considers syntheses within the confinement of 3DOM materials and summarizes characterization methods that are particularly useful in the analysis of 3DOM materials. The review then discusses chemical applications of 3DOM materials, namely sorption and controlled release, optical and electrochemical sensors, solar cells, lithium ion batteries, supercapacitors, fuel cells, and environmental and chemical fuel catalysis. A focus is on structural features and materials properties that enable these applications. PMID:23079696

  6. Design and functionality of colloidal-crystal-templated materials--chemical applications of inverse opals.

    PubMed

    Stein, Andreas; Wilson, Benjamin E; Rudisill, Stephen G

    2013-04-01

    Templating with colloidal crystals composed of monodisperse spheres is a convenient chemical method to obtain porous materials with well-ordered periodicity and interconnected pore systems. The three-dimensionally ordered macroporous (3DOM) products or inverse opals are of interest for numerous applications, both for the optical properties related to structural color of these photonic crystal materials and because of their bicontinuous nanostructure, i.e., a continuous nanostructured skeleton with large interfacial area and a three-dimensionally interconnected pore system with low tortuosity. This review outlines various synthetic methods used to control the morphology of 3DOM materials with different compositions. It highlights aspects of the choice of colloidal particles, assembly of the colloidal crystal template, infiltration and processing, template removal, and other necessary modifications to enhance the functionality of the materials. It also considers syntheses within the confinement of 3DOM materials and summarizes characterization methods that are particularly useful in the analysis of 3DOM materials. The review then discusses chemical applications of 3DOM materials, namely sorption and controlled release, optical and electrochemical sensors, solar cells, lithium ion batteries, supercapacitors, fuel cells, and environmental and chemical fuel catalysis. A focus is on structural features and materials properties that enable these applications.

  7. Invited review liquid crystal models of biological materials and silk spinning.

    PubMed

    Rey, Alejandro D; Herrera-Valencia, Edtson E

    2012-06-01

    A review of thermodynamic, materials science, and rheological liquid crystal models is presented and applied to a wide range of biological liquid crystals, including helicoidal plywoods, biopolymer solutions, and in vivo liquid crystals. The distinguishing characteristics of liquid crystals (self-assembly, packing, defects, functionalities, processability) are discussed in relation to biological materials and the strong correspondence between different synthetic and biological materials is established. Biological polymer processing based on liquid crystalline precursors includes viscoelastic flow to form and shape fibers. Viscoelastic models for nematic and chiral nematics are reviewed and discussed in terms of key parameters that facilitate understanding and quantitative information from optical textures and rheometers. It is shown that viscoelastic modeling the silk spinning process using liquid crystal theories sheds light on textural transitions in the duct of spiders and silk worms as well as on tactoidal drops and interfacial structures. The range and consistency of the predictions demonstrates that the use of mesoscopic liquid crystal models is another tool to develop the science and biomimetic applications of mesogenic biological soft matter.

  8. Invited review liquid crystal models of biological materials and silk spinning.

    PubMed

    Rey, Alejandro D; Herrera-Valencia, Edtson E

    2012-06-01

    A review of thermodynamic, materials science, and rheological liquid crystal models is presented and applied to a wide range of biological liquid crystals, including helicoidal plywoods, biopolymer solutions, and in vivo liquid crystals. The distinguishing characteristics of liquid crystals (self-assembly, packing, defects, functionalities, processability) are discussed in relation to biological materials and the strong correspondence between different synthetic and biological materials is established. Biological polymer processing based on liquid crystalline precursors includes viscoelastic flow to form and shape fibers. Viscoelastic models for nematic and chiral nematics are reviewed and discussed in terms of key parameters that facilitate understanding and quantitative information from optical textures and rheometers. It is shown that viscoelastic modeling the silk spinning process using liquid crystal theories sheds light on textural transitions in the duct of spiders and silk worms as well as on tactoidal drops and interfacial structures. The range and consistency of the predictions demonstrates that the use of mesoscopic liquid crystal models is another tool to develop the science and biomimetic applications of mesogenic biological soft matter. PMID:21994072

  9. Crystal Structure of the VS ribozyme

    PubMed Central

    Suslov, Nikolai B.; DasGupta, Saurja; Huang, Hao; Fuller, James R.; Lilley, David M.J.; Rice, Phoebe A.; Piccirilli, Joseph A.

    2015-01-01

    Varkud Satellite (VS) ribozyme mediates rolling circle replication of a plasmid found in the Neurospora mitochondria. We report crystal structures of this ribozyme at 3.1Å resolution, revealing an intertwined dimer formed by an exchange of substrate helices. Within each protomer, an arrangement of three-way helical junctions organizes seven helices into a global fold that creates a docking site for the substrate helix of the other protomer, resulting in the formation of two active sites in trans. This mode of RNA-RNA association resembles the process of domain swapping in proteins and has implications for RNA regulation and evolution. Within each active site, adenine and guanine nucleobases abut the scissile phosphate, poised to serve direct roles in catalysis. Similarities to the active sites of the hairpin and hammerhead ribozymes highlight the functional significance of active site features, underscore the ability of RNA to access functional architectures from distant regions of sequence space, and suggest convergent evolution. PMID:26414446

  10. Exploring structural phase transitions of ion crystals

    PubMed Central

    Yan, L. L.; Wan, W.; Chen, L.; Zhou, F.; Gong, S. J.; Tong, X.; Feng, M.

    2016-01-01

    Phase transitions have been a research focus in many-body physics over past decades. Cold ions, under strong Coulomb repulsion, provide a repealing paradigm of exploring phase transitions in stable confinement by electromagnetic field. We demonstrate various conformations of up to sixteen laser-cooled 40Ca+ ion crystals in a home-built surface-electrode trap, where besides the usually mentioned structural phase transition from the linear to the zigzag, two additional phase transitions to more complicated two-dimensional configurations are identified. The experimental observation agrees well with the numerical simulation. Heating due to micromotion of the ions is analysed by comparison of the numerical simulation with the experimental observation. Our investigation implies very rich and complicated many-body behaviour in the trapped-ion systems and provides effective mechanism for further exploring quantum phase transitions and quantum information processing with ultracold trapped ions. PMID:26865229

  11. Crystal structure of a snake venom cardiotoxin

    SciTech Connect

    Rees, B.; Samama, J.P.; Thierry, J.C.; Gilibert, M.; Fischer, J.; Schweitz, H.; Lazdunski, M.; Moras, D.

    1987-05-01

    Cardiotoxin V/sup II/4 from Naja mossambica crystallizes in space group P6/sub 1/ (a = b = 73.9 A; c = 59.0 A) with two molecules of toxin (molecular mass = 6715 Da) in the asymmetric unit. The structure was solved by using a combination of multiple isomorphous replacement and density modification methods. Model building and least-squares refinement led to an agreement factor of 27% for a data set to 3-A resolution prior to any inclusion of solvent molecules. The topology of the molecule is similar to that found in short and long snake neurotoxins, which block the nicotinic acetylcholine receptor. Major differences occur in the conformation of the central loop, resulting in a change in the concavity of the molecule. Hydrophobic residues are clustered in two distinct areas. The existence of stable dimeric entities in the crystalline state, with the formation of a six-stranded antiparallel ..beta.. sheet, may be functionally relevant.

  12. High temperature structural insulating material

    DOEpatents

    Chen, W.Y.

    1984-07-27

    A high temperature structural insulating material useful as a liner for cylinders of high temperature engines through the favorable combination of high service temperature (above about 800/sup 0/C), low thermal conductivity (below about 0.2 W/m/sup 0/C), and high compressive strength (above about 250 psi). The insulating material is produced by selecting hollow ceramic beads with a softening temperature above about 800/sup 0/C, a diameter within the range of 20-200 ..mu..m, and a wall thickness in the range of about 2 to 4 ..mu..m; compacting the beads and a compatible silicate binder composition under pressure and sintering conditions to provide the desired structural form with the structure having a closed-cell, compact array of bonded beads.

  13. High temperature structural insulating material

    DOEpatents

    Chen, Wayne Y.

    1987-01-01

    A high temperature structural insulating material useful as a liner for cylinders of high temperature engines through the favorable combination of high service temperature (above about 800.degree. C.), low thermal conductivity (below about 0.2 W/m.degree. C.), and high compressive strength (above about 250 psi). The insulating material is produced by selecting hollow ceramic beads with a softening temperature above about 800.degree. C., a diameter within the range of 20-200 .mu.m, and a wall thickness in the range of about 2-4 .mu.m; compacting the beads and a compatible silicate binder composition under pressure and sintering conditions to provide the desired structural form with the structure having a closed-cell, compact array of bonded beads.

  14. High temperature structural insulating material

    DOEpatents

    Chen, Wayne Y.

    1987-01-06

    A high temperature structural insulating material useful as a liner for cylinders of high temperature engines through the favorable combination of high service temperature (above about 800.degree. C.), low thermal conductivity (below about 0.2 W/m.degree. C.), and high compressive strength (above about 250 psi). The insulating material is produced by selecting hollow ceramic beads with a softening temperature above about 800.degree. C., a diameter within the range of 20-200 .mu.m, and a wall thickness in the range of about 2-4 .mu.m; compacting the beads and a compatible silicate binder composition under pressure and sintering conditions to provide the desired structural form with the structure having a closed-cell, compact array of bonded beads.

  15. Crystal morphology variation in inkjet-printed organic materials

    NASA Astrophysics Data System (ADS)

    Ihnen, Andrew C.; Petrock, Anne M.; Chou, Tsengming; Samuels, Phillip J.; Fuchs, Brian E.; Lee, Woo Y.

    2011-11-01

    The recent commercialization of piezoelectric-based drop-on-demand inkjet printers provides an additive processing platform for producing and micropatterning organic crystal structures. We report an inkjet printing approach where macro- and nano-scale energetic composites composed of cyclotrimethylenetrinitramine (RDX) crystals dispersed in a cellulose acetate butyrate (CAB) matrix are produced by direct phase transformation from organic solvent-based all-liquid inks. The characterization of printed composites illustrates distinct morphological changes dependent on ink deposition parameters. When 10 pL ink droplets rapidly formed a liquid pool, a coffee ring structure containing dendritic RDX crystals was produced. By increasing the substrate temperature, and consequently the evaporation rate of the pooled ink, the coffee ring structure was mitigated and shorter dendrites from up to ∼1 to 0.2 mm with closer arm spacing from ∼15 to 1 μm were produced. When the nucleation and growth of RDX and CAB were confined within the evaporating droplets, a granular structure containing nanoscale RDX crystals was produced. The results suggest that evaporation rate and microfluidic droplet confinement can effectively be used to tailor the morphology of inkjet-printed energetic composites.

  16. Crystal Structure of Amylomaltase from Corynebacterium glutamicum.

    PubMed

    Joo, Seongjoon; Kim, Sangwoo; Seo, Hogyun; Kim, Kyung-Jin

    2016-07-20

    Amylomaltase is an essential enzyme in maltose utilization and maltodextrin metabolism, and it has been industrially used for the production of cyclodextrin and modification of starch. We determined the crystal structure of amylomaltase from Corynebacterium glutamicum (CgAM) at a resolution of 1.7 Å. Although CgAM forms a dimer without NaCl, it exists as a monomer in physiological concentration of NaCl. CgAM is composed of N- and C-terminal domains, which can be further divided into two and four subdomains, respectively. It exhibits a unique structural feature at the functionally unknown N-domain and also shows two striking differences at the C-domain compared to other amylomaltases. These differences at extended edge of the substrate-binding site might affect substrate specificity for large cyclodextrin formation. The bis-tris methane and sulfate molecules bound at the substrate-binding site of our current structure mimic the binding of the hydroxyl groups of glucose bound at subsites -1 and -2, respectively. PMID:27366969

  17. Some Lower Valence Vanadium Fluorides: Their Crystal Distortions, Domain Structures, Modulated Structures, Ferrimagnetism, and Composition Dependence.

    ERIC Educational Resources Information Center

    Hong, Y. S.; And Others

    1980-01-01

    Describes some contemporary concepts unique to the structure of advanced solids, i.e., their crystal distortions, domain structures, modulated structures, ferrimagnetism, and composition dependence. (Author/CS)

  18. Low Temperature Crystal Structure and Magnetic Properties of RAl2

    SciTech Connect

    Pathak, Arjun K.; Paudyal, Durga; Gschneidner, Karl A.; Pecharsky, Vitalij K.

    2014-01-08

    Low temperature crystal structure and magnetic properties of RAl2 (R = Pr and Nd) have been studied using temperature dependent powder x-ray diffraction, magnetization, and heat capacity measurements. Unlike PrAl2, NdAl2 retains cubic MgCu2-type structure from room temperature down to 5 K, which is also confirmed from first principles electronic structure calculations. The magnetization measurements show both PrAl2 and NdAl2 order ferromagnetically at TC = 32 K and 77 K, respectively. However, the magnetization measurements show the former is a hard ferromagnet compared to the latter which is a soft ferromagnetic material. The magnetic entropy change obtained from heat capacity measurements at ΔH = 30 kOe for PrAl2 and NdAl2 are 3.15 J mol-1 K-1 and 1.18 J mol-1 K-1, respectively.

  19. Revisiting the blind tests in crystal structure prediction: accurate energy ranking of molecular crystals.

    PubMed

    Asmadi, Aldi; Neumann, Marcus A; Kendrick, John; Girard, Pascale; Perrin, Marc-Antoine; Leusen, Frank J J

    2009-12-24

    In the 2007 blind test of crystal structure prediction hosted by the Cambridge Crystallographic Data Centre (CCDC), a hybrid DFT/MM method correctly ranked each of the four experimental structures as having the lowest lattice energy of all the crystal structures predicted for each molecule. The work presented here further validates this hybrid method by optimizing the crystal structures (experimental and submitted) of the first three CCDC blind tests held in 1999, 2001, and 2004. Except for the crystal structures of compound IX, all structures were reminimized and ranked according to their lattice energies. The hybrid method computes the lattice energy of a crystal structure as the sum of the DFT total energy and a van der Waals (dispersion) energy correction. Considering all four blind tests, the crystal structure with the lowest lattice energy corresponds to the experimentally observed structure for 12 out of 14 molecules. Moreover, good geometrical agreement is observed between the structures determined by the hybrid method and those measured experimentally. In comparison with the correct submissions made by the blind test participants, all hybrid optimized crystal structures (apart from compound II) have the smallest calculated root mean squared deviations from the experimentally observed structures. It is predicted that a new polymorph of compound V exists under pressure.

  20. Revisiting the blind tests in crystal structure prediction: accurate energy ranking of molecular crystals.

    PubMed

    Asmadi, Aldi; Neumann, Marcus A; Kendrick, John; Girard, Pascale; Perrin, Marc-Antoine; Leusen, Frank J J

    2009-12-24

    In the 2007 blind test of crystal structure prediction hosted by the Cambridge Crystallographic Data Centre (CCDC), a hybrid DFT/MM method correctly ranked each of the four experimental structures as having the lowest lattice energy of all the crystal structures predicted for each molecule. The work presented here further validates this hybrid method by optimizing the crystal structures (experimental and submitted) of the first three CCDC blind tests held in 1999, 2001, and 2004. Except for the crystal structures of compound IX, all structures were reminimized and ranked according to their lattice energies. The hybrid method computes the lattice energy of a crystal structure as the sum of the DFT total energy and a van der Waals (dispersion) energy correction. Considering all four blind tests, the crystal structure with the lowest lattice energy corresponds to the experimentally observed structure for 12 out of 14 molecules. Moreover, good geometrical agreement is observed between the structures determined by the hybrid method and those measured experimentally. In comparison with the correct submissions made by the blind test participants, all hybrid optimized crystal structures (apart from compound II) have the smallest calculated root mean squared deviations from the experimentally observed structures. It is predicted that a new polymorph of compound V exists under pressure. PMID:19950907

  1. Biomolecular crystals for material applications and a mechanistic study of an iron oxide nanoparticle synthesis

    NASA Astrophysics Data System (ADS)

    Falkner, Joshua Charles

    The three projects within this work address the difficulties of controlling biomolecular crystal formats (i.e. size and shape), producing 3-D ordered composite materials from biomolecular crystal templates, and understanding the mechanism of a practical iron oxide synthesis. The unifying thread consistent throughout these three topics is the development of methods to manipulate nanomaterials using a bottom-up approach. Biomolecular crystals are nanometer to millimeter sized crystals that have well ordered mesoporous solvent channels. The overall physical dimensions of these crystals are highly dependent on crystallization conditions. The controlled growth of micro- and nanoprotein crystals was studied to provide new pathways for creating smaller crystalline protein materials. This method produced tetragonal hen egg-white lysozyme crystals (250--100,000 nm) with near monodisperse size distributions (<15%). With this degree of control, existing protein crystal applications such as drug delivery and analytical sensors can reach their full potential. Applications for larger crystals with inherently ubiquitous pore structures could extend to materials used for membranes or templates. In this work, the porous structure of larger cowpea mosaic virus crystals was used to template metal nanoparticle growth within the body centered cubic crystalline network. The final composite material was found to have long range ordering of palladium and platinum nonocrystal aggregates (10nm) with symmetry consistent to the virus template. Nanoparticle synthesis itself is an immense field of study with an array of diverse applications. The final piece of this work investigates the mechanism behind a previously developed iron oxide synthesis to gain more understanding and direction to future synthesis strategies. The particle growth mechanism was found to proceed by the formation of a solvated iron(III)oleate complex followed by a reduction of iron (III) to iron (II). This unstable iron

  2. Synthesis, structure, crystal growth and characterization of a novel semiorganic nonlinear optical L-proline lithium bromide monohydrate single crystal

    NASA Astrophysics Data System (ADS)

    Sathiskumar, S.; Balakrishnan, T.; Ramamurthi, K.; Thamotharan, S.

    2015-03-01

    L-Proline lithium bromide monohydrate (LPLBM), a promising semiorganic nonlinear optical material, was synthesized and single crystals of LPLBM were grown from solution by slow evaporation technique. Single crystal X-ray structure solution reveals that the grown crystal belongs to monoclinic system with space group P21. Presence of various functional groups was identified by FT-IR and FT-Raman spectral analyses. UV-Vis-NIR spectroscopic study shows that the LPLBM crystal possesses 90% of transmittance in the range of 250-1100 nm. Vickers microhardness values, the dielectric constant and dielectric loss of the LPLBM crystal were reported. Elemental analysis by energy dispersive X-ray analysis shows the presence of carbon, nitrogen, oxygen and bromine. The surface morphology of the crystal was investigated using scanning electron microscopic study. The thermal stability of the LPLBM crystal was studied from TGA and DSC analysis. Second harmonic generation efficiency of the LPLBM crystal measured by Kurtz and Perry powder technique using Nd:YAG laser is about 0.3 times that of urea.

  3. Crystal structures of Bacillus subtilis Lon protease.

    PubMed

    Duman, Ramona E; Löwe, Jan

    2010-08-27

    Lon ATP-dependent proteases are key components of the protein quality control systems of bacterial cells and eukaryotic organelles. Eubacterial Lon proteases contain an N-terminal domain, an ATPase domain, and a protease domain, all in one polypeptide chain. The N-terminal domain is thought to be involved in substrate recognition, the ATPase domain in substrate unfolding and translocation into the protease chamber, and the protease domain in the hydrolysis of polypeptides into small peptide fragments. Like other AAA+ ATPases and self-compartmentalising proteases, Lon functions as an oligomeric complex, although the subunit stoichiometry is currently unclear. Here, we present crystal structures of truncated versions of Lon protease from Bacillus subtilis (BsLon), which reveal previously unknown architectural features of Lon complexes. Our analytical ultracentrifugation and electron microscopy show different oligomerisation of Lon proteases from two different bacterial species, Aquifex aeolicus and B. subtilis. The structure of BsLon-AP shows a hexameric complex consisting of a small part of the N-terminal domain, the ATPase, and protease domains. The structure shows the approximate arrangement of the three functional domains of Lon. It also reveals a resemblance between the architecture of Lon proteases and the bacterial proteasome-like protease HslUV. Our second structure, BsLon-N, represents the first 209 amino acids of the N-terminal domain of BsLon and consists of a globular domain, similar in structure to the E. coli Lon N-terminal domain, and an additional four-helix bundle, which is part of a predicted coiled-coil region. An unexpected dimeric interaction between BsLon-N monomers reveals the possibility that Lon complexes may be stabilised by coiled-coil interactions between neighbouring N-terminal domains. Together, BsLon-N and BsLon-AP are 36 amino acids short of offering a complete picture of a full-length Lon protease.

  4. Crystal structure of human nicotinic acid phosphoribosyltransferase.

    PubMed

    Marletta, Ada Serena; Massarotti, Alberto; Orsomando, Giuseppe; Magni, Giulio; Rizzi, Menico; Garavaglia, Silvia

    2015-01-01

    Nicotinic acid phosphoribosyltransferase (EC 2.4.2.11) (NaPRTase) is the rate-limiting enzyme in the three-step Preiss-Handler pathway for the biosynthesis of NAD. The enzyme catalyzes the conversion of nicotinic acid (Na) and 5-phosphoribosyl-1-pyrophosphate (PRPP) to nicotinic acid mononucleotide (NaMN) and pyrophosphate (PPi). Several studies have underlined the importance of NaPRTase for NAD homeostasis in mammals, but no crystallographic data are available for this enzyme from higher eukaryotes. Here, we report the crystal structure of human NaPRTase that was solved by molecular replacement at a resolution of 2.9 Å in its ligand-free form. Our structural data allow the assignment of human NaPRTase to the type II phosphoribosyltransferase subfamily and reveal that the enzyme consists of two domains and functions as a dimer with the active site located at the interface of the monomers. The substrate-binding mode was analyzed by molecular docking simulation and provides hints into the catalytic mechanism. Moreover, structural comparison of human NaPRTase with the other two human type II phosphoribosyltransferases involved in NAD biosynthesis, quinolinate phosphoribosyltransferase and nicotinamide phosphoribosyltransferase, reveals that while the three enzymes share a conserved overall structure, a few distinctive structural traits can be identified. In particular, we show that NaPRTase lacks a tunnel that, in nicotinamide phosphoribosiltransferase, represents the binding site of its potent and selective inhibitor FK866, currently used in clinical trials as an antitumoral agent. PMID:26042198

  5. Self-assembled ordered structures in thin films of HAT5 discotic liquid crystal

    PubMed Central

    Morales, Piero; Lagerwall, Jan; Vacca, Paolo; Laschat, Sabine

    2010-01-01

    Summary Thin films of the discotic liquid crystal hexapentyloxytriphenylene (HAT5), prepared from solution via casting or spin-coating, were investigated by atomic force microscopy and polarizing optical microscopy, revealing large-scale ordered structures substantially different from those typically observed in standard samples of the same material. Thin and very long fibrils of planar-aligned liquid crystal were found, possibly formed as a result of an intermediate lyotropic nematic state arising during the solvent evaporation process. Moreover, in sufficiently thin films the crystallization seems to be suppressed, extending the uniform order of the liquid crystal phase down to room temperature. This should be compared to the bulk situation, where the same material crystallizes into a polymorphic structure at 68 °C. PMID:20625522

  6. Structural materials for space mirrors

    NASA Astrophysics Data System (ADS)

    Capitanio, C.

    1990-06-01

    Work leading to the development of XMM telescope mirrors is described. Although a carbon/epoxy composite structure was specified, a hot type of material was proposed. The further use of such technology in the development of substrates for space mirrors is discussed. The specifications for the plane plates used for the XMM telescope are presented. The advantages and disadvantages of various other materials in producing substrates for space mirrors are discussed. The potential uses of glass matrix ceramics reinforced with carbon or silicon carbide fibers is given particular attention.

  7. Crystal structure, defects and plasticity in pentacene thin films

    NASA Astrophysics Data System (ADS)

    Drummy, Lawrence Fisher, Jr.

    Pentacene is a crystalline organic molecular material currently under investigation for use as the active layer in all-organic flexible electronic devices. For pentacene and materials like it to be developed and integrated into useful devices, a greater understanding of their growth, crystal structure, defects and mechanical behavior in the thin film form must be obtained. Low-dose High Resolution Electron Microscopy (HREM) was used to image pentacene structure and defects with lattice resolution. A new technique, Low Voltage Electron Microscopy (LVEM), was used to characterize pentacene and other organic thin films with high contrast. Pentacene thin films were produced by vacuum sublimation onto various crystalline and amorphous substrates. The crystal structure and morphology of the films were characterized using microscopy and diffraction techniques, and a new orthorhombic crystal structure was found in very thin films. Although the bulk energy of this orthorhombic phase is higher than the pentacene triclinic phase, it is thermodynamically stable at low film thickness because of its low (001) surface energy. Single crystal growth of the triclinic phase was studied by complementing molecular mechanics simulations of surface energies with experimental images of pentacene films. Details of the structural relaxations near defects in pentacene thin films were investigated using HREM and Electron Diffraction (ED). Characteristic streaking in ED patterns gave evidence for anisotropic relaxations near molecular vacancies. Direct images of grain boundaries in the as-grown films gave insight into molecular reorganization under internal strain. Finally, the plasticity of pentacene was investigated by rubbing, scratching and nanoindentation. Alignment of the thermally evaporated films was achieved under a controlled load scratch. Evidence for single crystalline texturing inside the scratched region was seen using HREM, with the contact plane being {110} type

  8. Crystal structure and characterization of a novel organic crystal: 4-Dimethylaminobenzophenone

    SciTech Connect

    Anandha babu, G.; Ramasamy, P.; Ravikumar, K.; Sridhar, B.

    2009-06-03

    Single crystals of a novel organic material, dimethylaminobenzophenone were grown from aqueous solution employing the technique of controlled evaporation. Dimethylaminobenzophenone belongs to the monoclinic system, with a = 12.5755(7) A, b = 7.9749(4) A, c = 13.0946(7) A, {alpha} = 90{sup o}, {beta} = 111.6380(10){sup o} and {gamma} = 90{sup o}. Fourier transform infrared study has been performed to identify the functional groups. The transmittance of dimethylaminobenzophenone has been used to calculate the refractive index n; the extinction coefficient K and both the real {epsilon}{sub r} and imaginary {epsilon}{sub i} components of the dielectric constant as functions of photon energy. The optical band gap of dimethylaminobenzophenone is 2.9 eV. The structural prefection of the grown crystals has been analyzed by high-resolution X-ray diffraction rocking curve measurements. Thermo gravimetric analysis and differential thermal analysis have also been carried out, and the thermal behavior of dimethylaminobenzophenone crystal has been studied. The dielectric properties and mechanical properties have been investigated.

  9. Liquid crystal alignment in electro-responsive nanostructured thermosetting materials based on block copolymer dispersed liquid crystal

    NASA Astrophysics Data System (ADS)

    Tercjak, A.; Garcia, I.; Mondragon, I.

    2008-07-01

    Novel well-defined nanostructured thermosetting systems were prepared by modification of a diglicydylether of bisphenol-A epoxy resin (DGEBA) with 10 or 15 wt% amphiphilic poly(styrene-b-ethylene oxide) block copolymer (PSEO) and 30 or 40 wt% low molecular weight liquid crystal 4'-(hexyl)-4-biphenyl-carbonitrile (HBC) using m-xylylenediamine (MXDA) as a curing agent. The competition between well-defined nanostructured materials and the ability for alignment of the liquid crystal phase in the materials obtained has been studied by atomic and electrostatic force microscopy, AFM and EFM, respectively. Based on our knowledge, this is the first time that addition of an adequate amount (10 wt%) of a block copolymer to 40 wt% HBC-(DGEBA/MXDA) leads to a well-organized nanostructured thermosetting system (between a hexagonal and worm-like ordered structure), which is also electro-responsive with high rate contrast. This behavior was confirmed using electrostatic force microscopy (EFM), by means of the response of the HBC liquid crystal phase to the voltage applied to the EFM tip. In contrast, though materials containing 15 wt% PSEO and 30 wt% HBC also form a well-defined nanostructured thermosetting system, they do not show such a high contrast between the uncharged and charged surface.

  10. Crystallization and Structure Determination of Superantigens and Immune Receptor Complexes.

    PubMed

    Rödström, Karin E J; Lindkvist-Petersson, Karin

    2016-01-01

    Structure determination of superantigens and the complexes they form with immune receptors have over the years provided insight in their modes of action. This technique requires growing large and highly ordered crystals of the superantigen or receptor-superantigen complex, followed by exposure to X-ray radiation and data collection. Here, we describe methods for crystallizing superantigens and superantigen-receptor complexes using the vapor diffusion technique, how the crystals may be optimized, and lastly data collection and structure determination.

  11. Ultrasmall-angle X-ray scattering analysis of photonic crystal structure

    SciTech Connect

    Abramova, V. V.; Sinitskii, A. S.; Grigor'eva, N. A.; Grigor'ev, S. V.; Belov, D. V.; Petukhov, A. V.; Mistonov, A. A.; Vasil'eva, A. V.; Tret'yakov, Yu. D.

    2009-07-15

    The results of an ultrasmall-angle X-ray scattering study of iron(III) oxide inverse opal thin films are presented. The photonic crystals examined are shown to have fcc structure with amount of stacking faults varying among the samples. The method used in this study makes it possible to easily distinguish between samples with predominantly twinned fcc structure and nearly perfect fcc stacking. The difference observed between samples fabricated under identical conditions is attributed to random layer stacking in the self-assembled colloidal crystals used as templates for fabricating the inverse opals. The present method provides a versatile tool for analyzing photonic crystal structure in studies of inverse opals made of various materials, colloidal crystals, and three-dimensional photonic crystals of other types.

  12. Undergraduates Improve upon Published Crystal Structure in Class Assignment

    ERIC Educational Resources Information Center

    Horowitz, Scott; Koldewey, Philipp; Bardwell, James C.

    2014-01-01

    Recently, 57 undergraduate students at the University of Michigan were assigned the task of solving a crystal structure, given only the electron density map of a 1.3 Å crystal structure from the electron density server, and the position of the N-terminal amino acid. To test their knowledge of amino acid chemistry, the students were not given the…

  13. Highlighting material structure with transmission electron diffraction correlation coefficient maps.

    PubMed

    Kiss, Ákos K; Rauch, Edgar F; Lábár, János L

    2016-04-01

    Correlation coefficient maps are constructed by computing the differences between neighboring diffraction patterns collected in a transmission electron microscope in scanning mode. The maps are shown to highlight material structural features like grain boundaries, second phase particles or dislocations. The inclination of the inner crystal interfaces are directly deduced from the resulting contrast.

  14. Use of Pom Pons to Illustrate Cubic Crystal Structures.

    ERIC Educational Resources Information Center

    Cady, Susan G.

    1997-01-01

    Describes a method that uses olefin pom pons to illustrate cubic crystal structure. Facilitates hands-on examination of different packing arrangements such as hexagonal close-packed and cubic close-packed structures. (JRH)

  15. Synthesis, crystal growth and characterization of a chiral compound (triphenylphosphine oxide cadmium iodide): A new semiorganic nonlinear optical material

    NASA Astrophysics Data System (ADS)

    Santhakumari, R.; Ramamurthi, K.; Stoeckli-Evans, Helen; Hema, R.; Nirmala, W.

    2011-05-01

    Synthesis of semiorganic material, triphenylphosphine oxide cadmium iodide (TPPOCdI), is reported for the first time. Employing the temperature reduction method, a crystal of size 16×7×6 mm 3 was grown from dimethyl sulfoxide (DMSO) solution. Three dimensional crystal structure of the grown crystal was determined by single crystal X-ray diffraction study. The complex crystallizes in the chiral orthorhombic space group P2 12 12 1. FTIR study was carried out in order to confirm the presence of the functional groups. UV-vis-NIR spectral studies show that the crystal is transparent in the wavelength range of 290-1100 nm. The microhardness test was carried out, and the load hardness was measured. Thermogravimetric and differential thermal analyses reveal the thermal stability of the crystal. Second harmonic generation efficiency of the powdered TPPOCdI, tested using Nd: YAG laser, is ∼0.65 times that of potassium dihydrogen orthophosphate.

  16. Synthesis, crystal growth and characterizations of bis ( l-proline) cadmium iodide: a new semi-organic nonlinear optical material

    NASA Astrophysics Data System (ADS)

    Boopathi, K.; Jagan, R.; Ramasamy, P.

    2016-07-01

    Novel semi-organic single crystals of bis ( l-proline) cadmium iodide (BLPC) were grown by slow evaporation technique. The crystal structure was determined by single-crystal X-ray diffraction studies. Single-crystal X-ray diffraction study shows that [BLPC] crystallizes in orthorhombic system with space group P212121. 1H NMR and 13C NMR studies were conducted for the grown crystal. Functional groups present in the compound were identified by FTIR spectral studies. The UV-Vis-NIR spectrum was studied to analyse the optical properties of the grown crystals. Thermogravimetric analysis was carried out to study thermal behaviour of the materials. Vickers microhardness measurement was carried out for different loads. Etching studies were carried out using water as etchant. The second harmonic generation efficiency was determined by the Kurtz powder method and it was found to be higher than that of potassium dihydrogen phosphate.

  17. Crystal structure of the superconducting phase of sulfur hydride

    NASA Astrophysics Data System (ADS)

    Einaga, Mari; Sakata, Masafumi; Ishikawa, Takahiro; Shimizu, Katsuya; Eremets, Mikhail I.; Drozdov, Alexander P.; Troyan, Ivan A.; Hirao, Naohisa; Ohishi, Yasuo

    2016-09-01

    A superconducting critical temperature above 200 K has recently been discovered in H2S (or D2S) under high hydrostatic pressure. These measurements were interpreted in terms of a decomposition of these materials into elemental sulfur and a hydrogen-rich hydride that is responsible for the superconductivity, although direct experimental evidence for this mechanism has so far been lacking. Here we report the crystal structure of the superconducting phase of hydrogen sulfide (and deuterium sulfide) in the normal and superconducting states obtained by means of synchrotron X-ray diffraction measurements, combined with electrical resistance measurements at both room and low temperatures. We find that the superconducting phase is mostly in good agreement with the theoretically predicted body-centred cubic (bcc) structure for H3S. The presence of elemental sulfur is also manifest in the X-ray diffraction patterns, thus proving the decomposition mechanism of H2S to H3S + S under pressure.

  18. Tunable structural color in organisms and photonic materials for design of bioinspired materials

    NASA Astrophysics Data System (ADS)

    Fudouzi, Hiroshi

    2011-12-01

    In this paper, the key topics of tunable structural color in biology and material science are overviewed. Color in biology is considered for selected groups of tropical fish, octopus, squid and beetle. It is caused by nanoplates in iridophores and varies with their spacing, tilting angle and refractive index. These examples may provide valuable hints for the bioinspired design of photonic materials. 1D multilayer films and 3D colloidal crystals with tunable structural color are overviewed from the viewpoint of advanced materials. The tunability of structural color by swelling and strain is demonstrated on an example of opal composites.

  19. Crystal growth, structure, and properties, of a new oxovanadium(IV) phosphate material, [H2en]4[V7P8O35(OH)6(H2O)]·3H2O prepared via a mild one step hydrothermal route

    NASA Astrophysics Data System (ADS)

    Cortese, Anthony J.; Smith, Mark D.; zur Loye, Hans-Conrad

    2016-10-01

    One new oxovanadium(IV) phosphate material, [H2en]4[V7P8O35(OH)6(H2O)]·3H2O was prepared utilizing a one step, mild hydrothermal route involving ethylenediamine as the reducing agent. The compound was structurally characterized by single crystal and powder X-ray diffraction methods and found to crystallize in the monoclinic space group C2/c. The temperature dependence of the magnetic susceptibility of was measured and found to be paramagnetic down to 2 K. The compound was further characterized by IR and UV-Vis spectroscopies.

  20. Crystal structure of Clostridium difficile toxin A.

    PubMed

    Chumbler, Nicole M; Rutherford, Stacey A; Zhang, Zhifen; Farrow, Melissa A; Lisher, John P; Farquhar, Erik; Giedroc, David P; Spiller, Benjamin W; Melnyk, Roman A; Lacy, D Borden

    2016-01-01

    Clostridium difficile infection is the leading cause of hospital-acquired diarrhoea and pseudomembranous colitis. Disease is mediated by the actions of two toxins, TcdA and TcdB, which cause the diarrhoea, as well as inflammation and necrosis within the colon(1,2). The toxins are large (308 and 270 kDa, respectively), homologous (47% amino acid identity) glucosyltransferases that target small GTPases within the host(3,4). The multidomain toxins enter cells by receptor-mediated endocytosis and, upon exposure to the low pH of the endosome, insert into and deliver two enzymatic domains across the membrane. Eukaryotic inositol-hexakisphosphate (InsP6) binds an autoprocessing domain to activate a proteolysis event that releases the N-terminal glucosyltransferase domain into the cytosol. Here, we report the crystal structure of a 1,832-amino-acid fragment of TcdA (TcdA1832), which reveals a requirement for zinc in the mechanism of toxin autoprocessing and an extended delivery domain that serves as a scaffold for the hydrophobic α-helices involved in pH-dependent pore formation. A surface loop of the delivery domain whose sequence is strictly conserved among all large clostridial toxins is shown to be functionally important, and is highlighted for future efforts in the development of vaccines and novel therapeutics. PMID:27571750

  1. Crystal structure of Clostridium difficile toxin A

    PubMed Central

    Chumbler, Nicole M.; Rutherford, Stacey A.; Zhang, Zhifen; Farrow, Melissa A.; Lisher, John P.; Farquhar, Erik; Giedroc, David P.; Spiller, Benjamin W.; Melnyk, Roman A.; Lacy, D. Borden

    2016-01-01

    Clostridium difficile infection is the leading cause of hospital-acquired diarrhoea and pseudomembranous colitis. Disease is mediated by the actions of two toxins, TcdA and TcdB, which cause the diarrhoea, as well as inflammation and necrosis within the colon1,2. The toxins are large (308 and 270 kDa, respectively), homologous (47% amino acid identity) glucosyltransferases that target small GTPases within the host3,4. The multidomain toxins enter cells by receptor-mediated endocytosis and, upon exposure to the low pH of the endosome, insert into and deliver two enzymatic domains across the membrane. Eukaryotic inositol-hexakisphosphate (InsP6) binds an autoprocessing domain to activate a proteolysis event that releases the N-terminal glucosyltransferase domain into the cytosol. Here, we report the crystal structure of a 1,832-amino-acid fragment of TcdA (TcdA1832), which reveals a requirement for zinc in the mechanism of toxin autoprocessing and an extended delivery domain that serves as a scaffold for the hydrophobic α-helices involved in pH-dependent pore formation. A surface loop of the delivery domain whose sequence is strictly conserved among all large clostridial toxins is shown to be functionally important, and is highlighted for future efforts in the development of vaccines and novel therapeutics. PMID:27571750

  2. Homochiral Crystallization of Microporous Framework Materials from Achiral Precursors by Chiral Catalysis

    PubMed Central

    Zhang, Jian; Chen, Shumei; Wu, Tao; Feng, Pingyun; Bu, Xianhui

    2009-01-01

    While it is not uncommon to form chiral crystals during crystallization, the formation of bulk porous homochiral materials from achiral building units is rare. Reported here is the homochiral crystallization of microporous materials through the chirality induction effect of natural alkaloids. The resulting material possesses permanent microporosity and has a uniform pore size of 9.3Å. PMID:18774816

  3. Anisotropic domain structure of KTiOPO4 crystals

    NASA Astrophysics Data System (ADS)

    Urenski, P.; Lesnykh, M.; Rosenwaks, Y.; Rosenman, G.; Molotskii, M.

    2001-08-01

    Highly anisotropic ferroelectric domain structure is observed in KTiOPO4 (KTP) crystals reversed by low electric field. The applied Miller-Weinreich model for sidewise motion of domain walls indicates that this anisotropy results from the peculiarities of KTP crystal lattice. The domain nuclei of dozen nanometer size, imaged by atomic force microscopy method, demonstrate regular hexagonal forms. The orientation of domain walls of the elementary nuclei coincides with the orientation of the facets of macroscopic KTP crystals. The observed strong domain elongation along one principal crystal axis allows us to improve tailoring of ferroelectric domain engineered structures for nonlinear optical converters.

  4. Preparation of iridescent colloidal crystal coatings with variable structural colors.

    PubMed

    Cong, Hailin; Yu, Bing; Wang, Shaopeng; Qi, Limin; Wang, Jilei; Ma, Yurong

    2013-07-29

    Iridescent colloidal crystal coatings with variable structural colors were fabricated by incorporating carbon black nanoparticles (CB-NPs) into the voids of polystyrene (PS) colloidal crystals. The structural color of the colloid crystal coatings was not only greatly enhanced after the composition but also varied with observation angles. By changing the diameter of monodisperse PS colloids in the composites, colloidal crystal coatings with three primary colors for additive or subtractive combination were obtained. After incorporation of the PS/CB-NPs hybrid coatings into polydimethylsiloxane (PDMS) matrix, manmade opal jewelry with variable iridescent colors was made facilely. PMID:23938656

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

    NASA Astrophysics Data System (ADS)

    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.

  6. Structural materials for space applications

    NASA Technical Reports Server (NTRS)

    Tenney, Darrel R.

    1989-01-01

    The long-term performance of structural materials in the space environment is a key research activity within NASA. The primary concerns for materials in low Earth orbit (LEO) are atomic oxygen erosion and space debris impact. Atomic oxygen studies have included both laboratory exposures in atomic oxygen facilities and flight exposures using the Shuttle. Characterization of atomic oxygen interaction with materials has included surface recession rates, residual mechanical properties, optical property measurements, and surface analyses to establish chemical changes. The Long Duration Exposure Facility (LDEF) is scheduled to be retrieved in 1989 and is expected to provide a wealth of data on atomic oxygen erosion in space. Hypervelocity impact studies have been conducted to establish damage mechanisms and changes in mechanical properties. Samples from LDEF will be analyzed to determine the severity of space debris impact on coatings, films, and composites. Spacecraft placed in geosynchronous Earth orbit (GEO) will be subjected to high doses of ionizing radiation which for long term exposures will exceed the damage threshold of many polymeric materials. Radiation interaction with polymers can result in chain scission and/or cross-linking. The formation of low molecular weight products in the epoxy plasticize the matrix at elevated temperatures and embrittle the matrix at low temperatures. This affects both the matrix-dominated mechanical properties and the dimensional stability of the composite. Embrittlement of the matrix at low temperatures results in enhanced matrix microcracking during thermal cycling. Matrix microcracking changes the coefficient of thermal expansion (CTE) of composite laminates and produces permanent length changes. Residual stress calculations were performed to estimate the conditions necessary for microcrack development in unirradiated and irradiated composites. The effects of UV and electron exposure on the optical properties of transparent

  7. Design of Responsive and Active (Soft) Materials Using Liquid Crystals.

    PubMed

    Bukusoglu, Emre; Bedolla Pantoja, Marco; Mushenheim, Peter C; Wang, Xiaoguang; Abbott, Nicholas L

    2016-06-01

    Liquid crystals (LCs) are widely known for their use in liquid crystal displays (LCDs). Indeed, LCDs represent one of the most successful technologies developed to date using a responsive soft material: An electric field is used to induce a change in ordering of the LC and thus a change in optical appearance. Over the past decade, however, research has revealed the fundamental underpinnings of potentially far broader and more pervasive uses of LCs for the design of responsive soft material systems. These systems involve a delicate interplay of the effects of surface-induced ordering, elastic strain of LCs, and formation of topological defects and are characterized by a chemical complexity and diversity of nano- and micrometer-scale geometry that goes well beyond that previously investigated. As a reflection of this evolution, the community investigating LC-based materials now relies heavily on concepts from colloid and interface science. In this context, this review describes recent advances in colloidal and interfacial phenomena involving LCs that are enabling the design of new classes of soft matter that respond to stimuli as broad as light, airborne pollutants, bacterial toxins in water, mechanical interactions with living cells, molecular chirality, and more. Ongoing efforts hint also that the collective properties of LCs (e.g., LC-dispersed colloids) will, over the coming decade, yield exciting new classes of driven or active soft material systems in which organization (and useful properties) emerges during the dissipation of energy. PMID:26979412

  8. Design of Responsive and Active (Soft) Materials Using Liquid Crystals.

    PubMed

    Bukusoglu, Emre; Bedolla Pantoja, Marco; Mushenheim, Peter C; Wang, Xiaoguang; Abbott, Nicholas L

    2016-06-01

    Liquid crystals (LCs) are widely known for their use in liquid crystal displays (LCDs). Indeed, LCDs represent one of the most successful technologies developed to date using a responsive soft material: An electric field is used to induce a change in ordering of the LC and thus a change in optical appearance. Over the past decade, however, research has revealed the fundamental underpinnings of potentially far broader and more pervasive uses of LCs for the design of responsive soft material systems. These systems involve a delicate interplay of the effects of surface-induced ordering, elastic strain of LCs, and formation of topological defects and are characterized by a chemical complexity and diversity of nano- and micrometer-scale geometry that goes well beyond that previously investigated. As a reflection of this evolution, the community investigating LC-based materials now relies heavily on concepts from colloid and interface science. In this context, this review describes recent advances in colloidal and interfacial phenomena involving LCs that are enabling the design of new classes of soft matter that respond to stimuli as broad as light, airborne pollutants, bacterial toxins in water, mechanical interactions with living cells, molecular chirality, and more. Ongoing efforts hint also that the collective properties of LCs (e.g., LC-dispersed colloids) will, over the coming decade, yield exciting new classes of driven or active soft material systems in which organization (and useful properties) emerges during the dissipation of energy.

  9. Explosive scabbling of structural materials

    DOEpatents

    Bickes, Jr., Robert W.; Bonzon, Lloyd L.

    2002-01-01

    A new approach to scabbling of surfaces of structural materials is disclosed. A layer of mildly energetic explosive composition is applied to the surface to be scabbled. The explosive composition is then detonated, rubbleizing the surface. Explosive compositions used must sustain a detonation front along the surface to which it is applied and conform closely to the surface being scabbled. Suitable explosive compositions exist which are stable under handling, easy to apply, easy to transport, have limited toxicity, and can be reliably detonated using conventional techniques.

  10. Method of binding structural material

    DOEpatents

    Wagh, Arun S.; Antink, Allison L.

    2007-12-25

    A structural material of a polystyrene base and the reaction product of the polystyrene base and a solid phosphate ceramic. The ceramic is applied as a slurry which includes one or more of a metal oxide or a metal hydroxide with a source of phosphate to produce a phosphate ceramic and a poly (acrylic acid or acrylate) or combinations or salts thereof and polystyrene or MgO applied to the polystyrene base and allowed to cure so that the dried aqueous slurry chemically bonds to the polystyrene base. A method is also disclosed of applying the slurry to the polystyrene base.

  11. Photonic crystal channel drop filters based on fractal structures

    NASA Astrophysics Data System (ADS)

    Dideban, Ali; Habibiyan, Hamidreza; Ghafoorifard, Hassan

    2014-09-01

    In this paper we introduce new configurations of channel drop filters based on two-dimensional photonic crystals. Structures consist of two photonic crystal waveguides and a fractal-shaped resonator between them. The effect of structural parameters on resonance frequency and drop efficiency is investigated. Calculations of band structure and propagation of electromagnetic field through devices are done by plane wave expansion (PWE) and finite difference time domain (FDTD) methods, respectively. In our designs more than 95% drop efficiency with quality factor of ~1150 is achievable at wavelength near 1540 nm, which in comparison with other photonic crystal resonator structures is a very satisfactory and acceptable result.

  12. Fast Fabrication of Sub-200-nm Nanogrooves Using Liquid Crystal Material.

    PubMed

    Kim, Dae Seok; Cha, Yun Jeong; Gim, Min-Jun; Yoon, Dong Ki

    2016-05-11

    Self-assembly of soft materials attracts keen interest for patterning applications owing to its ease and spontaneous behavior. We report the fabrication of nanogrooves using sublimation and recondensation of liquid crystal (LC) materials. First, well-aligned smectic LC structures are obtained on the micron-scale topographic patterns of the microchannel; then, the sublimation and recondensation process directly produces nanogrooves having sub-200-nm scale. The entire process can be completed in less than 30 min. After it is replicated using an ultraviolet-curable polymer, our platform can be used as an alignment layer to control other guest LC materials. PMID:27111040

  13. Crystal growth and superconductivity of new Fe-Te base materials

    NASA Astrophysics Data System (ADS)

    Gu, Genda; Wen, Jinsheng; Xu, Zhijun; Lin, Z. W.; Li, Qiang; Tranquada, J. M.

    2009-03-01

    A number of Fe-base superconducting materials with critical superconducting temperature up to 56K have been discovered recently. Because As and its oxide of the Fe-As base superconducting materials is poison, it is a serious safety issue for researchers to make the bulk materials. The new Fe-Te base superconducting materials with Se doping are less toxic and safe to handle. We have grown a number of the FeTe1-xSex single crystals (x = 0˜0.5) by using a modified floating-zone growth technique. The effects of the growth condition and the composition of a feed rod on the single crystal growth of FeTe1-xSex have been studied by using a floating zone machine. The single crystals of the PbO-type tetragonal structure FeTe1-yFey (y = 0.04 to 0.08) are not superconducting. When Se substitutes for Te in FeTe1-xSex single crystals, the superconducting transition temperature increases with increasing Se content.

  14. Novel photonic crystal cavities and related structures.

    SciTech Connect

    Luk, Ting Shan

    2007-11-01

    The key accomplishment of this project is to achieve a much more in-depth understanding of the thermal emission physics of metallic photonic crystal through theoretical modeling and experimental measurements. An improved transfer matrix technique was developed to enable incorporation of complex dielectric function. Together with microscopic theory describing emitter radiative and non-radiative relaxation dynamics, a non-equilibrium thermal emission model is developed. Finally, experimental methodology was developed to measure absolute emissivity of photonic crystal at high temperatures with accuracy of +/-2%. Accurate emissivity measurements allow us to validate the procedure to treat the effect of the photonic crystal substrate.

  15. A Dominant Factor for Structural Classification of Protein Crystals.

    PubMed

    Qi, Fei; Fudo, Satoshi; Neya, Saburo; Hoshino, Tyuji

    2015-08-24

    With the increasing number of solved protein crystal structures, much information on protein shape and atom geometry has become available. It is of great interest to know the structural diversity for a single kind of protein. Our preliminary study suggested that multiple crystal structures of a single kind of protein can be classified into several groups from the viewpoint of structural similarity. In order to broadly examine this finding, cluster analysis was applied to the crystal structures of hemoglobin (Hb), myoglobin (Mb), human serum albumin (HSA), hen egg-white lysozyme (HEWL), and human immunodeficiency virus type 1 protease (HIV-1 PR), downloaded from the Protein Data Bank (PDB). As a result of classification by cluster analysis, 146 crystal structures of Hb were separated into five groups. The crystal structures of Mb (n = 284), HEWL (n = 336), HSA (n = 63), and HIV-1 PR (n = 488) were separated into six, five, three, and six groups, respectively. It was found that a major factor causing these structural separations is the space group of crystals and that crystallizing agents have an influence on the crystal structures. Amino acid mutation is a minor factor for the separation because no obvious point mutation making a specific cluster group was observed for the five kinds of proteins. In the classification of Hb and Mb, the species of protein source such as humans, rabbits, and mice is another significant factor. When the difference in amino sequence is large among species, the species of protein source is the primary factor causing cluster separation in the classification of crystal structures. PMID:26230289

  16. In vivo protein crystallization opens new routes in structural biology.

    PubMed

    Koopmann, Rudolf; Cupelli, Karolina; Redecke, Lars; Nass, Karol; Deponte, Daniel P; White, Thomas A; Stellato, Francesco; Rehders, Dirk; Liang, Mengning; Andreasson, Jakob; Aquila, Andrew; Bajt, Sasa; Barthelmess, Miriam; Barty, Anton; Bogan, Michael J; Bostedt, Christoph; Boutet, Sébastien; Bozek, John D; Caleman, Carl; Coppola, Nicola; Davidsson, Jan; Doak, R Bruce; Ekeberg, Tomas; Epp, Sascha W; Erk, Benjamin; Fleckenstein, Holger; Foucar, Lutz; Graafsma, Heinz; Gumprecht, Lars; Hajdu, Janos; Hampton, Christina Y; Hartmann, Andreas; Hartmann, Robert; Hauser, Günter; Hirsemann, Helmut; Holl, Peter; Hunter, Mark S; Kassemeyer, Stephan; Kirian, Richard A; Lomb, Lukas; Maia, Filipe R N C; Kimmel, Nils; Martin, Andrew V; Messerschmidt, Marc; Reich, Christian; Rolles, Daniel; Rudek, Benedikt; Rudenko, Artem; Schlichting, Ilme; Schulz, Joachim; Seibert, M Marvin; Shoeman, Robert L; Sierra, Raymond G; Soltau, Heike; Stern, Stephan; Strüder, Lothar; Timneanu, Nicusor; Ullrich, Joachim; Wang, Xiaoyu; Weidenspointner, Georg; Weierstall, Uwe; Williams, Garth J; Wunderer, Cornelia B; Fromme, Petra; Spence, John C H; Stehle, Thilo; Chapman, Henry N; Betzel, Christian; Duszenko, Michael

    2012-03-01

    Protein crystallization in cells has been observed several times in nature. However, owing to their small size these crystals have not yet been used for X-ray crystallographic analysis. We prepared nano-sized in vivo-grown crystals of Trypanosoma brucei enzymes and applied the emerging method of free-electron laser-based serial femtosecond crystallography to record interpretable diffraction data. This combined approach will open new opportunities in structural systems biology.

  17. In vivo protein crystallization opens new routes in structural biology

    PubMed Central

    Koopmann, Rudolf; Cupelli, Karolina; Redecke, Lars; Nass, Karol; DePonte, Daniel P; White, Thomas A; Stellato, Francesco; Rehders, Dirk; Liang, Mengning; Andreasson, Jakob; Aquila, Andrew; Bajt, Sasa; Barthelmess, Miriam; Barty, Anton; Bogan, Michael J; Bostedt, Christoph; Boutet, Sébastien; Bozek, John D; Caleman, Carl; Coppola, Nicola; Davidsson, Jan; Doak, R Bruce; Ekeberg, Tomas; Epp, Sascha W; Erk, Benjamin; Fleckenstein, Holger; Foucar, Lutz; Graafsma, Heinz; Gumprecht, Lars; Hajdu, Janos; Hampton, Christina Y; Hartmann, Andreas; Hartmann, Robert; Hauser, Günter; Hirsemann, Helmut; Holl, Peter; Hunter, Mark S; Kassemeyer, Stephan; Kirian, Richard A; Lomb, Lukas; Maia, Filipe R N C; Kimmel, Nils; Martin, Andrew V; Messerschmidt, Marc; Reich, Christian; Rolles, Daniel; Rudek, Benedikt; Rudenko, Artem; Schlichting, Ilme; Schulz, Joachim; Seibert, M Marvin; Shoeman, Robert L; Sierra, Raymond G; Soltau, Heike; Stern, Stephan; Strüder, Lothar; Timneanu, Nicusor; Ullrich, Joachim; Wang, Xiaoyu; Weidenspointner, Georg; Weierstall, Uwe; Williams, Garth J; Wunderer, Cornelia B; Fromme, Petra; Spence, John C H; Stehle, Thilo; Chapman, Henry N; Betzel, Christian; Duszenko, Michael

    2012-01-01

    Protein crystallization in cells has been observed several times in nature. However, owing to their small size these crystals have not yet been used for X-ray crystallographic analysis. We prepared nano-sized in vivo–grown crystals of Trypanosoma brucei enzymes and applied the emerging method of free-electron laser-based serial femtosecond crystallography to record interpretable diffraction data. This combined approach will open new opportunities in structural systems biology. PMID:22286384

  18. In vivo protein crystallization opens new routes in structural biology.

    PubMed

    Koopmann, Rudolf; Cupelli, Karolina; Redecke, Lars; Nass, Karol; Deponte, Daniel P; White, Thomas A; Stellato, Francesco; Rehders, Dirk; Liang, Mengning; Andreasson, Jakob; Aquila, Andrew; Bajt, Sasa; Barthelmess, Miriam; Barty, Anton; Bogan, Michael J; Bostedt, Christoph; Boutet, Sébastien; Bozek, John D; Caleman, Carl; Coppola, Nicola; Davidsson, Jan; Doak, R Bruce; Ekeberg, Tomas; Epp, Sascha W; Erk, Benjamin; Fleckenstein, Holger; Foucar, Lutz; Graafsma, Heinz; Gumprecht, Lars; Hajdu, Janos; Hampton, Christina Y; Hartmann, Andreas; Hartmann, Robert; Hauser, Günter; Hirsemann, Helmut; Holl, Peter; Hunter, Mark S; Kassemeyer, Stephan; Kirian, Richard A; Lomb, Lukas; Maia, Filipe R N C; Kimmel, Nils; Martin, Andrew V; Messerschmidt, Marc; Reich, Christian; Rolles, Daniel; Rudek, Benedikt; Rudenko, Artem; Schlichting, Ilme; Schulz, Joachim; Seibert, M Marvin; Shoeman, Robert L; Sierra, Raymond G; Soltau, Heike; Stern, Stephan; Strüder, Lothar; Timneanu, Nicusor; Ullrich, Joachim; Wang, Xiaoyu; Weidenspointner, Georg; Weierstall, Uwe; Williams, Garth J; Wunderer, Cornelia B; Fromme, Petra; Spence, John C H; Stehle, Thilo; Chapman, Henry N; Betzel, Christian; Duszenko, Michael

    2012-03-01

    Protein crystallization in cells has been observed several times in nature. However, owing to their small size these crystals have not yet been used for X-ray crystallographic analysis. We prepared nano-sized in vivo-grown crystals of Trypanosoma brucei enzymes and applied the emerging method of free-electron laser-based serial femtosecond crystallography to record interpretable diffraction data. This combined approach will open new opportunities in structural systems biology. PMID:22286384

  19. The rheology of structured materials

    NASA Astrophysics Data System (ADS)

    Sun, Ning

    2000-10-01

    In this work, the rheological properties of structured materials are studied via both theoretical (continuum mechanics and molecular theory) and experimental approaches. Through continuum mechanics, a structural model, involving shear-induced structural breakdown and buildup, is extended to model biofluids. In particular, we study the cases of steady shear flow, hysteresis, yield stress, small amplitude oscillatory flow as well as non-linear viscoelasticity. Model predictions are successfully compared with experimental data on complex materials such as blood and a penicillin suspension. Next, modifications are introduced into the network model. A new formulation involving non-affine motion is proposed and its applications are presented. The major improvement is that a finite elongational viscosity is predicted for finite elongational rate, contrary to infinite elongational viscosities existing at some elongational rates predicted by most previous network models. Comparisons with experimental data on shear viscosity, primary normal stress coefficient and elongational viscosity are given, in terms of the same set of model parameters. Model predictions for the stress growth are also shown. The model is successfully tested with data on a polyisobutylene solution (S1), on a polystyrene solution and on a poly-alpha-methylstyrene solution. A further extension of the network model is related to the prediction of the stress jump phenomenon which is defined as the instantaneous gain or loss of stress on startup or cessation of a deformation. It is not predicted by most existing models. In this work, the internal viscosity idea used in the dumbbell model is incorporated into the transient network model. Via appropriate approximations, a closed form constitutive equation, which predicts a stress jump, is obtained. Successful comparisons with the available stress jump measurements are given. In addition, the model yields good quantitative predictions of the standard steady

  20. Design of a confined environment using protein cages and crystals for the development of biohybrid materials.

    PubMed

    Abe, Satoshi; Maity, Basudev; Ueno, Takafumi

    2016-05-01

    There is growing interest in the design of protein assemblies for use in materials science and bionanotechnology. Protein assemblies, such as cages and crystalline protein structures, provide confined chemical environments that allow immobilization of metal complexes, nanomaterials, and proteins by metal coordination, assembly/disassembly reactions, genetic manipulation and crystallization methods. Protein assembly composites can be used to prepare hybrid materials with catalytic, magnetic and optical properties for cellular applications due to their high stability, solubility and biocompatibility. In this feature article, we focus on the recent development of ferritin as the most promising molecular template protein cage and in vivo and in vitro engineering of protein crystals as solid protein materials with functional properties.

  1. Crucible materials for growth of aluminum nitride crystals

    NASA Astrophysics Data System (ADS)

    Schlesser, R.; Dalmau, R.; Zhuang, D.; Collazo, R.; Sitar, Z.

    2005-07-01

    The growth of aluminum nitride (AlN) bulk crystals by sublimation of an AlN source requires elevated temperatures, typically in a range of 1800-2300 °C. These temperature requirements, combined with the chemically aggressive nature of the Al vapor, severely limit the choice of reactor hot-zone materials, and most notably, the selection of reaction crucibles. Aside from refractory elements, potentially promising compound materials include refractory nitrides, carbides, and borides. In this work, TaC crucibles were fabricated using a binderless sintering process and were tested in AlN bulk growth experiments. Elemental analysis of crystals grown in these crucibles revealed extremely low Ta contamination, below the analytical detection limit of 1 ppm by weight and C contamination levels as low as 50 ppm by weight; C contamination likely originated from sources unrelated to the crucible material. Crucibles were re-used in several consecutive growth runs; average crucible lifetimes exceeded 200 h at growth temperatures exceeding 2200 °C.

  2. Process induced disorder in crystalline materials: differentiating defective crystals from the amorphous form of griseofulvin.

    PubMed

    Feng, Tao; Pinal, Rodolfo; Carvajal, M Teresa

    2008-08-01

    This research investigates milling induced disorder in crystalline griseofulvin. Griseofulvin was subjected to cryogenic milling for various lengths of time. For comparison, the amorphous form of griseofulvin was also prepared by the quench melt method. Different analytical techniques were used to study the differences between the cryomilled, amorphous and crystalline forms of the drug. Cryogenic milling of griseofulvin progressively reduces the crystallinity of the drug by inducing crystal defects, rather than amorphous materials. Raman analysis provides evidence of structural differences between the two. The differences between the defective crystals produced by milling and the amorphous form are significant enough as to be measurable in their bulk thermal properties. Defective crystals show significant decrease in the heat of fusion as a function of milling time but do not exhibit a glass transition nor recrystallization from the amorphous form. Crystal defects undergo recrystallization upon heating at temperatures well below the glass transition temperature (T(g)) in a process that is separate and completely independent from the crystallization of the amorphous griseofulvin, observed above T(g). Physical mixtures of defective crystals and amorphous drug demonstrate that the thermal events associated with each form persist in the mixtures, unaffected by the presence of the other form.

  3. Materials processing threshold report. 1: Semiconductor crystals for infrared detectors

    NASA Technical Reports Server (NTRS)

    Sager, E. V.; Thompson, T. R.; Nagler, R. G.

    1980-01-01

    An extensive search was performed of the open literature pertaining to infrared detectors to determine what constitutes a good detector and in what way performance is limited by specific material properties. Interviews were conducted with a number of experts in the field to assess their perceptions of the state of the art and of the utility of zero-gravity processing. Based on this information base and on a review of NASA programs in crystal growth and infrared sensors, NASA program goals were reassessed and suggestions are presented as to possible joint and divergent efforts between NASA and DOD.

  4. Isomorph invariance of the structure and dynamics of classical crystals

    NASA Astrophysics Data System (ADS)

    Albrechtsen, Dan E.; Olsen, Andreas E.; Pedersen, Ulf R.; Schrøder, Thomas B.; Dyre, Jeppe C.

    2014-09-01

    This paper shows by computer simulations that some crystalline systems have curves in their thermodynamic phase diagrams, so-called isomorphs, along which structure and dynamics in reduced units are invariant to a good approximation. The crystals are studied in a classical-mechanical framework, which is generally a good description except significantly below melting. The existence of isomorphs for crystals is validated by simulations of particles interacting via the Lennard-Jones pair potential arranged into a face-centered cubic (fcc) crystalline structure; the slow vacancy-jump dynamics of a defective fcc crystal is also shown to be isomorph invariant. In contrast, a NaCl crystal model does not exhibit isomorph invariances. Other systems simulated, though in less detail, are the Wahnström binary Lennard-Jones crystal with the MgZn2 Laves crystal structure, monatomic fcc crystals of particles interacting via the Buckingham pair potential and via a purely repulsive pair potential diverging at a finite separation, an ortho-terphenyl molecular model crystal, and SPC/E hexagonal ice. Except for NaCl and ice, the crystals simulated all have isomorphs. Based on previous simulations of liquid models, we conjecture that crystalline solids with isomorphs include most or all formed by atoms or molecules interacting via metallic or van der Waals forces, whereas covalently bonded or hydrogen-bonded crystals are not expected to have isomorphs; crystals of ions or dipolar molecules constitute a limiting case for which isomorphs are only expected when the Coulomb interactions are relatively weak. We briefly discuss the consequences of the findings for theories of melting and crystallization.

  5. A co-crystal between benzene and ethane: a potential evaporite material for Saturn's moon Titan.

    PubMed

    Maynard-Casely, Helen E; Hodyss, Robert; Cable, Morgan L; Vu, Tuan Hoang; Rahm, Martin

    2016-05-01

    Using synchrotron X-ray powder diffraction, the structure of a co-crystal between benzene and ethane formed in situ at cryogenic conditions has been determined, and validated using dispersion-corrected density functional theory calculations. The structure comprises a lattice of benzene molecules hosting ethane molecules within channels. Similarity between the intermolecular interactions found in the co-crystal and in pure benzene indicate that the C-H⋯π network of benzene is maintained in the co-crystal, however, this expands to accommodate the guest ethane molecules. The co-crystal has a 3:1 benzene:ethane stoichiometry and is described in the space group [Formula: see text] with a = 15.977 (1) Å and c = 5.581 (1) Å at 90 K, with a density of 1.067 g cm(-3). The conditions under which this co-crystal forms identify it is a potential that forms from evaporation of Saturn's moon Titan's lakes, an evaporite material.

  6. A co-crystal between benzene and ethane: a potential evaporite material for Saturn's moon Titan.

    PubMed

    Maynard-Casely, Helen E; Hodyss, Robert; Cable, Morgan L; Vu, Tuan Hoang; Rahm, Martin

    2016-05-01

    Using synchrotron X-ray powder diffraction, the structure of a co-crystal between benzene and ethane formed in situ at cryogenic conditions has been determined, and validated using dispersion-corrected density functional theory calculations. The structure comprises a lattice of benzene molecules hosting ethane molecules within channels. Similarity between the intermolecular interactions found in the co-crystal and in pure benzene indicate that the C-H⋯π network of benzene is maintained in the co-crystal, however, this expands to accommodate the guest ethane molecules. The co-crystal has a 3:1 benzene:ethane stoichiometry and is described in the space group [Formula: see text] with a = 15.977 (1) Å and c = 5.581 (1) Å at 90 K, with a density of 1.067 g cm(-3). The conditions under which this co-crystal forms identify it is a potential that forms from evaporation of Saturn's moon Titan's lakes, an evaporite material. PMID:27158505

  7. Structural and mechanical studies of cadmium manganese thiocyanate crystal

    NASA Astrophysics Data System (ADS)

    Manikandan, M. R.; Vijayaprasath, G.; babu, G. Anandha; Bhagavannarayan, G.; Vijayan, N.; Ravi, G.

    2012-06-01

    Single crystals of cadmium manganese thiocyanate (CMTC) have been synthesized successfully and grown by slow evaporation method. The structural perfection of the grown crystals has been analyzed by High resolution X-ray diffraction (HRXRD), which shows the crystalline perfection of the grown crystal is quite good. Optical behavior was assessed by UV-Vis analysis and found that no absorption in the UV visible region and it may be useful for second harmonic applications. The mechanical hardness of the grown crystals was studied and Vicker's microhardness, Stiffness constant was calculated.

  8. Standard Reference Material (SRM 1990) For Single Crystal Diffractometer Alignment

    PubMed Central

    Wong-Ng, W.; Siegrist, T.; DeTitta, G. T.; Finger, L. W.; Evans, H. T.; Gabe, E. J.; Enright, G. D.; Armstrong, J. T.; Levenson, M.; Cook, L. P.; Hubbard, C. R.

    2001-01-01

    An international project was successfully completed which involved two major undertakings: (1) a round-robin to demonstrate the viability of the selected standard and (2) the certification of the lattice parameters of the SRM 1990, a Standard Reference Material® for single crystal diffractometer alignment. This SRM is a set of ≈3500 units of Cr-doped Al2O3, or ruby spheres [(0.420.011 mole fraction % Cr (expanded uncertainty)]. The round-robin consisted of determination of lattice parameters of a pair of crystals: the ruby sphere as a standard, and a zeolite reference to serve as an unknown. Fifty pairs of crystals were dispatched from Hauptman-Woodward Medical Research Institute to volunteers in x-ray laboratories world-wide. A total of 45 sets of data was received from 32 laboratories. The mean unit cell parameters of the ruby spheres was found to be a=4.7608 ű0.0062 Å, and c=12.9979 ű0.020 Å (95 % intervals of the laboratory means). The source of errors of outlier data was identified. The SRM project involved the certification of lattice parameters using four well-aligned single crystal diffractometers at (Bell Laboratories) Lucent Technologies and at NRC of Canada (39 ruby spheres), the quantification of the Cr content using a combined microprobe and SEM/EDS technique, and the evaluation of the mosaicity of the ruby spheres using a double-crystal spectrometry method. A confirmation of the lattice parameters was also conducted using a Guinier-Hägg camera. Systematic corrections of thermal expansion and refraction corrections were applied. These rubies– are rhombohedral, with space group R3¯c. The certified mean unit cell parameters are a=4.76080±0.00029 Å, and c=12.99568 ű0.00087 Å (expanded uncertainty). These certified lattice parameters fall well within the results of those obtained from the international round-robin study. The Guinier-Hägg transmission measurements on five samples of powdered rubies (a=4.7610 ű0.0013 Å, and c = 12

  9. Standard Reference Material (SRM 1990) For Single Crystal Diffractometer Alignment.

    PubMed

    Wong-Ng, W; Siegrist, T; DeTitta, G T; Finger, L W; Evans, H T; Gabe, E J; Enright, G D; Armstrong, J T; Levenson, M; Cook, L P; Hubbard, C R

    2001-01-01

    An international project was successfully completed which involved two major undertakings: (1) a round-robin to demonstrate the viability of the selected standard and (2) the certification of the lattice parameters of the SRM 1990, a Standard Reference Material(®) for single crystal diffractometer alignment. This SRM is a set of ≈3500 units of Cr-doped Al2O3, or ruby spheres [(0.420.011 mole fraction % Cr (expanded uncertainty)]. The round-robin consisted of determination of lattice parameters of a pair of crystals: the ruby sphere as a standard, and a zeolite reference to serve as an unknown. Fifty pairs of crystals were dispatched from Hauptman-Woodward Medical Research Institute to volunteers in x-ray laboratories world-wide. A total of 45 sets of data was received from 32 laboratories. The mean unit cell parameters of the ruby spheres was found to be a=4.7608 ű0.0062 Å, and c=12.9979 ű0.020 Å (95 % intervals of the laboratory means). The source of errors of outlier data was identified. The SRM project involved the certification of lattice parameters using four well-aligned single crystal diffractometers at (Bell Laboratories) Lucent Technologies and at NRC of Canada (39 ruby spheres), the quantification of the Cr content using a combined microprobe and SEM/EDS technique, and the evaluation of the mosaicity of the ruby spheres using a double-crystal spectrometry method. A confirmation of the lattice parameters was also conducted using a Guinier-Hägg camera. Systematic corrections of thermal expansion and refraction corrections were applied. These rubies- are rhombohedral, with space group [Formula: see text]. The certified mean unit cell parameters are a=4.76080±0.00029 Å, and c=12.99568 ű0.00087 Å (expanded uncertainty). These certified lattice parameters fall well within the results of those obtained from the international round-robin study. The Guinier-Hägg transmission measurements on five samples of powdered rubies (a=4.7610 ű0.0013

  10. Standard Reference Material (SRM 1990) For Single Crystal Diffractometer Alignment.

    PubMed

    Wong-Ng, W; Siegrist, T; DeTitta, G T; Finger, L W; Evans, H T; Gabe, E J; Enright, G D; Armstrong, J T; Levenson, M; Cook, L P; Hubbard, C R

    2001-01-01

    An international project was successfully completed which involved two major undertakings: (1) a round-robin to demonstrate the viability of the selected standard and (2) the certification of the lattice parameters of the SRM 1990, a Standard Reference Material(®) for single crystal diffractometer alignment. This SRM is a set of ≈3500 units of Cr-doped Al2O3, or ruby spheres [(0.420.011 mole fraction % Cr (expanded uncertainty)]. The round-robin consisted of determination of lattice parameters of a pair of crystals: the ruby sphere as a standard, and a zeolite reference to serve as an unknown. Fifty pairs of crystals were dispatched from Hauptman-Woodward Medical Research Institute to volunteers in x-ray laboratories world-wide. A total of 45 sets of data was received from 32 laboratories. The mean unit cell parameters of the ruby spheres was found to be a=4.7608 ű0.0062 Å, and c=12.9979 ű0.020 Å (95 % intervals of the laboratory means). The source of errors of outlier data was identified. The SRM project involved the certification of lattice parameters using four well-aligned single crystal diffractometers at (Bell Laboratories) Lucent Technologies and at NRC of Canada (39 ruby spheres), the quantification of the Cr content using a combined microprobe and SEM/EDS technique, and the evaluation of the mosaicity of the ruby spheres using a double-crystal spectrometry method. A confirmation of the lattice parameters was also conducted using a Guinier-Hägg camera. Systematic corrections of thermal expansion and refraction corrections were applied. These rubies- are rhombohedral, with space group [Formula: see text]. The certified mean unit cell parameters are a=4.76080±0.00029 Å, and c=12.99568 ű0.00087 Å (expanded uncertainty). These certified lattice parameters fall well within the results of those obtained from the international round-robin study. The Guinier-Hägg transmission measurements on five samples of powdered rubies (a=4.7610 ű0.0013

  11. Standard Reference Material (SRM 1990) for Single Crystal Diffractometer Alignment

    USGS Publications Warehouse

    Wong-Ng, W.; Siegrist, T.; DeTitta, G.T.; Finger, L.W.; Evans, H.T.; Gabe, E.J.; Enright, G.D.; Armstrong, J.T.; Levenson, M.; Cook, L.P.; Hubbard, C.R.

    2001-01-01

    An international project was successfully completed which involved two major undertakings: (1) a round-robin to demonstrate the viability of the selected standard and (2) the certification of the lattice parameters of the SRM 1990, a Standard Reference Material?? for single crystal diffractometer alignment. This SRM is a set of ???3500 units of Cr-doped Al2O3, or ruby spheres [(0 420.011 mole fraction % Cr (expanded uncertainty)]. The round-robin consisted of determination of lattice parameters of a pair of crystals' the ruby sphere as a standard, and a zeolite reference to serve as an unknown. Fifty pairs of crystals were dispatched from Hauptman-Woodward Medical Research Institute to volunteers in x-ray laboratories world-wide. A total of 45 sets of data was received from 32 laboratories. The mean unit cell parameters of the ruby spheres was found to be a=4.7608 A?? ?? 0.0062 A??, and c=12.9979 A?? ?? 0.020 A?? (95 % intervals of the laboratory means). The source of errors of outlier data was identified. The SRM project involved the certification of lattice parameters using four well-aligned single crystal diffractometers at (Bell Laboratories) Lucent Technologies and at NRC of Canada (39 ruby spheres), the quantification of the Cr content using a combined microprobe and SEM/EDS technique, and the evaluation of the mosaicity of the ruby spheres using a double-crystal spectrometry method. A confirmation of the lattice parameters was also conducted using a Guinier-Ha??gg camera. Systematic corrections of thermal expansion and refraction corrections were applied. These rubies_ are rhombohedral, with space group R3c. The certified mean unit cell parameters are a=4.76080 ?? 0.00029 A??, and c=12 99568 A?? ?? 0.00087 A?? (expanded uncertainty). These certified lattice parameters fall well within the results of those obtained from the international round-robin study. The Guinier-Ha??gg transmission measurements on five samples of powdered rubies (a=4.7610 A?? ?? 0

  12. Graphene liquid crystal retarded percolation for new high-k materials

    PubMed Central

    Yuan, Jinkai; Luna, Alan; Neri, Wilfrid; Zakri, Cécile; Schilling, Tanja; Colin, Annie; Poulin, Philippe

    2015-01-01

    Graphene flakes with giant shape anisotropy are extensively used to establish connectedness electrical percolation in various heterogeneous systems. However, the percolation behaviour of graphene flakes has been recently predicted to be far more complicated than generally anticipated on the basis of excluded volume arguments. Here we confirm experimentally that graphene flakes self-assemble into nematic liquid crystals below the onset of percolation. The competition of percolation and liquid crystal transition provides a new route towards high-k materials. Indeed, near-percolated liquid-crystalline graphene-based composites display unprecedented dielectric properties with a dielectric constant improved by 260-fold increase as compared with the polymer matrix, while maintaining the loss tangent as low as 0.4. This performance is shown to depend on the structure of monodomains of graphene liquid-crystalline phases. Insights into how the liquid crystal phase transition interferes with percolation transition and thus alters the dielectric constant are discussed. PMID:26567720

  13. Graphene liquid crystal retarded percolation for new high-k materials

    NASA Astrophysics Data System (ADS)

    Yuan, Jinkai; Luna, Alan; Neri, Wilfrid; Zakri, Cécile; Schilling, Tanja; Colin, Annie; Poulin, Philippe

    2015-11-01

    Graphene flakes with giant shape anisotropy are extensively used to establish connectedness electrical percolation in various heterogeneous systems. However, the percolation behaviour of graphene flakes has been recently predicted to be far more complicated than generally anticipated on the basis of excluded volume arguments. Here we confirm experimentally that graphene flakes self-assemble into nematic liquid crystals below the onset of percolation. The competition of percolation and liquid crystal transition provides a new route towards high-k materials. Indeed, near-percolated liquid-crystalline graphene-based composites display unprecedented dielectric properties with a dielectric constant improved by 260-fold increase as compared with the polymer matrix, while maintaining the loss tangent as low as 0.4. This performance is shown to depend on the structure of monodomains of graphene liquid-crystalline phases. Insights into how the liquid crystal phase transition interferes with percolation transition and thus alters the dielectric constant are discussed.

  14. Growth of mesoporous materials within colloidal crystal films by spin-coating.

    PubMed

    Villaescusa, Luis A; Mihi, Agustín; Rodríguez, Isabel; García-Bennett, Alfonso E; Míguez, Hernan

    2005-10-27

    A combination of colloidal crystal planarization, stabilization, and novel infiltration techniques is used to build a bimodal porous silica film showing order at both the micron and the nanometer length scale. An infiltration method based on the spin-coating of the mesophase precursor onto a three-dimensional polystyrene colloidal crystal film allows a nanometer control tuning of the filling fraction of the mesoporous phase while preserving the optical quality of the template. These materials combine a high specific surface arising from the nanopores with increased mass transport and photonic crystal properties provided by the order of the macropores. Optical Bragg diffraction from these type of hierarchically ordered oxides is observed, allowing performing of optical monitoring of the different processes involved in the formation of the bimodal silica structure.

  15. Graphene liquid crystal retarded percolation for new high-k materials.

    PubMed

    Yuan, Jinkai; Luna, Alan; Neri, Wilfrid; Zakri, Cécile; Schilling, Tanja; Colin, Annie; Poulin, Philippe

    2015-11-16

    Graphene flakes with giant shape anisotropy are extensively used to establish connectedness electrical percolation in various heterogeneous systems. However, the percolation behaviour of graphene flakes has been recently predicted to be far more complicated than generally anticipated on the basis of excluded volume arguments. Here we confirm experimentally that graphene flakes self-assemble into nematic liquid crystals below the onset of percolation. The competition of percolation and liquid crystal transition provides a new route towards high-k materials. Indeed, near-percolated liquid-crystalline graphene-based composites display unprecedented dielectric properties with a dielectric constant improved by 260-fold increase as compared with the polymer matrix, while maintaining the loss tangent as low as 0.4. This performance is shown to depend on the structure of monodomains of graphene liquid-crystalline phases. Insights into how the liquid crystal phase transition interferes with percolation transition and thus alters the dielectric constant are discussed.

  16. Growth of mesoporous materials within colloidal crystal films by spin-coating.

    PubMed

    Villaescusa, Luis A; Mihi, Agustín; Rodríguez, Isabel; García-Bennett, Alfonso E; Míguez, Hernan

    2005-10-27

    A combination of colloidal crystal planarization, stabilization, and novel infiltration techniques is used to build a bimodal porous silica film showing order at both the micron and the nanometer length scale. An infiltration method based on the spin-coating of the mesophase precursor onto a three-dimensional polystyrene colloidal crystal film allows a nanometer control tuning of the filling fraction of the mesoporous phase while preserving the optical quality of the template. These materials combine a high specific surface arising from the nanopores with increased mass transport and photonic crystal properties provided by the order of the macropores. Optical Bragg diffraction from these type of hierarchically ordered oxides is observed, allowing performing of optical monitoring of the different processes involved in the formation of the bimodal silica structure. PMID:16853540

  17. Method and structure for passivating semiconductor material

    DOEpatents

    Pankove, Jacques I.

    1981-01-01

    A structure for passivating semiconductor material comprises a substrate of crystalline semiconductor material, a relatively thin film of carbon disposed on a surface of the crystalline material, and a layer of hydrogenated amorphous silicon deposited on the carbon film.

  18. Molecular structures and crystal packings of 2-styrylquinoxaline derivatives

    NASA Astrophysics Data System (ADS)

    Kuz'mina, L. G.; Sitin, A. G.; Gulakova, E. N.; Fedorova, O. A.; Lermontova, E. Kh.; Churakov, A. V.

    2012-01-01

    The crystal and molecular structures of 2-styrylquinoxaline derivatives with different substituents in the styryl fragment are determined. The degree of planarity of the molecules studied varies in a very wide range, from 1.7° to 33.5°. In the ethylene fragment, the double bond is essentially localized. The bicycle-pedal disordering of the ethylene fragment is found in the crystals of the methoxy and oxyacetyl derivatives of 2-styrylquinoxaline. None of the packings contains packing motifs favorable for the photocycloaddition (PCA) reaction with single crystal retention. The crystal packings of these compounds and that of 2-(4-methylstyryl)quinoxaline are characterized by a stacking motif of the head-to-head type, which eliminates the possibility of PCA taking place with single crystal retention but is suitable for this reaction in polycrystalline films. The crystal packing of 2-(3,4-dimethoxystyryl)quinoxaline does not contain elements with stacking interactions.

  19. Finite particle size drives defect-mediated domain structures in strongly confined colloidal liquid crystals

    NASA Astrophysics Data System (ADS)

    Gârlea, Ioana C.; Mulder, Pieter; Alvarado, José; Dammone, Oliver; Aarts, Dirk G. A. L.; Lettinga, M. Pavlik; Koenderink, Gijsje H.; Mulder, Bela M.

    2016-06-01

    When liquid crystals are confined to finite volumes, the competition between the surface anchoring imposed by the boundaries and the intrinsic orientational symmetry-breaking of these materials gives rise to a host of intriguing phenomena involving topological defect structures. For synthetic molecular mesogens, like the ones used in liquid-crystal displays, these defect structures are independent of the size of the molecules and well described by continuum theories. In contrast, colloidal systems such as carbon nanotubes and biopolymers have micron-sized lengths, so continuum descriptions are expected to break down under strong confinement conditions. Here, we show, by a combination of computer simulations and experiments with virus particles in tailor-made disk- and annulus-shaped microchambers, that strong confinement of colloidal liquid crystals leads to novel defect-stabilized symmetrical domain structures. These finite-size effects point to a potential for designing optically active microstructures, exploiting the as yet unexplored regime of highly confined liquid crystals.

  20. A comparative study on the crystal structure of bicycle analogues to the natural phytotoxin helminthosporins

    NASA Astrophysics Data System (ADS)

    Barbosa, Luiz Cláudio de Almeida; Teixeira, Robson Ricardo; Nogueira, Leonardo Brandão; Maltha, Celia Regina Alvares; Doriguetto, Antônio Carlos; Martins, Felipe Terra

    2016-02-01

    Herein we described structural insights of a series of analogues to helminthosporin phytotoxins. The key reaction used to prepare the compounds corresponded to the [3 + 4] cycloaddition between the oxyallyl cation generated from 2,4-dibromopentan-3-one and different furans. Their structures were confirmed upon IR, NMR and X-ray diffraction analyses. While bicycles 7, 8 and 9 crystallize in the centrosymmetric monoclinic space group P21/c, compound 10 was solved in the noncentrosymmetric orthorhombic space group P212121. The solid materials obtained were shown to be racemic crystals (7, 8, 9) or racemic conglomerate (10). In all compounds, there is formation of a bicycle featured by fused tetrahydropyranone and 2,5-dihydrofuran rings. They adopt chair and envelope conformations, respectively. Crystal packing of all compounds is stabilized through C-H•••O contacts. Conformational aspects as well as similarities and differences among the crystal structures of the synthesized analogues are discussed.

  1. Electric field generation of Skyrmion-like structures in a nematic liquid crystal.

    PubMed

    Cattaneo, Laura; Kos, Žiga; Savoini, Matteo; Kouwer, Paul; Rowan, Alan; Ravnik, Miha; Muševič, Igor; Rasing, Theo

    2016-01-21

    Skyrmions are particle-like topological objects that are increasingly drawing attention in condensed matter physics, where they are connected to inversion symmetry breaking and chirality. Here we report the generation of stable Skyrmion-like structures in a thin nematic liquid crystal film on chemically patterned patchy surfaces. Using the interplay of material elasticity and surface boundary conditions, we use a strong electric field to quench the nematic liquid crystal from a fully aligned phase to vortex-like nematic liquid crystal structures, centered on patterned patches, which carry two different sorts of topological defects. Numerical calculations reveal that these are Skyrmion-like structures, seeded from the surface boojum topological defects and swirling towards the second confining surface. These observations, supported by numerical methods, demonstrate the possibility to generate, manipulate and study Skyrmion-like objects in nematic liquid crystals on patterned surfaces. PMID:26549212

  2. Finite particle size drives defect-mediated domain structures in strongly confined colloidal liquid crystals.

    PubMed

    Gârlea, Ioana C; Mulder, Pieter; Alvarado, José; Dammone, Oliver; Aarts, Dirk G A L; Lettinga, M Pavlik; Koenderink, Gijsje H; Mulder, Bela M

    2016-06-29

    When liquid crystals are confined to finite volumes, the competition between the surface anchoring imposed by the boundaries and the intrinsic orientational symmetry-breaking of these materials gives rise to a host of intriguing phenomena involving topological defect structures. For synthetic molecular mesogens, like the ones used in liquid-crystal displays, these defect structures are independent of the size of the molecules and well described by continuum theories. In contrast, colloidal systems such as carbon nanotubes and biopolymers have micron-sized lengths, so continuum descriptions are expected to break down under strong confinement conditions. Here, we show, by a combination of computer simulations and experiments with virus particles in tailor-made disk- and annulus-shaped microchambers, that strong confinement of colloidal liquid crystals leads to novel defect-stabilized symmetrical domain structures. These finite-size effects point to a potential for designing optically active microstructures, exploiting the as yet unexplored regime of highly confined liquid crystals.

  3. Single-crystal X-ray diffraction studies on structural transformations of porous coordination polymers.

    PubMed

    Zhang, Jie-Peng; Liao, Pei-Qin; Zhou, Hao-Long; Lin, Rui-Biao; Chen, Xiao-Ming

    2014-08-21

    X-Ray single-crystal diffraction has been the most straightforward and important technique in structural determination of crystalline materials for understanding their structure-property relationships. This powerful tool can be used to directly visualize the precise and detailed structural information of porous coordination polymers or metal-organic frameworks at different states, which are unique for their flexible host frameworks compared with conventional adsorbents. With a series of selected recent examples, this review gives a brief overview of single-crystal X-ray diffraction studies and single-crystal to single-crystal transformations of porous coordination polymers under various chemical and physical stimuli such as solvent and gas sorption/desorption/exchange, chemical reaction and temperature change.

  4. Structure of cleaved (001) USb2 single crystal

    SciTech Connect

    Chen, Shao-ping; Hawley, Marilyn; Bauer, Eric D; Stockum, Phil B; Manoharan, Hari C

    2009-01-01

    We have achieved what we believe to be the first atomic resolution STM images for a uranium compound taken at room temperature. The a, b, and c lattice parameters in the images confirm that the USb{sub 2} crystals cleave on the (001) basal plane as expected. The a and b dimensions were equal, with the atoms arranged in a cubic pattern. Our calculations indicate a symmetric cut between Sb planes to be the most favorable cleavage plane and U atoms to be responsible for most of the DOS measured by STM. Some strange features observed in the STM will be discussed in conjunction with ab initio calculations. The purpose of this work is to demonstrate the power of scanning tunneling microscopy (STM) techniques combined with a theoretical underpinning to determine the surface atomic structure and properties of actinide materials, such as the quasi 2-dimensional uranium dipnictide USb{sub 2} single crystal, thereby contributing to the understanding of their surface structural and electronic properties. The members of this interesting UX{sub 2} (X=P, As, Sb, Bi) series of compounds display dual localized and itinerant 5f electron behavior within the same compound due to the hybridization of the 5f orbitals with the conduction band. With the exception of UO{sub 2}, which has to be studied at elevated temperature to generate enough carriers for STM imaging, STM techniques have not been applied successfully to the characterization of the surface atomic structure of any other single crystal actinide compound, to the best of our knowledge. However, STM has been used to a limited extent for the study of some cerium compounds. STM probes electronic properties at the atomic level and can directly provide information about the local density of filled and empty states (LDOS) states simultaneously. A STM topograph provides the local atomic arrangement and spacing of the atoms on the surface, local defect structures (e.g. steps, vacancies, and kink sites) and the presence of contaminants

  5. Recovery of valuable materials from waste liquid crystal display panel.

    PubMed

    Li, Jinhui; Gao, Song; Duan, Huabo; Liu, Lili

    2009-07-01

    Associated with the rapid development of the information and electronic industry, liquid crystal displays (LCDs) have been increasingly sold as displays. However, during the discarding at their end-of-life stage, significant environmental hazards, impacts on health and a loss of resources may occur, if the scraps are not managed in an appropriate way. In order to improve the efficiency of the recovery of valuable materials from waste LCDs panel in an environmentally sound manner, this study presents a combined recycling technology process on the basis of manual dismantling and chemical treatment of LCDs. Three key processes of this technology have been studied, including the separation of LCD polarizing film by thermal shock method the removal of liquid crystals between the glass substrates by the ultrasonic cleaning, and the recovery of indium metal from glass by dissolution. The results show that valuable materials (e.g. indium) and harmful substances (e.g. liquid crystals) could be efficiently recovered or separated through above-mentioned combined technology. The optimal conditions are: (1) the peak temperature of thermal shock to separate polarizing film, ranges from 230 to 240 degrees C, where pyrolysis could be avoided; (2) the ultrasonic-assisted cleaning was most efficient at a frequency of 40 KHz (P = 40 W) and the exposure of the substrate to industrial detergents for 10 min; and (3) indium separation from glass in a mix of concentrated hydrochloric acid at 38% and nitric acid at 69% (HCl:HNO(3):H(2)O = 45:5:50, volume ratio). The indium separation process was conducted with an exposure time of 30 min at a constant temperature of 60 degrees C.

  6. Recovery of valuable materials from waste liquid crystal display panel

    SciTech Connect

    Li Jinhui Gao Song; Duan Huabo; Liu Lili

    2009-07-15

    Associated with the rapid development of the information and electronic industry, liquid crystal displays (LCDs) have been increasingly sold as displays. However, during the discarding at their end-of-life stage, significant environmental hazards, impacts on health and a loss of resources may occur, if the scraps are not managed in an appropriate way. In order to improve the efficiency of the recovery of valuable materials from waste LCDs panel in an environmentally sound manner, this study presents a combined recycling technology process on the basis of manual dismantling and chemical treatment of LCDs. Three key processes of this technology have been studied, including the separation of LCD polarizing film by thermal shock method the removal of liquid crystals between the glass substrates by the ultrasonic cleaning, and the recovery of indium metal from glass by dissolution. The results show that valuable materials (e.g. indium) and harmful substances (e.g. liquid crystals) could be efficiently recovered or separated through above-mentioned combined technology. The optimal conditions are: (1) the peak temperature of thermal shock to separate polarizing film, ranges from 230 to 240 deg. C, where pyrolysis could be avoided; (2) the ultrasonic-assisted cleaning was most efficient at a frequency of 40 KHz (P = 40 W) and the exposure of the substrate to industrial detergents for 10 min; and (3) indium separation from glass in a mix of concentrated hydrochloric acid at 38% and nitric acid at 69% (HCl:HNO{sub 3}:H{sub 2}O = 45:5:50, volume ratio). The indium separation process was conducted with an exposure time of 30 min at a constant temperature of 60 deg. C.

  7. Tuning the magnetic anisotropy in single-layer crystal structures

    NASA Astrophysics Data System (ADS)

    Torun, E.; Sahin, H.; Bacaksiz, C.; Senger, R. T.; Peeters, F. M.

    2015-09-01

    The effect of an applied electric field and the effect of charging are investigated on the magnetic anisotropy (MA) of various stable two-dimensional (2D) crystals such as graphene, FeCl2, graphone, fluorographene, and MoTe2 using first-principles calculations. We found that the magnetocrystalline anisotropy energy of Co-on-graphene and Os-doped-MoTe2 systems change linearly with electric field, opening the possibility of electric field tuning MA of these compounds. In addition, charging can rotate the easy-axis direction of Co-on-graphene and Os-doped-MoTe2 systems from the out-of-plane (in-plane) to in-plane (out-of-plane) direction. The tunable MA of the studied materials is crucial for nanoscale electronic technologies such as data storage and spintronics devices. Our results show that controlling the MA of the mentioned 2D crystal structures can be realized in various ways, and this can lead to the emergence of a wide range of potential applications where the tuning and switching of magnetic functionalities are important.

  8. Crystal structure of a methimazole-based ionic liquid.

    PubMed

    Gaitor, Jamie C; Zayas, Manuel Sanchez; Myrthil, Darrel J; White, Frankie; Hendrich, Jeffrey M; Sykora, Richard E; O'Brien, Richard A; Reilly, John T; Mirjafari, Arsalan

    2015-12-01

    The structure of 1-methyl-2-(prop-2-en-1-ylsulfan-yl)-1H-imidazol-3-ium bromide, C7H11N2S(+)·Br(-), has monoclinic (P21/c) symmetry. In the crystal, the components are linked by N-H⋯Br and C-H⋯Br hydrogen bonds. The crystal structure of the title compound undeniably proves that methimazole reacts through the thione tautomer, rather than the thiol tautomer in this system. PMID:26870468

  9. The Crystal and Molecular Structure of Dianhydrogossypol

    Technology Transfer Automated Retrieval System (TEKTRAN)

    Dianhydrogossypol (4,4'-dihydroxy-5,5'-diisopropyl-7,7'-dimethyl-bis(3H-naphtho[1,8-bc]furan-3-one)) was made by refluxing gossypol in m-xylene. Proton NMR confirmed that complete conversion was achieved over several hours. Single crystals were obtained by slow evaporation of the product from dichl...

  10. Research on the large band gaps in multilayer radial phononic crystal structure

    NASA Astrophysics Data System (ADS)

    Gao, Nansha; Wu, Jiu Hui; Guan, Dong

    2016-04-01

    In this paper, we study the band gaps (BGs) of new proposed radial phononic crystal (RPC) structure composed of multilayer sections. The band structure, transmission spectra and eigenmode displacement fields of the multilayer RPC are calculated by using finite element method (FEM). Due to the vibration coupling effects between thin circular plate and intermediate mass, the RPC structure can exhibit large BGs, which can be effectively shifted by changing the different geometry values. This study shows that multilayer RPC can unfold larger and lower BGs than traditional phononic crystals (PCs) and RPC can be composed of single material.

  11. Gallium arsenide single crystal solar cell structure and method of making

    NASA Technical Reports Server (NTRS)

    Stirn, Richard J. (Inventor)

    1983-01-01

    A production method and structure for a thin-film GaAs crystal for a solar cell on a single-crystal silicon substrate (10) comprising the steps of growing a single-crystal interlayer (12) of material having a closer match in lattice and thermal expansion with single-crystal GaAs than the single-crystal silicon of the substrate, and epitaxially growing a single-crystal film (14) on the interlayer. The material of the interlayer may be germanium or graded germanium-silicon alloy, with low germanium content at the silicon substrate interface, and high germanium content at the upper surface. The surface of the interface layer (12) is annealed for recrystallization by a pulsed beam of energy (laser or electron) prior to growing the interlayer. The solar cell structure may be grown as a single-crystal n.sup.+ /p shallow homojunction film or as a p/n or n/p junction film. A Ga(Al)AS heteroface film may be grown over the GaAs film.

  12. Synthesis, growth, structure determination and optical properties of chalcone derivative single crystal

    SciTech Connect

    Karthi, S. Girija, E. K.

    2014-04-24

    Acquiring large nonlinear optical (NLO) efficient organic material is essential for the development of optoelectronics and photonic devices. Chalcone is the donor - Π - acceptor - Π - donor (D-Π-A-Π-D) type conjugated molecule with appreciable hyperpolarizability of potential interest in NLO applications. The addition of vinyl and electron donor groups in the chalcone molecule may enhance the second harmonic generation (SHG) efficiency. Here we report the synthesis, crystal growth and characterization of a chalcone derivative 1-(4-methylphenyl)-5-(4-methoxyphenyl)-penta-2,4-dien-1-one (MPMPP). The MPMPP crystal was grown by slow evaporation solution growth technique from acetone. The grown crystal structure was studied by single crystal X-ray diffraction. The SHG efficiency of the grown crystal was determined by Kurtz and Perry method.

  13. Synthesis, growth, structure determination and optical properties of chalcone derivative single crystal

    NASA Astrophysics Data System (ADS)

    Karthi, S.; Girija, E. K.

    2014-04-01

    Acquiring large nonlinear optical (NLO) efficient organic material is essential for the development of optoelectronics and photonic devices. Chalcone is the donor - Π - acceptor - Π - donor (D-Π-A-Π-D) type conjugated molecule with appreciable hyperpolarizability of potential interest in NLO applications. The addition of vinyl and electron donor groups in the chalcone molecule may enhance the second harmonic generation (SHG) efficiency. Here we report the synthesis, crystal growth and characterization of a chalcone derivative 1-(4-methylphenyl)-5-(4-methoxyphenyl)-penta-2,4-dien-1-one (MPMPP). The MPMPP crystal was grown by slow evaporation solution growth technique from acetone. The grown crystal structure was studied by single crystal X-ray diffraction. The SHG efficiency of the grown crystal was determined by Kurtz and Perry method.

  14. Effective second-order susceptibility in photonic crystals mode of centrosymmetric materials

    NASA Astrophysics Data System (ADS)

    Feigel, A.; Kotler, Z.; Sfez, B.

    2002-02-01

    A technique for obtaining efficient bulk second-order susceptibility in noncentrosymmetric photonic crystals (PC) made of centrosymmetric materials is discussed. The effect is based on the electric quadrupole effect, strong electromagnetic mode deformation, and nonhomogeneous contribution to volume polarization from different parts of the PC. The required symmetry breaking is introduced on the macroscale of the PC unit cell. The obtained structural χ(2)str is comparable with the second-order susceptibility of ordinary nonlinear materials. Phase matching can be achieved by introducing symmetry modulation (quasi-phase-matching) during fabrication of the PC.

  15. High-throughput screening for thermoelectric sulphides by using crystal structure features as descriptors

    NASA Astrophysics Data System (ADS)

    Zhang, Ruizhi; Du, Baoli; Chen, Kan; Reece, Mike; Materials Research Insititute Team

    With the increasing computational power and reliable databases, high-throughput screening is playing a more and more important role in the search of new thermoelectric materials. Rather than the well established density functional theory (DFT) calculation based methods, we propose an alternative approach to screen for new TE materials: using crystal structural features as 'descriptors'. We show that a non-distorted transition metal sulphide polyhedral network can be a good descriptor for high power factor according to crystal filed theory. By using Cu/S containing compounds as an example, 1600+ Cu/S containing entries in the Inorganic Crystal Structure Database (ICSD) were screened, and of those 84 phases are identified as promising thermoelectric materials. The screening results are validated by both electronic structure calculations and experimental results from the literature. We also fabricated some new compounds to test our screening results. Another advantage of using crystal structure features as descriptors is that we can easily establish structural relationships between the identified phases. Based on this, two material design approaches are discussed: 1) High-pressure synthesis of metastable phase; 2) In-situ 2-phase composites with coherent interface. This work was supported by a Marie Curie International Incoming Fellowship of the European Community Human Potential Program.

  16. Membrane protein structures without crystals, by single particle electron cryomicroscopy

    PubMed Central

    Vinothkumar, Kutti R

    2015-01-01

    It is an exciting period in membrane protein structural biology with a number of medically important protein structures determined at a rapid pace. However, two major hurdles still remain in the structural biology of membrane proteins. One is the inability to obtain large amounts of protein for crystallization and the other is the failure to get well-diffracting crystals. With single particle electron cryomicroscopy, both these problems can be overcome and high-resolution structures of membrane proteins and other labile protein complexes can be obtained with very little protein and without the need for crystals. In this review, I highlight recent advances in electron microscopy, detectors and software, which have allowed determination of medium to high-resolution structures of membrane proteins and complexes that have been difficult to study by other structural biological techniques. PMID:26435463

  17. Crystal structure of actinide metals at high compression

    SciTech Connect

    Fast, L.; Soederlind, P.

    1995-08-01

    The crystal structures of some light actinide metals are studied theoretically as a function of applied pressure. The first principles electronic structure theory is formulated in the framework of density functional theory, with the gradient corrected local density approximation of the exchange-correlation functional. The light actinide metals are shown to be well described as itinerant (metallic) f-electron metals and generally, they display a crystal structure which have, in agreement with previous theoretical suggestions, increasing degree of symmetry and closed-packing upon compression. The theoretical calculations agree well with available experimental data. At very high compression, the theory predicts closed-packed structures such as the fcc or the hcp structures or the nearly closed-packed bcc structure for the light actinide metals. A simple canonical band picture is presented to explain in which particular closed-packed form these metals will crystallize at ultra-high pressure.

  18. Material Flows in an Active Nematic Liquid Crystal

    NASA Astrophysics Data System (ADS)

    Decamp, Stephen; Redner, Gabriel; Baskaran, Aparna; Hagan, Michael; Dogic, Zvonimir

    Active matter systems are composed of energy consuming constituent components which drive far-from-equilibrium dynamics. As such, active materials exhibit energetic states which would be unfavorable in passive, equilibrium materials. We study one such material; an active nematic liquid crystal which exists in a dynamical steady state where +/-1/2 defects are continuously generated and annihilated at a constant rate. The active nematic is composed of micron-sized microtubule filaments which are highly concentrated into a quasi-2D film that resides on an oil-water interface. Kinesin motor proteins drive inter-filament sliding which results in net extensile motion of the microtubule film. Notably, we find a mesophase in which motile +1/2 defects, acquire system-spanning orientational order. Currently, we are tracking material flows generated by the active stresses in the system to measure length scales at which energy is dissipated, and to measure the relation between internally generated flows and bend in the nematic field.

  19. Crystal engineering of energetic materials: co-crystals of Ethylenedinitramine (EDNA) with modified performance and improved chemical stability.

    PubMed

    Aakeröy, Christer B; Wijethunga, Tharanga K; Desper, John

    2015-07-27

    In the area of energetic materials, co-crystallization is emerging as a new technology for modifying or enhancing the properties of existing energetic substances. Ethylenedinitramine (EDNA) is a known energetic material which requires attention partly due to its chemical instability originating with its two highly acidic protons. In order to stabilize EDNA, a co-crystallization approach targeting the acidic protons using a series of co-crystallizing agents with suitable hydrogen-bond acceptors was employed. Fifteen attempted co-crystallizations resulted in eight successful outcomes and six of these were crystallographically characterized and all showed evidence of hydrogen bonds to the intended protons. Calculated detonation properties and experimental thermal and impact data for the co-crystals were obtained and compared with those of pure EDNA. The co-crystal of EDNA and 1,2-bis(4-pyridyl)ethylene was recognized as a more thermally stable alternative to EDNA while the co-crystal of EDNA and pyrazine N,N'-dioxide showed comparable detonation strengths (and much improved chemical stability) compared with that of EDNA. The co-crystals EDNA:4,4'-bipyridine and EDNA:pyrazine N,N'-dioxide were found to be about 50 % less impact sensitive than EDNA, all of which illustrate how co-crystallizations can be utilized for successfully modifying specific aspects of energetic materials.

  20. New alkali metal diphosphates how materials to preserve the security of the environment: CsNaCu(P2O7), Rb2Cu(P2O7) and CsNaCo(P2O7) synthesis and crystal structure determination

    NASA Astrophysics Data System (ADS)

    Chernyatieva, Anastasiya; Filatova, Alyona; Spiridonova, Dariya; Krivovichev, Sergey

    2013-04-01

    In this work we describe preliminary results of the synthesis and of a crystal-chemical study of synthetic phosphates with transition metals. Due to the increasing requirements for environmental safety specialists from various industries, we are searching for sustainable forms of immobilization of hazardous waste during storage. We are also developing a component-based waste for new materials. In our continued exploratory synthesis of compounds containing transition-metals, we were able to produce the new diphosphate phases CsNaCu(P2O7), Rb2Cu(P2O7) and CsNaCo(P2O7). A crystal chemical study has allowed us to identify new phosphates. Crystals of CsNaCu(P2O7) (Phase 1) is orthorhombic, crystallizes in space group Pmn21, with a = 5.147(8), b = 15.126(2), c = 9.717(2) Å, V = 756.20 Å3, R1 = 0.066 and Rb2Cu(P2O7) (Phase 2) is orthorhombic as well, crystallizes in space group Pmcn, with a = 5.183(8), b = 10.096(1), c = 15.146(3) Å, V = 793.55 Å3, R1 = 0.063, they have been obtained by high-temperature reaction of RbNO3, CsNO3, Cu(NO3)2, NaOH and (NH4)4P2O7. Synthetic crystals of the phosphate of copper and rubidium were studied in detail by us on the structures of Rb2Cu(P2O7) and Rb2Cu3(P2O7)2 - new alkali metal copper diphosphates (CHERNYATIEVA et al., 2008). Here we report the synthesis, the structure and the properties of the title compounds and we compare these phases with the previously discovered K2CuP2O7 (ELMAADI et al., 1995) and CsNaMnP2O7 (HUANG et al., 1998). These structures crystallize in other space groups, although their structures are also based on 2-D layers, formed by P2O7 groups combined with polyhedra of the transition metals (CHERNYATIEVA et al., 2012). A crystal chemical study has allowed us to identify even new diphosphates CsNaCu(P2O7) (Phase 3). Crystals of CsNaCoP2O7 is monoclinic, space group P 21/n, with a = 7,424(2), b = 7,648(1), c = 12,931(3)Å, β = 90,71(2)° , V = 734.2(3) Å3 and R1 = 0.060. The structure is based framework of Co

  1. Theoretical exploration of various lithium peroxide crystal structures in a Li-air battery

    DOE PAGESBeta

    Lau, Kah; Qiu, Dantong; Luo, Xiangyi; Greeley, Jeffrey; Curtiss, Larry; Lu, Jun; Amine, Khalil

    2015-01-14

    We describe a series of metastable Li₂O₂ crystal structures involving different orientations and displacements of the O₂²⁻ peroxy ions based on the known Li₂O₂ crystal structure. Within the vicinity of the chemical potential ΔG ~ 0.20 eV/Li from the thermodynamic ground state of the Li₂O₂ crystal structure (i.e., Föppl structure), all of these newly found metastable Li₂O₂ crystal structures are found to be insulating and high-k materials, and they have a common unique signature of an O₂²⁻ O-O vibration mode (ω ~ 799–865 cm⁻¹), which is in the range of that commonly observed in Li-air battery experiments, regardless of themore » random O₂²⁻ orientations and the symmetry in the crystal lattice. From XRD patterns analysis, the commercially available Li₂O₂ powder is confirmed to be the thermodynamic ground state Föppl-like structure. However, for Li₂O₂ compounds that are grown electrochemically under the environment of Li-O₂ cells, we found that the XRD patterns alone are not sufficient for structural identification of these metastable Li₂O₂ crystalline phases due to the poor crystallinity of the sample. In addition, the commonly known Raman signal of O₂²⁻ vibration mode is also found to be insufficient to validate the possible existence of these newly predicted Li₂O₂ crystal structures, as all of them similarly share the similar O₂²⁻ vibration mode. However considering that the discharge voltage in most Li-O₂ cells are typically several tenths of an eV below the thermodynamic equilibrium for the formation of ground state Föppl structure, the formation of these metastable Li₂O₂ crystal structures appears to be thermodynamically feasible.« less

  2. Theoretical exploration of various lithium peroxide crystal structures in a Li-air battery

    SciTech Connect

    Lau, Kah; Qiu, Dantong; Luo, Xiangyi; Greeley, Jeffrey; Curtiss, Larry; Lu, Jun; Amine, Khalil

    2015-01-14

    We describe a series of metastable Li₂O₂ crystal structures involving different orientations and displacements of the O₂²⁻ peroxy ions based on the known Li₂O₂ crystal structure. Within the vicinity of the chemical potential ΔG ~ 0.20 eV/Li from the thermodynamic ground state of the Li₂O₂ crystal structure (i.e., Föppl structure), all of these newly found metastable Li₂O₂ crystal structures are found to be insulating and high-k materials, and they have a common unique signature of an O₂²⁻ O-O vibration mode (ω ~ 799–865 cm⁻¹), which is in the range of that commonly observed in Li-air battery experiments, regardless of the random O₂²⁻ orientations and the symmetry in the crystal lattice. From XRD patterns analysis, the commercially available Li₂O₂ powder is confirmed to be the thermodynamic ground state Föppl-like structure. However, for Li₂O₂ compounds that are grown electrochemically under the environment of Li-O₂ cells, we found that the XRD patterns alone are not sufficient for structural identification of these metastable Li₂O₂ crystalline phases due to the poor crystallinity of the sample. In addition, the commonly known Raman signal of O₂²⁻ vibration mode is also found to be insufficient to validate the possible existence of these newly predicted Li₂O₂ crystal structures, as all of them similarly share the similar O₂²⁻ vibration mode. However considering that the discharge voltage in most Li-O₂ cells are typically several tenths of an eV below the thermodynamic equilibrium for the formation of ground state Föppl structure, the formation of these metastable Li₂O₂ crystal structures appears to be thermodynamically feasible.

  3. Radiation effects on structural materials

    SciTech Connect

    Ghoniem, N.M.

    1991-06-28

    This report discusses the following topics on the effect radiation has on thermonuclear reactor materials: Atomic Displacements; Microstructure Evolution; Materials Engineering, Mechanics, and Design; Research on Low-Activation Steels; and Research Motivated by Grant Support.

  4. Crystal structure of Bacillus anthracis transpeptidase enzyme CapD.

    SciTech Connect

    Wu, R.; Richter, S.; Zhang, R.; Anderson, V. J.; Missiakas, D.; Joachimiak, A.; Biosciences Division; Univ. of Chicago

    2009-09-04

    Bacillus anthracis elaborates a poly-{gamma}-d-glutamic acid capsule that protects bacilli from phagocytic killing during infection. The enzyme CapD generates amide bonds with peptidoglycan cross-bridges to anchor capsular material within the cell wall envelope of B. anthracis. The capsular biosynthetic pathway is essential for virulence during anthrax infections and can be targeted for anti-infective inhibition with small molecules. Here, we present the crystal structures of the {gamma}-glutamyltranspeptidase CapD with and without {alpha}-l-Glu-l-Glu dipeptide, a non-hydrolyzable analog of poly-{gamma}-d-glutamic acid, in the active site. Purified CapD displays transpeptidation activity in vitro, and its structure reveals an active site broadly accessible for poly-{gamma}-glutamate binding and processing. Using structural and biochemical information, we derive a mechanistic model for CapD catalysis whereby Pro{sup 427}, Gly{sup 428}, and Gly{sup 429} activate the catalytic residue of the enzyme, Thr{sup 352}, and stabilize an oxyanion hole via main chain amide hydrogen bonds.

  5. Growth, characterization, and crystal structure of a new chalcone derivative single crystal

    NASA Astrophysics Data System (ADS)

    Shettigar, Venkataraya; Dharmaprakash, S. M.

    2006-09-01

    A new organic nonlinear optical (NLO) chalcone derivative viz.1- ( 4- methoxyphenyl )-3- (3,4 - dimethoxy phenyl ) - 2 - propene-1-one, has been synthesized by Claisen-Schmidt condensation method. The synthesized compound was purified by repeated recrystallization process. To confirm the identity of the synthesized compound, FTIR spectra was recorded and various functional groups present were identified. NMR spectra were recorded for structural identity and purity confirmation of the synthesized compound. Good quality single crystals were grown by solvent evaporation and slow cooling technique using acetone as solvent. The grown crystals were characterized by UV-Visible , differential thermal analysis and linear refractive index measurement. The hardness of the crystal was determined using Vicker's indentation method. The single crystal structure analysis of the crystal was performed and it is found that the crystal belongs to monoclinic system with space group P2 I. The powder second harmonic generation(SHG)frequency conversion efficiency of the crystal was determined using Nd: YAG laser(λ = 1064nm)and it is 15 times that of Urea.

  6. Crystal structure of the co-crystal butyl-paraben-isonicotinamide (1/1).

    PubMed

    Bhardwaj, Rajni M; Yang, Huaiyu; Florence, Alastair J

    2016-01-01

    The title 1:1 co-crystal, C11H14O3·C6H6N2O [systematic name: butyl 4-hy-droxy-benzoate-isonicotinamide (1/1)], crystallizes with one mol-ecule of butyl-paraben (BPN) and one mol-ecule of isonicotinamide (ISN) in the asymmetric unit. In the crystal, BPN and ISN mol-ecules form hydrogen-bonded (O-H⋯N and N-H⋯O) dimers of paired BPN and ISN mol-ecules. These dimers are further connected to each other via N-H⋯O=C hydrogen bonds, creating ribbons in [011] which further stack along the a axis to form a layered structure with short C⋯C contacts of 3.285 (3) Å. Packing inter-actions within the crystal structure were assessed using PIXEL calculations. PMID:26870584

  7. Crystal structure of the co-crystal butyl­paraben–isonicotinamide (1/1)

    PubMed Central

    Bhardwaj, Rajni M.; Yang, Huaiyu; Florence, Alastair J.

    2016-01-01

    The title 1:1 co-crystal, C11H14O3·C6H6N2O [systematic name: butyl 4-hy­droxy­benzoate–isonicotinamide (1/1)], crystallizes with one mol­ecule of butyl­paraben (BPN) and one mol­ecule of isonicotinamide (ISN) in the asymmetric unit. In the crystal, BPN and ISN mol­ecules form hydrogen-bonded (O—H⋯N and N—H⋯O) dimers of paired BPN and ISN mol­ecules. These dimers are further connected to each other via N—H⋯O=C hydrogen bonds, creating ribbons in [011] which further stack along the a axis to form a layered structure with short C⋯C contacts of 3.285 (3) Å. Packing inter­actions within the crystal structure were assessed using PIXEL calculations. PMID:26870584

  8. Crystal structure of the co-crystal butyl-paraben-isonicotinamide (1/1).

    PubMed

    Bhardwaj, Rajni M; Yang, Huaiyu; Florence, Alastair J

    2016-01-01

    The title 1:1 co-crystal, C11H14O3·C6H6N2O [systematic name: butyl 4-hy-droxy-benzoate-isonicotinamide (1/1)], crystallizes with one mol-ecule of butyl-paraben (BPN) and one mol-ecule of isonicotinamide (ISN) in the asymmetric unit. In the crystal, BPN and ISN mol-ecules form hydrogen-bonded (O-H⋯N and N-H⋯O) dimers of paired BPN and ISN mol-ecules. These dimers are further connected to each other via N-H⋯O=C hydrogen bonds, creating ribbons in [011] which further stack along the a axis to form a layered structure with short C⋯C contacts of 3.285 (3) Å. Packing inter-actions within the crystal structure were assessed using PIXEL calculations.

  9. Predicting inclusion behaviour and framework structures in organic crystals.

    PubMed

    Cruz-Cabeza, Aurora J; Day, Graeme M; Jones, William

    2009-12-01

    We have used well-established computational methods to generate and explore the crystal structure landscapes of four organic molecules of well-known inclusion behaviour. Using these methods, we are able to generate both close-packed crystal structures and high-energy open frameworks containing voids of molecular dimensions. Some of these high-energy open frameworks correspond to real structures observed experimentally when the appropriate guest molecules are present during crystallisation. We propose a combination of crystal structure prediction methodologies with structure rankings based on relative lattice energy and solvent-accessible volume as a way of selecting likely inclusion frameworks completely ab initio. This methodology can be used as part of a rational strategy in the design of inclusion compounds, and also for the anticipation of inclusion behaviour in organic molecules. PMID:19876969

  10. Large single domain 123 material produced by seeding with single crystal rare earth barium copper oxide single crystals

    DOEpatents

    Todt, Volker; Miller, Dean J.; Shi, Donglu; Sengupta, Suvankar

    1998-01-01

    A method of fabricating bulk YBa.sub.2 Cu.sub.3 O.sub.x where compressed powder oxides and/or carbonates of Y and Ba and Cu present in mole ratios to form YBa.sub.2 Cu.sub.3 O.sub.x are heated in the presence of a Nd.sub.1+x Ba.sub.2-x Cu.sub.3 O.sub.y seed crystal to a temperature sufficient to form a liquid phase in the YBa.sub.2 Cu.sub.3 O.sub.x while maintaining the seed crystal solid. The materials are slowly cooled to provide a YBa.sub.2 Cu.sub.3 O.sub.x material having a predetermined number of domains between 1 and 5. Crack-free single domain materials can be formed using either plate shaped seed crystals or cube shaped seed crystals with a pedestal of preferential orientation material.

  11. Bulk Crystal Growth of Nonlinear Optical Organic Materials Using Inverted Vertical Gradient Freeze Method

    NASA Technical Reports Server (NTRS)

    Choi, J.; Cruz, Magda; Metzl, R.; Wang, W. S.; Aggarwal, M. D.; Penn, Benjamin G.; Frazier, Donald O.

    1998-01-01

    A new process for producing large bulk single crystals of benzil (C6H5COCOC6H5) is reported in this paper. Good quality crystals have been successfully grown using this approach to crystal growth. This method seems to be very promising for other thermally stable NLO organic materials also. The entire contents vycor crucible 1.5 inch in diameter and 2 inch deep was converted to single crystal. Purity of the starting growth material is also an important factor in the final quality of the grown crystals. The entire crystal can be very easily taken out of the crucible by simple maneuvering. Initial characterization of the grown crystals indicated that the crystals are as good as other crystals grown by conventional Bridgman Stockbarger technique.

  12. Salt transport and crystallization in porous building materials.

    PubMed

    Pel, L; Huinink, H; Kopinga, K

    2003-01-01

    Salt weathering is a major cause of deterioration of porous building materials. To obtain information about the mechanisms underlying these damage processes we have studied the moisture and ion transport. We measured the time evolution of NaCl saturated samples of fired-clay brick during one-sided drying using Nuclear Magnetic Resonance. The moisture content and amount of dissolved Na ions could be measured quantitatively as a function of position. The NaCl concentration profiles obtained from these data reflect the competition between advection to the surface and redistribution by diffusion. By representing the measured moisture and NaCl profiles in an efflorescence pathway diagram (EPD) also the crystallization can be taken into account.

  13. On the Use of Dynamical Diffraction Theory To Refine Crystal Structure from Electron Diffraction Data: Application to KLa5O5(VO4)2, a Material with Promising Luminescent Properties.

    PubMed

    Colmont, Marie; Palatinus, Lukas; Huvé, Marielle; Kabbour, Houria; Saitzek, Sébastien; Djelal, Nora; Roussel, Pascal

    2016-03-01

    A new lanthanum oxide, KLa5O5(VO4)2, was synthesized using a flux growth technique that involved solid-state reaction under an air atmosphere at 900 °C. The crystal structure was solved and refined using an innovative approach recently established and based on three-dimensional (3D) electron diffraction data, using precession of the electron beam and then validated against Rietveld refinement and denisty functional theory (DFT) calculations. It crystallizes in a monoclinic unit cell with space group C2/m and has unit cell parameters of a = 20.2282(14) Å, b = 5.8639(4) Å, c = 12.6060(9) Å, and β = 117.64(1)°. Its structure is built on Cresnel-like two-dimensional (2D) units (La5O5) of 4*3 (OLa4) tetrahedra, which run parallel to (001) plane, being surrounded by isolated VO4 tetrahedra. Four isolated vanadate groups create channels that host K(+) ions. Substitution of K(+) cations by another alkali metal is possible, going from lithium to rubidium. Li substitution led to a similar phase with a primitive monoclinic unit cell. A complementary selected area electron diffraction (SAED) study highlighted diffuse streaks associated with stacking faults observed on high-resolution electron microscopy (HREM) images of the lithium compound. Finally, preliminary catalytic tests for ethanol oxidation are reported, as well as luminescence evidence. This paper also describes how solid-state chemists can take advantages of recent progresses in electron crystallography, assisted by DFT calculations and powder X-ray diffraction (PXRD) refinements, to propose new structural types with potential applications to the physicist community. PMID:26901292

  14. Optical and structural properties of chalcone NLO single crystals

    NASA Astrophysics Data System (ADS)

    Rajesh Kumar, P. C.; Ravindrachary, V.; Janardhana, K.; Manjunath, H. R.; Karegouda, Prakash; Crasta, Vincent; Sridhar, M. A.

    2011-11-01

    Organic compound (E)-1-(4-methoxyphenyl)-3-(2,3,5-trichlorophenyl)prop-2-en-1-one [MPTCPP] with molecular formula C 16H 11Cl 3O 2 was synthesized using Claisen-Schmidt condensation reaction method. 1H NMR spectra was recorded to identify the various functional groups present in the compound and confirm the chemical structure. The single crystals were grown using slow evaporation solution growth technique. The UV-Visible spectrum study reveals that the crystal is transparent in the entire visible region and the absorption is observed at 364 nm. The Kurtz powder second harmonic generation (SHG) test shows that the MPTCPP is NLO active and its SHG efficiency is three times that of urea. Single crystal XRD study shows that the compound crystallizes in the monoclinic system with a space group Cc. The corresponding lattice parameters of the crystal are a = 28.215(5) Å, b = 3.9740(4) Å, c = 16.178(3) Å and V = 1503.0(4) Å 3. The micro hardness test was carried out and the work hardening coefficient value ( n) of the crystal was found to be 1.48. This indicates that the crystal is hard and is suitable for device application. The thermal study reveals that the thermal stability of the crystal is good.

  15. Single-Crystal Structure of a Covalent Organic Framework

    SciTech Connect

    Zhang, YB; Su, J; Furukawa, H; Yun, YF; Gandara, F; Duong, A; Zou, XD; Yaghi, OM

    2013-11-06

    The crystal structure of a new covalent organic framework, termed COF-320, is determined by single-crystal 3D electron diffraction using the rotation electron diffraction (RED) method for data collection. The COF crystals are prepared by an imine condensation of tetra-(4-anilyl)methane and 4,4'-biphenyldialdehyde in 1,4-dioxane at 120 degrees C to produce a highly porous 9-fold interwoven diamond net. COF-320 exhibits permanent porosity with a Langmuir surface area of 2400 m(2)/g and a methane total uptake of 15.0 wt % (176 cm(3)/cm(3)) at 25 degrees C and 80 bar. The successful determination of the structure of COF-320 directly from single-crystal samples is an important advance in the development of COF chemistry.

  16. The different conformations and crystal structures of dihydroergocristine

    NASA Astrophysics Data System (ADS)

    Mönch, B.; Kraus, W.; Köppen, R.; Emmerling, F.

    2016-02-01

    The identification of different forms of dihydroergocristine (DHEC) was carried out by crystallization from different organic solvents. DHEC was identified as potential template for molecularly imprinted polymers (MIPs) for the epimeric specific analysis of ergot alkaloids (EAs) in food. DHEC was crystallized from different solvents in order to mimic the typical MIP synthesis conditions. Four new solvatomorphs of DHEC were obtained. All solvatomorphs contain a water molecule in the crystal structure, whereas three compounds contain an additional solvent molecule. Based on the conformation of DHEC a comparison with typical EA molecules was possible. The analysis showed that DHEC is a suitable template for MIPs for EAs.

  17. Structure of liquid crystal droplets with chiral propeller texture.

    PubMed

    Yang, Deng-Ke; Jeong, Kwang-Un; Cheng, S Z D

    2008-02-01

    We experimentally studied a nematic liquid crystal whose molecules form twisted head-to-head H-bonded dimers. We observed that when the material transformed from the isotropic to nematic phase, it formed droplets with chiral propeller textures. We carried out a computer simulation to investigate the liquid crystal director configuration inside the droplets and to study the effects of elastic constants and chirality on the droplet texture. Results of our study show it is likely that the material in the droplets had nonzero chirality due to spontaneous chiral phase separation.

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

    SciTech Connect

    Sarveshwara, H. P. Menezes, Anthoni Praveen; Raghavendra, S.; Dharmaprakash, S. M.; A, Jayarama

    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.

  19. Observation and Analysis of Polymer Crystal Structures at the Stem Level. Implications Regarding Polymer Crystallization Processes.

    NASA Astrophysics Data System (ADS)

    Lotz, Bernard

    2003-03-01

    The building element of chain folded polymer crystals is the individual stem that spans the lamellar thickness. For chiral but racemic helical polymers such as polyolefins (e.g. isotactic and syndiotactic polypropylene and poly(1-butene)), stems can be right- or left-handed helices. These polymers can exist in various crystal polymorphs that are either "racemic" or "chiral" (made of both, or of only one helical hand). Upon crystallization, each stem has a conformational "choice", but must adapt to the crystal structure and, once crystallized, is characterized by a "conformational tag" (right or left hand). Various means exist to determine or observe helical hands in polyolefin lamellae: Atomic Force Microscopy on epitaxially crystallized samples, or, for the alpha phase of isotactic polypropylene, analysis of its specific lamellar branching. These observations and analyses indicate that the helical hand of stems is tightly determined by the substrate or growth face topography, i.e. indicate that the depositing stem probes and adapts to the surface structure prior to successful attachment. This "post-mortem" analysis of the crystal structure and stem chirality emphasizes the "sequential" nature of the growth process (successive attachment of individual stems). It is in line with early views on polymer crystallization. It is at variance with recently introduced models or scenarios that assume either some pre-ordering of the polymer melt as a result of spinodal decomposition and/or accretion of polymer chains in pseudo-crystalline bundles followed by (solid state) reorganization of the bundles to generate fully grown lamellae.

  20. Oxide Thermoelectric Materials: A Structure-Property Relationship

    NASA Astrophysics Data System (ADS)

    Nag, Abanti; Shubha, V.

    2014-04-01

    Recent demand for thermoelectric materials for power harvesting from automobile and industrial waste heat requires oxide materials because of their potential advantages over intermetallic alloys in terms of chemical and thermal stability at high temperatures. Achievement of thermoelectric figure of merit equivalent to unity ( ZT ≈ 1) for transition-metal oxides necessitates a second look at the fundamental theory on the basis of the structure-property relationship giving rise to electron correlation accompanied by spin fluctuation. Promising transition-metal oxides based on wide-bandgap semiconductors, perovskite and layered oxides have been studied as potential candidate n- and p-type materials. This paper reviews the correlation between the crystal structure and thermoelectric properties of transition-metal oxides. The crystal-site-dependent electronic configuration and spin degeneracy to control the thermopower and electron-phonon interaction leading to polaron hopping to control electrical conductivity is discussed. Crystal structure tailoring leading to phonon scattering at interfaces and nanograin domains to achieve low thermal conductivity is also highlighted.

  1. Spheronization mechanism of pharmaceutical material crystals processed by extremely high shearing force using a mechanical powder processor.

    PubMed

    Kondo, Keita; Kido, Keisuke; Niwa, Toshiyuki

    2016-10-01

    We aimed to elucidate the mechanism of the spheronization of pharmaceutical material crystals through extremely high shearing force using a mechanical powder processor, which produces spherical crystals without a solvent. The spheronization of theophylline, acetaminophen, clarithromycin, ascorbic acid and lactose was investigated, and the relationship between the spheronization mechanism and material characteristics was also examined. Theophylline and ascorbic acid crystals were partially destroyed during mechanical processing, yielding large particles and dust, and the large fragments were then layered with powder to produce spheres with a core-shell structure. Acetaminophen crystals were completely fragmented under stress, yielding fine particles to which powder then agglomerated to produce spheres with a mosaic structure. Clarithromycin and lactose crystals were not spheronized. Our results showed that the fracture strength of intact material may be closely related to the size of intermediate fragments, determining spheronization mechanism. Furthermore, the results for powder cohesiveness suggest that the materials with moderate-to-high cohesiveness (theophylline, acetaminophen and ascorbic acid) are finally spheronized regardless of the degree of the strength, whereas those with low cohesiveness (clarithromycin and lactose) are not spheronized due to poor granulation. Hence, the cohesiveness of a material has a significant effect on the success of mechanical spheronization processes.

  2. Spheronization mechanism of pharmaceutical material crystals processed by extremely high shearing force using a mechanical powder processor.

    PubMed

    Kondo, Keita; Kido, Keisuke; Niwa, Toshiyuki

    2016-10-01

    We aimed to elucidate the mechanism of the spheronization of pharmaceutical material crystals through extremely high shearing force using a mechanical powder processor, which produces spherical crystals without a solvent. The spheronization of theophylline, acetaminophen, clarithromycin, ascorbic acid and lactose was investigated, and the relationship between the spheronization mechanism and material characteristics was also examined. Theophylline and ascorbic acid crystals were partially destroyed during mechanical processing, yielding large particles and dust, and the large fragments were then layered with powder to produce spheres with a core-shell structure. Acetaminophen crystals were completely fragmented under stress, yielding fine particles to which powder then agglomerated to produce spheres with a mosaic structure. Clarithromycin and lactose crystals were not spheronized. Our results showed that the fracture strength of intact material may be closely related to the size of intermediate fragments, determining spheronization mechanism. Furthermore, the results for powder cohesiveness suggest that the materials with moderate-to-high cohesiveness (theophylline, acetaminophen and ascorbic acid) are finally spheronized regardless of the degree of the strength, whereas those with low cohesiveness (clarithromycin and lactose) are not spheronized due to poor granulation. Hence, the cohesiveness of a material has a significant effect on the success of mechanical spheronization processes. PMID:27368746

  3. Boron-oxygen polyanion in the crystal structure of tunellite

    USGS Publications Warehouse

    Clark, J.R.

    1963-01-01

    The crystal structure of tunellite, SrO??3B2O 3??4H2O, with infinite sheets of composition n[B6O9(OH)2]2-, has cations and water molecules in the spaces within the sheets. Adjacent sheets are held together by hydrogen bonding through the water molecules. The boron-oxygen polyanions provide the first example in hydrated borate crystals of one oxygen linked to three borons.

  4. Structure of ice crystallized from supercooled water

    PubMed Central

    Malkin, Tamsin L.; Murray, Benjamin J.; Brukhno, Andrey V.; Anwar, Jamshed; Salzmann, Christoph G.

    2012-01-01

    The freezing of water to ice is fundamentally important to fields as diverse as cloud formation to cryopreservation. At ambient conditions, ice is considered to exist in two crystalline forms: stable hexagonal ice and metastable cubic ice. Using X-ray diffraction data and Monte Carlo simulations, we show that ice that crystallizes homogeneously from supercooled water is neither of these phases. The resulting ice is disordered in one dimension and therefore possesses neither cubic nor hexagonal symmetry and is instead composed of randomly stacked layers of cubic and hexagonal sequences. We refer to this ice as stacking-disordered ice I. Stacking disorder and stacking faults have been reported earlier for metastable ice I, but only for ice crystallizing in mesopores and in samples recrystallized from high-pressure ice phases rather than in water droplets. Review of the literature reveals that almost all ice that has been identified as cubic ice in previous diffraction studies and generated in a variety of ways was most likely stacking-disordered ice I with varying degrees of stacking disorder. These findings highlight the need to reevaluate the physical and thermodynamic properties of this metastable ice as a function of the nature and extent of stacking disorder using well-characterized samples. PMID:22232652

  5. Structural material irradiations in FFTF

    SciTech Connect

    Not Available

    1985-01-01

    Information is presented concerning the Materials Open Test Assembly (MOTA); instrumentation and control system; MOTA neutronic data; pressurized tube specimens; stress-rupture measurements for reactor materials; miniature specimen design; the Interim Examination and Maintenance (IEM) cell at the FFTF; support services; and general information concerning the FFTF.

  6. Electronic Structure of Single-Crystal Monolayer Graphene on Hydrogen-Terminated Germanium Surface

    NASA Astrophysics Data System (ADS)

    Ahn, Sung Joon; Lee, Jae-Hyun; Ahn, Joung Real; Whang, Dongmok

    2015-03-01

    Graphene, atomically flat 2-Dimensional layered nano material, has a lot of interesting characteristics from its unusual electronic structure. Almost properties of graphene are influenced by its crystallinity, therefore the uniform growth of single crystal graphene and layer control over the wafer scale areas remains a challenge in the fields of electronic, photonic and other devices based on graphene. Here, we report the method to make wafer scale single crystal monolayer graphene on hydrogen terminated germanium(110) surface and properties and electronic band structure of the graphene by using the tool of scanning electron microscopy, transmission electron microscopy, Raman spectroscopy, electron transport measurement, electron diffraction and angle-resolved photoemission spectroscopy.

  7. Heterogeneous Crystallization on Pairs of Pre-Structured Seeds.

    PubMed

    Jungblut, Swetlana; Dellago, Christoph

    2016-09-01

    Studying the effects of small pre-structured seeds on the crystallization transition in an undercooled monodisperse Lennard-Jones fluid with transition interface path sampling combined with molecular dynamics simulations, we analyze the impact of the simultaneous presence of two seeds with various structures. In the presence of seeds with face- and body-centered cubic structures, we find that decreasing the seed-to-seed distance enhances the probability of the crystalline clusters formed on one of the seeds to grow beyond the critical size, thus, increasing the crystal nucleation rates. In contrast, when seeds have an icosahedral structure, the crystalline clusters form mostly in the bulk. The crystal nucleation rate, however, is also determined by the distance between the seeds with regular structure in which the lattice spacing is equal to the bulk lattice constant, pointing to a heterogeneous crystal nucleation that occurs away from the icosahedrally structured seeds. For slightly squeezed seeds, the effects of the presence of seeds with face- and body-centered cubic structures are reduced in comparison to the regular seeds, and we do not see any effect of the presence of the second seed for seeds with squeezed icosahedral structure. PMID:27479875

  8. Heterogeneous Crystallization on Pairs of Pre-Structured Seeds

    PubMed Central

    2016-01-01

    Studying the effects of small pre-structured seeds on the crystallization transition in an undercooled monodisperse Lennard-Jones fluid with transition interface path sampling combined with molecular dynamics simulations, we analyze the impact of the simultaneous presence of two seeds with various structures. In the presence of seeds with face- and body-centered cubic structures, we find that decreasing the seed-to-seed distance enhances the probability of the crystalline clusters formed on one of the seeds to grow beyond the critical size, thus, increasing the crystal nucleation rates. In contrast, when seeds have an icosahedral structure, the crystalline clusters form mostly in the bulk. The crystal nucleation rate, however, is also determined by the distance between the seeds with regular structure in which the lattice spacing is equal to the bulk lattice constant, pointing to a heterogeneous crystal nucleation that occurs away from the icosahedrally structured seeds. For slightly squeezed seeds, the effects of the presence of seeds with face- and body-centered cubic structures are reduced in comparison to the regular seeds, and we do not see any effect of the presence of the second seed for seeds with squeezed icosahedral structure. PMID:27479875

  9. Isolation, crystallization and crystal structure determination of bovine kidney Na(+),K(+)-ATPase.

    PubMed

    Gregersen, Jonas Lindholt; Mattle, Daniel; Fedosova, Natalya U; Nissen, Poul; Reinhard, Linda

    2016-04-01

    Na(+),K(+)-ATPase is responsible for the transport of Na(+) and K(+) across the plasma membrane in animal cells, thereby sustaining vital electrochemical gradients that energize channels and secondary transporters. The crystal structure of Na(+),K(+)-ATPase has previously been elucidated using the enzyme from native sources such as porcine kidney and shark rectal gland. Here, the isolation, crystallization and first structure determination of bovine kidney Na(+),K(+)-ATPase in a high-affinity E2-BeF3(-)-ouabain complex with bound magnesium are described. Crystals belonging to the orthorhombic space group C2221 with one molecule in the asymmetric unit exhibited anisotropic diffraction to a resolution of 3.7 Å with full completeness to a resolution of 4.2 Å. The structure was determined by molecular replacement, revealing unbiased electron-density features for bound BeF3(-), ouabain and Mg(2+) ions. PMID:27050261

  10. Structural effects of monovalent anions on polymorphic lysozyme crystals.

    PubMed

    Vaney, M C; Broutin, I; Retailleau, P; Douangamath, A; Lafont, S; Hamiaux, C; Prangé, T; Ducruix, A; Riès-Kautt, M

    2001-07-01

    Understanding direct salt effects on protein crystal polymorphism is addressed by comparing different crystal forms (triclinic, monoclinic, tetragonal and orthorhombic) for hen, turkey, bob white quail and human lysozymes. Four new structures of hen egg-white lysozyme are reported: crystals grown in the presence of NapTS diffracted to 1.85 A, of NaI to 1.6 A, of NaNO(3) to 1.45 A and of KSCN to 1.63 A. These new structures are compared with previously published structures in order to draw a mapping of the surface of different lysozymes interacting with monovalent anions, such as nitrate, chloride, iodide, bromide and thiocyanate. An analysis of the structural sites of these anions in the various lysozyme structures is presented. This study shows common anion sites whatever the crystal form and the chemical nature of anions, while others seem specific to a given geometry and a particular charge environment induced by the crystal packing.

  11. Structural biological materials: critical mechanics-materials connections.

    PubMed

    Meyers, Marc André; McKittrick, Joanna; Chen, Po-Yu

    2013-02-15

    Spider silk is extraordinarily strong, mollusk shells and bone are tough, and porcupine quills and feathers resist buckling. How are these notable properties achieved? The building blocks of the materials listed above are primarily minerals and biopolymers, mostly in combination; the first weak in tension and the second weak in compression. The intricate and ingenious hierarchical structures are responsible for the outstanding performance of each material. Toughness is conferred by the presence of controlled interfacial features (friction, hydrogen bonds, chain straightening and stretching); buckling resistance can be achieved by filling a slender column with a lightweight foam. Here, we present and interpret selected examples of these and other biological materials. Structural bio-inspired materials design makes use of the biological structures by inserting synthetic materials and processes that augment the structures' capability while retaining their essential features. In this Review, we explain this idea through some unusual concepts. PMID:23413348

  12. Silicon dioxide nanoporous structure with liquid crystal for optical sensors

    NASA Astrophysics Data System (ADS)

    Sushynskyi, Orest; Vistak, Maria; Gotra, Zenon; Fechan, Andriy; Mikityuk, Zinoviy

    2013-05-01

    It has been studied the spectral characteristics of the porous silicon dioxide and cholesteric liquid crystal. It has been shown that doping of the EE1 cholesteric liquid crystal with Fe3O4 magnetite nanoparticles doesn't shift significantly the position of the transmittance minimum of the material. It has been found that the deformation of chiral pitch of cholesteric liquid crystal with magnetite is observed in case of doping of porous nanocomposite host with following shifting of minimum of transmittance into short wavelength direction. It has been shown that influence of carbon monoxide on optical characteristics of the cholesteric liquid crystal with magnetite can be explained by the interaction of CARBON MONOXIDE molecules with magnetite nanodopants.

  13. Computational studies of bioceramic crystals and related materials

    NASA Astrophysics Data System (ADS)

    Rulis, Paul Michael

    Ongoing research to improve the foundations of knowledge concerning the human body requires a detailed understanding of the effects derived from atomic interactions. The details of these fundamental interactions will pave the way to the effective manipulation of macroscopic tissue. As a small step towards the realization of that goal the Orthogonalized Linear Combination of Atomic Orbitals (OLCAO) program suite has been applied to complex bioceramic crystals and other prototypes of hard tissue biological nanostructures. In addition, the OLCAO program suite has been further developed and extended in terms of efficiency, features, ease of use, and ease of maintenance such that even more complex systems and effects can be treated in the future. Through extensive OLCAO ab initio calculations on a collection of prototype bioceramic crystals the differences between them in terms of bonding, charge transfer, electronic structure, and spectroscopic properties have been detailed in an effort to lay the foundations of further research where interfaces, dopants, and defects are considered. In addition, inactive silicon defects that can be considered as prototypes for the complex environment in which bioceramic apatites exist have also been studied with the OLCAO program suite in an effort to expand the detection limit of small structures through spectroscopic means. With much effort, the OLCAO program suite has undergone a detailed conversion to a more modern programming language and programming style. A thorough review of the source code has accounted for many inaccuracies, corrected some programming errors, and removed various inefficient algorithmic bottlenecks. The generation of OLCAO input files, the execution of the components of the OLCAO suite, and the analysis of resultant data has been automated with numerous control scripts. Various external library packages have been instrumented for the benefit of profiling and resource efficiency in a high performance computing

  14. The Durability of Various Crucible Materials for Aluminum Nitride Crystal growth by Sublimation

    SciTech Connect

    Liu,B.; Edgar, J.; Gu, Z.; Zhuang, D.; Raghothamachar, B.; Dudley, M.; Sarua, A.; Kuball, M.; Meyer, H.

    2004-01-01

    Producing high purity aluminum nitride crystals by the sublimation-recondensation technique is difficult due to the inherently reactive crystal growth environment, normally at temperature in excess of 2100 C. The durability of the furnace fixture materials (crucibles, retorts, etc.) at such a high temperature remains a critical problem. In the present study, the suitability of several refractory materials for AlN crystal growth is investigated, including tantalum carbide, niobium carbide, tungsten, graphite, and hot-pressed boron nitride. The thermal and chemical properties and performance of these materials in inert gas, as well as under AlN crystal growth conditions are discussed. TaC and NbC are the most stable crucible materials with very low elemental vapor pressures in the crystal growth system. Compared with refractory material coated graphite crucibles, HPBN crucible is better for AlN self-seeded growth, as crystals tend to nucleate in thin colorless platelets with low dislocation density.

  15. Anchoring of nematic liquid crystals on viruses with different envelope structures.

    PubMed

    Jang, Chang-Hyun; Cheng, Li-Lin; Olsen, Christopher W; Abbott, Nicholas L

    2006-05-01

    The ordering of synthetic liquid crystals near surfaces is known to be dependent on the nanoscopic structure and chemical functionality of surfaces. In this letter, we report that the orientational ordering of synthetic liquid crystals on surfaces decorated with viruses is also dependent on the structures of the viruses. Each of the four virions investigated had diameters of approximately 100 nm, but three of the viruses (influenza virus, La Crosse virus, and vesicular stomatitis virus) were enveloped in a lipid bilayer, whereas one virus (adenovirus) was not. We observed that lipid bilayer-enveloped viruses induce homeotropic (perpendicular) ordering of a nematic liquid crystal upon contact with the liquid crystal. In contrast, nonenveloped virus (adenovirus)-treated surfaces caused a near-planar orientation of the liquid crystal. We conclude that the homeotropic ordering of liquid crystals is a signature of the presence of enveloped viruses present on surfaces. These results suggest new approaches to the design of nanostructured materials that incorporate viruses as well as suggest methods that can be used to amplify the presence of nanoscopic virions into micrometer-sized domains of liquid crystal that can be optically probed.

  16. Structural integrity of intelligent materials and structures

    NASA Astrophysics Data System (ADS)

    Sullivan, Brian J.; Buesking, Kent W.

    1994-02-01

    This report focuses on the development of micromechanical algorithms for shape memory alloy composite materials. The composite cylinders assemblage algorithm was utilized to determine the effective thermomechanical properties of shape memory alloy composites. The mathematical development based on this micromechanical model was coded and exercised to predict the response of shape memory alloy fiber/elastomer matrix composites to arbitrary mechanical and thermal loadings.

  17. Ytterbium- and neodymium-doped vanadate laser hose crystals having the apatite crystal structure

    DOEpatents

    Payne, S.A.; Kway, W.L.; DeLoach, L.D.; Krupke, W.F.; Chai, B.H.T.

    1994-08-23

    Yb[sup 3+] and Nd[sup 3+] doped Sr[sub 5](VO[sub 4])[sub 3]F crystals serve as useful infrared laser media that exhibit low thresholds of oscillation and high slope efficiencies, and can be grown with high optical quality. These laser media possess unusually high absorption and emission cross sections, which provide the crystals with the ability to generate greater gain for a given amount of pump power. Many related crystals such as Sr[sub 5](VO[sub 4])[sub 3]F crystals doped with other rare earths, transition metals, or actinides, as well as the many structural analogs of Sr[sub 5](VO[sub 4])[sub 3]F, where the Sr[sup 2+] and F[sup [minus

  18. Ytterbium- and neodymium-doped vanadate laser hose crystals having the apatite crystal structure

    DOEpatents

    Payne, Stephen A.; Kway, Wayne L.; DeLoach, Laura D.; Krupke, William F.; Chai, Bruce H. T.

    1994-01-01

    Yb.sup.3+ and Nd.sup.3+ doped Sr.sub.5 (VO.sub.4).sub.3 F crystals serve as useful infrared laser media that exhibit low thresholds of oscillation and high slope efficiencies, and can be grown with high optical quality. These laser media possess unusually high absorption and emission cross sections, which provide the crystals with the ability to generate greater gain for a given amount of pump power. Many related crystals such as Sr.sub.5 (VO.sub.4).sub.3 F crystals doped with other rare earths, transition metals, or actinides, as well as the many structural analogs of Sr.sub.5 (VO.sub.4).sub.3 F, where the Sr.sup.2+ and F.sup.- ions are replaced by related chemical species, have similar properties.

  19. Combined crystal structure prediction and high-pressure crystallization in rational pharmaceutical polymorph screening

    NASA Astrophysics Data System (ADS)

    Neumann, M. A.; van de Streek, J.; Fabbiani, F. P. A.; Hidber, P.; Grassmann, O.

    2015-07-01

    Organic molecules, such as pharmaceuticals, agro-chemicals and pigments, frequently form several crystal polymorphs with different physicochemical properties. Finding polymorphs has long been a purely experimental game of trial-and-error. Here we utilize in silico polymorph screening in combination with rationally planned crystallization experiments to study the polymorphism of the pharmaceutical compound Dalcetrapib, with 10 torsional degrees of freedom one of the most flexible molecules ever studied computationally. The experimental crystal polymorphs are found at the bottom of the calculated lattice energy landscape, and two predicted structures are identified as candidates for a missing, thermodynamically more stable polymorph. Pressure-dependent stability calculations suggested high pressure as a means to bring these polymorphs into existence. Subsequently, one of them could indeed be crystallized in the 0.02 to 0.50 GPa pressure range and was found to be metastable at ambient pressure, effectively derisking the appearance of a more stable polymorph during late-stage development of Dalcetrapib.

  20. Modelling organic crystal structures using distributed multipole and polarizability-based model intermolecular potentials.

    PubMed

    Price, Sarah L; Leslie, Maurice; Welch, Gareth W A; Habgood, Matthew; Price, Louise S; Karamertzanis, Panagiotis G; Day, Graeme M

    2010-08-14

    Crystal structure prediction for organic molecules requires both the fast assessment of thousands to millions of crystal structures and the greatest possible accuracy in their relative energies. We describe a crystal lattice simulation program, DMACRYS, emphasizing the features that make it suitable for use in crystal structure prediction for pharmaceutical molecules using accurate anisotropic atom-atom model intermolecular potentials based on the theory of intermolecular forces. DMACRYS can optimize the lattice energy of a crystal, calculate the second derivative properties, and reduce the symmetry of the spacegroup to move away from a transition state. The calculated terahertz frequency k = 0 rigid-body lattice modes and elastic tensor can be used to estimate free energies. The program uses a distributed multipole electrostatic model (Q, t = 00,...,44s) for the electrostatic fields, and can use anisotropic atom-atom repulsion models, damped isotropic dispersion up to R(-10), as well as a range of empirically fitted isotropic exp-6 atom-atom models with different definitions of atomic types. A new feature is that an accurate model for the induction energy contribution to the lattice energy has been implemented that uses atomic anisotropic dipole polarizability models (alpha, t = (10,10)...(11c,11s)) to evaluate the changes in the molecular charge density induced by the electrostatic field within the crystal. It is demonstrated, using the four polymorphs of the pharmaceutical carbamazepine C(15)H(12)N(2)O, that whilst reproducing crystal structures is relatively easy, calculating the polymorphic energy differences to the accuracy of a few kJ mol(-1) required for applications is very demanding of assumptions made in the modelling. Thus DMACRYS enables the comparison of both known and hypothetical crystal structures as an aid to the development of pharmaceuticals and other speciality organic materials, and provides a tool to develop the modelling of the

  1. Study of structural and optical properties of YAG and Nd:YAG single crystals

    SciTech Connect

    Kostić, S.; Lazarević, Z.Ž.; Radojević, V.; Milutinović, A.; Romčević, M.; Romčević, N.Ž.; Valčić, A.

    2015-03-15

    Highlights: • Transparent YAG and pale pink Nd:YAG single crystals were produced by the Czochralski technique. • Growth mechanisms and shape of the liquid/solid interface and incorporation of Nd{sup 3+} were studied. • The structure of the crystals was investigated by X-ray diffraction, Raman and IR spectroscopy. • The 15 Raman and 17 IR modes were observed. • The obtained YAG and Nd:YAG single crystals were without core and of good optical quality. - Abstract: Yttrium aluminum garnet (YAG, Y{sub 3}Al{sub 5}O{sub 12}) and yttrium aluminum garnet doped with neodymium (Nd:YAG) single crystals were grown by the Czochralski technique. The critical diameter and the critical rate of rotation were calculated. Suitable polishing and etching solutions were determined. As a result of our experiments, the transparent YAG and pale pink Nd:YAG single crystals were produced. The obtained crystals were studied by X-ray diffraction, Raman and IR spectroscopy. The crystal structure was confirmed by XRD. The 15 Raman and 17 IR modes were observed. The Raman and IR spectroscopy results are in accordance with X-ray diffraction analysis. The obtained YAG and Nd:YAG single crystals were without core and of good optical quality. The absence of a core was confirmed by viewing polished crystal slices. Also, it is important to emphasize that the obtained Nd:YAG single crystal has a concentration of 0.8 wt.% Nd{sup 3+} that is characteristic for laser materials.

  2. Rhombohedral cubic semiconductor materials on trigonal substrate with single crystal properties and devices based on such materials

    NASA Technical Reports Server (NTRS)

    Park, Yeonjoon (Inventor); Choi, Sang Hyouk (Inventor); King, Glen C. (Inventor); Elliott, James R. (Inventor)

    2012-01-01

    Growth conditions are developed, based on a temperature-dependent alignment model, to enable formation of cubic group IV, group II-V and group II-VI crystals in the [111] orientation on the basal (0001) plane of trigonal crystal substrates, controlled such that the volume percentage of primary twin crystal is reduced from about 40% to about 0.3%, compared to the majority single crystal. The control of stacking faults in this and other embodiments can yield single crystalline semiconductors based on these materials that are substantially without defects, or improved thermoelectric materials with twinned crystals for phonon scattering while maintaining electrical integrity. These methods can selectively yield a cubic-on-trigonal epitaxial semiconductor material in which the cubic layer is substantially either directly aligned, or 60 degrees-rotated from, the underlying trigonal material.

  3. Crystal structure and physicochemical properties of doped lanthanum manganites

    NASA Astrophysics Data System (ADS)

    Aksenova, T. V.; Gavrilova, L. Ya.; Cherepanov, V. A.

    2012-12-01

    Substituted lanthanum-strontium manganites La0.7Sr0.3Mn0.9Me0.1O3 ± δ (Me = Ti, Cr, Fe, and Cu) are obtained by standard ceramic and glycerin-nitrate techniques. High-temperature powder X-ray diffraction is employed to study the crystal structure of La0.7Sr0.3Mn0.9Me0.1O3 ± δ oxides. It is shown that in the range 298-1023 K in air, La0.7Sr0.3Mn0.9Me0.103 ± δ manganites crystallized in an orthorhombic cell (space group R-3c). The isobaric temperature dependences of unit cell parameters are determined. Thermal expansion coefficients are calculated for La0.7Sr0.3Mn0.9Me0.103 ± δ oxides. The conductivity of La0.7Sr0.3Mn0.9Me0.103 ± δ is studied as a function of temperature in the range 500 K ≤ T ≤ 1200 K in air. It is shown that substituting 3 d metal for manganese considerably lowers the conductivity of basic La0.7Sr0.3Mn0.9O3 ± δ. The chemical stability of iron-substituted manganite La0.7Sr0.3Mn0.9Fe0.1O3 ± δ is studied with respect to the electrolyte material.

  4. Modulated crystal structure of InMo4O6.

    PubMed

    Schultz, Peter; Simon, Arndt; Oeckler, Oliver

    2016-08-01

    The (3 + 1)-dimensional modulated crystal structure of the metal-rich cluster compound InMo4O6 was solved and refined from single-crystal data in the superspace group P4/mbm(00γ)00ss [q = 0, 0, 0.1536 (4); a = 9.6664 (9), c = 2.8645 (3) Å; R1(all) = 0.046, wR(all) = 0.076]. The crystal structure is closely related to the NaMo4O6 structure type. It is built from rods of Mo6 clusters condensed via trans edges. These form channels parallel to [001], in which In6 and In7 oligomers alternate. Weak diffuse planes parallel to (001)* interconnect the satellite reflections; they occur due to two-dimensional rod disorder of the In oligomer chains. PMID:27484384

  5. The high-resolution crystal structure of human LCAT.

    PubMed

    Piper, Derek E; Romanow, William G; Gunawardane, Ruwanthi N; Fordstrom, Preston; Masterman, Stephanie; Pan, Oscar; Thibault, Stephen T; Zhang, Richard; Meininger, David; Schwarz, Margrit; Wang, Zhulun; King, Chadwick; Zhou, Mingyue; Walker, Nigel P C

    2015-09-01

    LCAT is intimately involved in HDL maturation and is a key component of the reverse cholesterol transport (RCT) pathway which removes excess cholesterol molecules from the peripheral tissues to the liver for excretion. Patients with loss-of-function LCAT mutations exhibit low levels of HDL cholesterol and corneal opacity. Here we report the 2.65 Å crystal structure of the human LCAT protein. Crystallization required enzymatic removal of N-linked glycans and complex formation with a Fab fragment from a tool antibody. The crystal structure reveals that LCAT has an α/β hydrolase core with two additional subdomains that play important roles in LCAT function. Subdomain 1 contains the region of LCAT shown to be required for interfacial activation, while subdomain 2 contains the lid and amino acids that shape the substrate binding pocket. Mapping the naturally occurring mutations onto the structure provides insight into how they may affect LCAT enzymatic activity. PMID:26195816

  6. Materials analogue of zero-stiffness structures

    NASA Astrophysics Data System (ADS)

    Kumar, Arun; Subramaniam, Anandh

    2011-04-01

    Anglepoise lamps and certain tensegrities are examples of zero-stiffness structures. These structures are in a state of neutral equilibrium with respect to changes in configuration of the system. Using Eshelby's example of an edge dislocation in a thin plate that can bend, we report the discovery of a non-trivial new class of material structures as an analogue to zero-stiffness structures. For extended positions of the edge dislocation in these structures, the dislocation experiences a zero image force. Salient features of these material structures along with the key differences from conventional zero-stiffness structures are pointed out.

  7. New crystal structural families of lanthanide chloride alcohol/water complexes

    SciTech Connect

    Chakoumakos, Bryan C; Custelcean, Radu; Ramey, Joanne Oxendine; Boatner, Lynn A

    2012-01-01

    The exploration of lanthanide chloride compounds as possible scintillation materials for gamma ray and neutron detection has led to the discovery of several new families of crystal structures with the general formula LnCl3(CH3OH)x(H2O)y. The specific crystal structure depends on the water/methanol content and lanthanide ion. The coordination of the light (large) lanthanides is the typical value of 8 and reduces to 7 for the heavier (small) lanthanides. The binding energy of water versus alcohol ligands is comparable, so that if water is present in the system, it is typically incorporated as a ligand in the crystal. In these crystals, the molecular adducts occur as monomers, dimers, and dichloro-bridged chains. These, in turn, form 3-D frameworks through H-bonds to the Cl atoms. Other distinct crystal structures are predicted, given the volume changes due to the lanthanide contraction, the water content of the crystal growth solutions, and the specific halide.

  8. Crystal orientation dependence of femtosecond laser-induced periodic surface structure on (100) silicon.

    PubMed

    Jiang, Lan; Han, Weina; Li, Xiaowei; Wang, Qingsong; Meng, Fantong; Lu, Yongfeng

    2014-06-01

    It is widely believed that laser-induced periodic surface structures (LIPSS) are independent of material crystal structures. This Letter reports an abnormal phenomenon of strong dependence of the anisotropic formation of periodic ripples on crystal orientation, when Si (100) is processed by a linearly polarized femtosecond laser (800 nm, 50 fs, 1 kHz). LIPSS formation sensitivity with a π/2 modulation is found along different crystal orientations with a quasi-cosinusoid function when the angle between the crystal orientation and polarization direction is changed from 0° to 180°. Our experiments indicate that it is much easier (or more difficult) to form ripple structures when the polarization direction is aligned with the lattice axis [011]/[011¯] (or [001]). The modulated nonlinear ionization rate along different crystal orientations, which arises from the direction dependence of the effective mass of the electron is proposed to interpret the unexpected anisotropic LIPSS formation phenomenon. Also, we demonstrate that the abnormal phenomenon can be applied to control the continuity of scanned ripple lines along different crystal orientations.

  9. Fabrication of large binary colloidal crystals with a NaCl structure.

    PubMed

    Vermolen, E C M; Kuijk, A; Filion, L C; Hermes, M; Thijssen, J H J; Dijkstra, M; van Blaaderen, A

    2009-09-22

    Binary colloidal crystals offer great potential for tuning material properties for applications in, for example, photonics, semiconductors and spintronics, because they allow the positioning of particles with quite different characteristics on one lattice. For micrometer-sized colloids, it is believed that gravity and slow crystallization rates hinder the formation of high-quality binary crystals. Here, we present methods for growing binary colloidal crystals with a NaCl structure from relatively heavy, hard-sphere-like, micrometer-sized silica particles by exploring the following external fields: electric, gravitational, and dielectrophoretic fields and a structured surface (colloidal epitaxy). Our simulations show that the free-energy difference between the NaCl and NiAs structures, which differ in their stacking of the hexagonal planes of the larger spheres, is very small (approximately 0.002 k(B)T). However, we demonstrate that the fcc stacking of the large spheres, which is crucial for obtaining the pure NaCl structure, can be favored by using a combination of the above-mentioned external fields. In this way, we have successfully fabricated large, 3D, oriented single crystals having a NaCl structure without stacking disorder.

  10. Conical photonic crystals for enhancing light extraction efficiency from high refractive index materials.

    PubMed

    Kim, Jeong-Gil; Hsieh, Chih-Hung; Choi, Hyungryul J; Gardener, Jules; Singh, Bipin; Knapitsch, Arno; Lecoq, Paul; Barbastathis, George

    2015-08-24

    We propose, analyze and optimize a two-dimensional conical photonic crystal geometry to enhance light extraction from a high refractive index material, such as an inorganic scintillator. The conical geometry suppresses Fresnel reflections at an optical interface due to adiabatic impedance matching from a gradient index effect. The periodic array of cone structures with a pitch larger than the wavelength of light diffracts light into higher-order modes with different propagating angles, enabling certain photons to overcome total internal reflection (TIR). The numerical simulation shows simultaneous light yield gains relative to a flat surface both below and above the critical angle and how key parameters affect the light extraction efficiency. Our optimized design provides a 46% gain in light yield when the conical photonic crystals are coated on an LSO (cerium-doped lutetium oxyorthosilicate) scintillator. PMID:26368241

  11. Electronic structure of the CuBS2 crystal

    NASA Astrophysics Data System (ADS)

    Basalaev, Yu. M.; Gordienko, A. B.; Filippov, S. I.

    2012-09-01

    The band structure and spectra of the total and projected densities of states of a new crystal of the chalcopyrite family, namely, CuBS2, have been calculated in terms of the density functional theory. It has been found that the crystal is a pseudo-direct-band-gap semiconductor, and the best theoretical estimate of the optical band gap is 3.44 eV. The upper valence band of the CuBS2 crystal basically consists of the contributions from the p states of S atoms and the d states of Cu atoms. The crystal splitting is 0.2 eV. The bottom of the conduction band is basically formed by the sp states of boron and sulfur atoms with an admixture of the s states of copper atoms.

  12. The crystal structure of GXGD membrane protease FlaK

    SciTech Connect

    Hu, Jian; Xue, Yi; Lee, Sangwon; Ha, Ya

    2011-09-20

    The GXGD proteases are polytopic membrane proteins with catalytic activities against membrane-spanning substrates that require a pair of aspartyl residues. Representative members of the family include preflagellin peptidase, type 4 prepilin peptidase, presenilin and signal peptide peptidase. Many GXGD proteases are important in medicine. For example, type 4 prepilin peptidase may contribute to bacterial pathogenesis, and mutations in presenilin are associated with Alzheimer's disease. As yet, there is no atomic-resolution structure in this protease family. Here we report the crystal structure of FlaK, a preflagellin peptidase from Methanococcus maripaludis, solved at 3.6 {angstrom} resolution. The structure contains six transmembrane helices. The GXGD motif and a short transmembrane helix, helix 4, are positioned at the centre, surrounded by other transmembrane helices. The crystal structure indicates that the protease must undergo conformational changes to bring the GXGD motif and a second essential aspartyl residue from transmembrane helix 1 into close proximity for catalysis. A comparison of the crystal structure with models of presenilin derived from biochemical analysis reveals three common transmembrane segments that are similarly arranged around the active site. This observation reinforces the idea that the prokaryotic and human proteases are evolutionarily related. The crystal structure presented here provides a framework for understanding the mechanism of the GXGD proteases, and may facilitate the rational design of inhibitors that target specific members of the family.

  13. The Crystal Structure of GXGD Membrane Protease FlaK

    SciTech Connect

    J Hu; Y Xue; S Lee; Y Ha

    2011-12-31

    The GXGD proteases are polytopic membrane proteins with catalytic activities against membrane-spanning substrates that require a pair of aspartyl residues. Representative members of the family include preflagellin peptidase, type 4 prepilin peptidase, presenilin and signal peptide peptidase. Many GXGD proteases are important in medicine. For example, type 4 prepilin peptidase may contribute to bacterial pathogenesis, and mutations in presenilin are associated with Alzheimer's disease. As yet, there is no atomic-resolution structure in this protease family. Here we report the crystal structure of FlaK, a preflagellin peptidase from Methanococcus maripaludis, solved at 3.6 {angstrom} resolution. The structure contains six transmembrane helices. The GXGD motif and a short transmembrane helix, helix 4, are positioned at the centre, surrounded by other transmembrane helices. The crystal structure indicates that the protease must undergo conformational changes to bring the GXGD motif and a second essential aspartyl residue from transmembrane helix 1 into close proximity for catalysis. A comparison of the crystal structure with models of presenilin derived from biochemical analysis reveals three common transmembrane segments that are similarly arranged around the active site. This observation reinforces the idea that the prokaryotic and human proteases are evolutionarily related. The crystal structure presented here provides a framework for understanding the mechanism of the GXGD proteases, and may facilitate the rational design of inhibitors that target specific members of the family.

  14. Role of defects in radiation chemistry of crystalline organic materials. 3. Geometrical and electronic structures of alkene radical anion and cation in alkene/n-alkane mixed crystals as studied by ESR spectroscopy

    SciTech Connect

    Matsuura, Kaoru; Muto, Hachizo; Nunome, Keichi )

    1991-11-14

    An ESR study has been made in order to elucidate the electronic structures of alkene radical anions and cations, the former radicals being first detected in the hexene/n-hexene mixed crystals irradiated at 4.2 K along with the cation. The present work extended to the hexene and butene isomers has resulted in evidence that both anions with vinylene and vinylidene groups have pyramidal structures with {sigma}-character, which differ from the planar or twisted structures of corresponding cations. The proton hyperfine couplings of their anions were only about one-third as large as those for the cations: {vert bar}A{vert bar}(two {alpha}-H) = {vert bar}0.45, 0.1, {minus}0.25{vert bar} mT; a (two pairs of {beta}-H) = 1.38 and 0.56 mT for the 3-hexene anion, and a(two {alpha}-H) = 1.3 mT and a(two pairs of {beta}-H) = 4.6 and 2.9 mT for the cation. The differences in the geometrical structures and in the sizes of the proton couplings of the anion and cation radicals were discussed on the basis of a simple molecular orbital calculation. It has been found that the anion is stabilized by admixing {vert bar}2s;C> atomic orbitals (AO) with a lower core integral than {vert bar}2p;C> AO to the unpaired electron orbital and that the small {beta}-proton couplings mainly originate from low extent of hyperconjugation due to a wide energy separation of C{double bond}C {pi}-antibonding and C-H pseudo-{pi}-bonding orbitals.

  15. Photonic crystals, light manipulation, and imaging in complex nematic structures

    NASA Astrophysics Data System (ADS)

    Ravnik, Miha; Å timulak, Mitja; Mur, Urban; Čančula, Miha; Čopar, Simon; Žumer, Slobodan

    2016-03-01

    Three selected approaches for manipulation of light by complex nematic colloidal and non-colloidal structures are presented using different own custom developed theoretical and modelling approaches. Photonic crystals bands of distorted cholesteric liquid crystal helix and of nematic colloidal opals are presented, also revealing distinct photonic modes and density of states. Light propagation along half-integer nematic disclinations is shown with changes in the light polarization of various winding numbers. As third, simulated light transmission polarization micrographs of nematic torons are shown, offering a new insight into the complex structure characterization. Finally, this work is a contribution towards using complex soft matter in optics and photonics for advanced light manipulation.

  16. Crystal chemistry and structure refinement of five hydrated calcium borates

    USGS Publications Warehouse

    Clark, J.R.; Appleman, D.E.; Christ, C.L.

    1964-01-01

    The crystal structures of the five known members of the series Ca2B6O11??xH2O (x = 1, 5, 5, 7, 9, and 13) have been refined by full-matrix least-squares techniques, yielding bond distances and angles with standard errors of less than 0??01 A?? and 0??5??, respectively. The results illustrate the crystal chemical principles that govern the structures of hydrated borate compounds. The importance of hydrogen bonding in the ferroelectric transition of colemanite is confirmed by more accurate proton assignments. ?? 1964.

  17. Utilization of Protein Crystal Structures in Industry

    NASA Astrophysics Data System (ADS)

    Ishikawa, Kohki

    In industry, protein crystallography is used in mainly two technologies. One is structure-based drug design, and the other is structure-based enzyme engineering. Some successful cases together with recent advances are presented in this article. The cases include the development of an anti-influenza drug, and the introduction of engineered acid phosphatase to the manufacturing process of nucleotides used as umami seasoning.

  18. Structure-mechanical property correlations in mechanochromic luminescent crystals of boron difluoride dibenzoylmethane derivatives.

    PubMed

    Krishna, Gamidi Rama; Devarapalli, Ramesh; Prusty, Rajesh; Liu, Tiandong; Fraser, Cassandra L; Ramamurty, Upadrasta; Reddy, Chilla Malla

    2015-11-01

    The structure and mechanical properties of crystalline materials of three boron difluoride dibenzoylmethane (BF2dbm) derivatives were investigated to examine the correlation, if any, among mechanochromic luminescence (ML) behaviour, solid-state structure, and the mechanical behaviour of single crystals. Qualitative mechanical deformation tests show that the crystals of BF2dbm( (t) Bu)2 can be bent permanently, whereas those of BF2dbm(OMe)2 exhibit an inhomogeneous shearing mode of deformation, and finally BF2dbmOMe crystals are brittle. Quantitative mechanical analysis by nano-indentation on the major facets of the crystals shows that BF2dbm( (t) Bu)2 is soft and compliant with low values of elastic modulus, E, and hardness, H, confirming its superior suceptibility for plastic deformation, which is attributed to the presence of a multitude of slip systems in the crystal structure. In contrast, both BF2dbm(OMe)2 and BF2dbmOMe are considerably stiffer and harder with comparable E and H, which are rationalized through analysis of the structural attributes such as the intermolecular interactions, slip systems and their relative orientation with respect to the indentation direction. As expected from the qualitative mechanical behaviour, prominent ML was observed in BF2dbm( (t) Bu)2, whereas BF2dbm(OMe)2 exhibits only a moderate ML and BF2dbmOMe shows no detectable ML, all examined under identical conditions. These results confirm that the extent of ML in crystalline organic solid-state fluorophore materials can be correlated positively with the extent of plasticity (low recovery). In turn, they offer opportunities to design new and improved efficient ML materials using crystal engineering principles.

  19. SAW parameters on Y-cut langasite structured materials.

    PubMed

    Puccio, Derek; Malocha, Donald C; Saldanha, Nancy; da Cunha, Mauricio Pereira

    2007-09-01

    This paper presents results and investigations of several new, man-made piezoelectric single crystal, Czochralski-grown substrate materials for surface acoustic waves (SAW) applications. These materials, langanite (LGN), langatate (LGT), Sr3TaGa3Si2O14 (STGS), Sr3NbGa3Si2O14 (SNGS), Ca3TaGa3Si2O14 (CTGS), and Ca3NbGa3Si2O14 (CNGS), have the same structure as langasite (LGS) and are of the same crystal class as quartz. These compounds are denser than quartz, resulting in lower phase velocities. They also have higher coupling. Unlike quartz and lithium niobate, there is no degradation of material properties below the material melting points resulting in the possibility of extreme high-temperature operation (> 1000 degrees C). This paper gives a summary of extracted SAW material parameters for various propagation angles on Y-cut substrates of the six materials. Parameters included are electromechanical coupling, phase velocity, transducer capacitance, metal strip reflectivity, and temperature coefficient of frequency. Using previously published fundamental material constants, extracted parameters are compared with predictions for LGT and LGN. In addition, power flow angle and fractional frequency curvature data are reported for propagation angles on CTGS and CNGS Y-cut substrates that exhibit temperature compensation near room temperature. Detailed descriptions of the SAW parameter extraction techniques are given. A discussion of the results is provided, including a comparison of extracted parameters and an overview of possible SAW applications.

  20. Ultrafast characterization of phase-change material crystallization properties in the melt-quenched amorphous phase.

    PubMed

    Jeyasingh, Rakesh; Fong, Scott W; Lee, Jaeho; Li, Zijian; Chang, Kuo-Wei; Mantegazza, Davide; Asheghi, Mehdi; Goodson, Kenneth E; Wong, H-S Philip

    2014-06-11

    Phase change materials are widely considered for application in nonvolatile memories because of their ability to achieve phase transformation in the nanosecond time scale. However, the knowledge of fast crystallization dynamics in these materials is limited because of the lack of fast and accurate temperature control methods. In this work, we have developed an experimental methodology that enables ultrafast characterization of phase-change dynamics on a more technologically relevant melt-quenched amorphous phase using practical device structures. We have extracted the crystallization growth velocity (U) in a functional capped phase change memory (PCM) device over 8 orders of magnitude (10(-10) < U < 10(-1) m/s) spanning a wide temperature range (415 < T < 580 K). We also observed direct evidence of non-Arrhenius crystallization behavior in programmed PCM devices at very high heating rates (>10(8) K/s), which reveals the extreme fragility of Ge2Sb2Te5 in its supercooled liquid phase. Furthermore, these crystallization properties were studied as a function of device programming cycles, and the results show degradation in the cell retention properties due to elemental segregation. The above experiments are enabled by the use of an on-chip fast heater and thermometer called as microthermal stage (MTS) integrated with a vertical phase change memory (PCM) cell. The temperature at the PCM layer can be controlled up to 600 K using MTS and with a thermal time constant of 800 ns, leading to heating rates ∼10(8) K/s that are close to the typical device operating conditions during PCM programming. The MTS allows us to independently control the electrical and thermal aspects of phase transformation (inseparable in a conventional PCM cell) and extract the temperature dependence of key material properties in real PCM devices. PMID:24798660

  1. Synthesis, crystal structure, crystal growth and physical properties of N,N-diethyl anilinium picrate

    NASA Astrophysics Data System (ADS)

    Subramaniyan @ Raja, R.; Anandha Babu, G.; Ramasamy, P.

    2011-11-01

    Crystalline substance of N,N-diethyl anilinium picrate (NNDEAP) has been synthesized and single crystals of NNDEAP were successfully grown for the first time by the slow evaporation solution growth technique at room temperature with dimensions 14×10×10 mm3. The formation of the new crystal has been confirmed by single crystal X-ray diffraction studies. The structural perfection of the grown crystal was analyzed by high resolution X-ray diffraction (HRXRD) measurements. The functional groups of NNDEAP have been identified by Fourier transform infrared spectral studies. Thermogravimetric analysis (TGA) and differential thermal analysis (DTA) have also been carried out and the thermal behavior of NNDEAP has been studied. The UV-vis-NIR studies have been carried out to identify the optical transmittance and the cut off wavelength of NNDEAP is identified. The dielectric loss and the dielectric constant as a function of frequency and temperature were measured for the grown crystal and the nature of variation of dielectric constant εr and dielectric losses (tan δ) were studied. Vicker's hardness test has been carried out on NNDEAP to measure the load dependent hardness. The laser induced surface damage threshold for the grown crystal was measured using Nd:YAG laser.

  2. Materials and structures/ACEE

    NASA Technical Reports Server (NTRS)

    1981-01-01

    Light weight composites made from graphite fibers, glass, or man made materials held in an epoxy matrix, and their application to airframe design are reviewed. The Aircraft Energy Efficiency program is discussed. Characteristics of composites, acceptable risks, building parts and confidence, and aeroelastic tailoring are considered.

  3. Re-structuring protein crystals porosity for biotemplating by chemical modification of lysine residues.

    PubMed

    Cohen-Hadar, Noa; Lagziel-Simis, Shira; Wine, Yariv; Frolow, Felix; Freeman, Amihay

    2011-01-01

    Protein crystals are routinely prepared for the elucidation of protein structure by X-ray crystallography. These crystals present an highly accurate periodical array of protein molecules with accompanying highly ordered porosity made of interconnected voids. The permeability of the porous protein crystals to a wide range of solutes has recently triggered attempts to explore their potential application as biotemplates by a controlled "filling" process for the fabrication of novel, nano-structured composite materials. Gaining control of the porosity of a given protein crystal may lead to the preparation of a series of "biotemplates" enabling different 'filler'/protein content ratios, resulting in different nanostructured composites. One way to gain such control is to produce a series of polymorphic forms of a given "parent-protein" crystal. As protein packing throughout crystallization is primarily dominated by the chemical composition of the surface of protein molecules and its impact on protein-protein interactions, modification of residues exposed on the surface will affect protein packing, leading to modified porosity. Here we propose to provide influence on the porosity of protein crystals for biotemplating by pre-crystallization chemical modification of lysine residues exposed on protein's surface. The feasibility of this approach was demonstrated by the serial application of chemical "modifiers" leading to protein derivatives exhibiting altered porosity by affecting protein "packing" throughout protein crystallization. Screening of a series of modifying agents for lysine modification of hen egg white lysozyme revealed that pre-crystallization modification preserving their positive charge did not affect crystal porosity, while modification resulting in their conversion to negatively charged groups induced dramatic change in protein crystal's packing and porosity. Furthermore, we demonstrate that chemical modification of lysine residues affecting modified

  4. Structure of self - assembled two-dimensional spherical crystals

    NASA Astrophysics Data System (ADS)

    Bausch, Andreas R.

    2004-03-01

    Dense spherical particles on a flat surface usually pack into a simple triangular lattice, similar to billiard balls at the start of a game. The minimum energy configuration for interacting particles on the curved surface of a sphere, however, presents special difficulties, as recognized already by J.J. Thomson. We describe experimental investigations of the structure of two-dimensional spherical crystals. The crystals, formed by beads self-assembled on water droplets in oil, serve as model systems for exploring very general theories about the minimum energy configurations of particles with arbitrary repulsive interactions on curved surfaces. Above a critical system size we find that crystals develop distinctive high-angle grain boundaries or "scars" not found in planar crystals. The number of excess defects in a scar is shown to grow linearly with the dimensionless system size. First experiments where the melting of the crystal structure was observable will be discussed. Dynamic triangulation methods allow the analysis of the dynamics of the defects. Possible modifications towards mechanically stabilized self assembly structures result in so called Colloidosomes, which are promising for many different encapsulation purposes.

  5. Photonics of liquid-crystal structures: A review

    SciTech Connect

    Palto, S. P. Blinov, L. M.; Barnik, M. I.; Lazarev, V. V.; Umanskii, B. A.; Shtykov, N. M.

    2011-07-15

    The original results of studies of the electro-optical and laser effects which have been performed at the Laboratory of Liquid Crystals of the Institute of Crystallography, Russian Academy of Sciences, over the last few years are reviewed. Cholesteric liquid crystals as vivid representatives of photonic structures and their behavior in an electric field are considered in detail. The formation of higher harmonics in the periodic distribution of the director field in a helical liquid crystal structure and, correspondingly, the new (anharmonic) mode of electro-optical effects are discussed. Another group of studies is devoted to bistable light switching by an electric field in chiral nematics. Polarization diffraction gratings controlled by an electric field are also considered. The results of studies devoted to microlasers on various photonic structures with cholesteric and nematic liquid crystals are considered in detail. Particular attention is given to the new regime: leaky-mode lasing. Designs of liquid crystal light amplifiers and their polarization, field, and spectral characteristics are considered in the last section.

  6. Defect-free single-crystal SiGe: a new material from nanomembrane strain engineering.

    PubMed

    Paskiewicz, Deborah M; Tanto, Boy; Savage, Donald E; Lagally, Max G

    2011-07-26

    Many important materials cannot be grown as single crystals in bulk form because strain destroys long-range crystallinity. Among them, alloys of group IV semiconductors, specifically SiGe alloys, have significant technological value. Using nanomembrane strain engineering methods, we demonstrate the fabrication of fully elastically relaxed Si(1-x)Ge(x) nanomembranes (NMs) for use as growth substrates for new materials. To do so, we grow defect-free, uniformly and elastically strained SiGe layers on Si substrates and release the SiGe layers to allow them to relax this strain completely as free-standing NMs. These SiGe NMs are transferred to new hosts and bonded there. We confirm the high structural quality of these new materials and demonstrate their use as substrates for technologically relevant epitaxial films by growing strained-Si layers and thick, lattice-matched SiGe alloy layers on them.

  7. In situ studies of a platform for metastable inorganic crystal growth and materials discovery

    PubMed Central

    Shoemaker, Daniel P.; Hu, Yung-Jin; Chung, Duck Young; Halder, Gregory J.; Chupas, Peter J.; Soderholm, L.; Mitchell, J. F.; Kanatzidis, Mercouri G.

    2014-01-01

    Rapid shifts in the energy, technological, and environmental demands of materials science call for focused and efficient expansion of the library of functional inorganic compounds. To achieve the requisite efficiency, we need a materials discovery and optimization paradigm that can rapidly reveal all possible compounds for a given reaction and composition space. Here we provide such a paradigm via in situ X-ray diffraction measurements spanning solid, liquid flux, and recrystallization processes. We identify four new ternary sulfides from reactive salt fluxes in a matter of hours, simultaneously revealing routes for ex situ synthesis and crystal growth. Changing the flux chemistry, here accomplished by increasing sulfur content, permits comparison of the allowable crystalline building blocks in each reaction space. The speed and structural information inherent to this method of in situ synthesis provide an experimental complement to computational efforts to predict new compounds and uncover routes to targeted materials by design. PMID:25024201

  8. Complementary shapes in columnar liquid crystals: Structural control in homo- and heteronuclear bimetallic assemblies

    SciTech Connect

    Serrette, A.G.; Lai, C.K.; Swager, T.M.

    1994-12-01

    A comprehensive study of the liquid-crystalline properties of 51 bimetallic compounds based upon 1,3,5-triketonate and 1,3,5,7-tetraketonate ligands is reported. These materials are liquid crystalline when six or more side chains are appended to the mesogenic core, and only columnar phases were observed. Most of the liquid crystals were homonuclear dicopper complexes. Schiff-base derivatives of some of the triketones allowed for the synthesis of heteronuclear bimetallic liquid crystals. The NiCu and NiPd Schiff-base complexes are the first heteronuclear liquid crystals with proximate (strongly interacting) metal centers. Other heteronuclear complexes investigated were not liquid crystalline due to the tendency to retain coordinated solvent or to form strongly associated structures in the absence of axial ligands. The use of complementary shapes was demonstrated as a means to generate average relative organizations (correlations) between the complexes. The presence of these correlated structures was shown through comparisons of the structures, phase behavior, and the immiscibility between materials having the same phase but different shapes. Correlated structures were shown which produce average rotations of 90{degrees} and 180{degrees} between nearest-neighbor molecules. A crystal structure of one compound confirmed that a similar superstructure was exhibited in the solid state. In addition, it was found that the correlated structures exhibit relatively short (3.29 {angstrom}) correlations between the mesogens, thereby allowing for strong intermolecular interactions. The ability to control the orientation and relative position of transition metal centers in liquid crystals has applications in the design of new liquid-crystalline materials with useful magnetic and electronic properties. 32 refs., 8 figs., 8 tabs.

  9. Managing Training Materials with Structured Text Design.

    ERIC Educational Resources Information Center

    Streit, Les D.; And Others

    1986-01-01

    Describes characteristics of structured text design; benefits of its use in training; benefits for developers of training materials and steps in preparing training materials. A case study illustrating how the structured text design process solved the sales training needs of the Mercedes-Benz Truck Company is presented. (MBR)

  10. CRYSTAL STRUCTURE ANALYSIS OF A PUTATIVE OXIDOREDUCTASE FROM KLEBSIELLA PNEUMONIAE

    SciTech Connect

    Baig, M.; Brown, A.; Eswaramoorthy, S.; Swaminathan, S.

    2009-01-01

    Klebsiella pneumoniae, a gram-negative enteric bacterium, is found in nosocomial infections which are acquired during hospital stays for about 10% of hospital patients in the United States. The crystal structure of a putative oxidoreductase from K. pneumoniae has been determined. The structural information of this K. pneumoniae protein was used to understand its function. Crystals of the putative oxidoreductase enzyme were obtained by the sitting drop vapor diffusion method using Polyethylene glycol (PEG) 3350, Bis-Tris buffer, pH 5.5 as precipitant. These crystals were used to collect X-ray data at beam line X12C of the National Synchrotron Light Source (NSLS) at Brookhaven National Laboratory (BNL). The crystal structure was determined using the SHELX program and refi ned with CNS 1.1. This protein, which is involved in the catalysis of an oxidation-reduction (redox) reaction, has an alpha/beta structure. It utilizes nicotinamide adenine dinucleotide phosphate (NADP) or nicotine adenine dinucleotide (NAD) to perform its function. This structure could be used to determine the active and co-factor binding sites of the protein, information that could help pharmaceutical companies in drug design and in determining the protein’s relationship to disease treatment such as that for pneumonia and other related pathologies.

  11. The crystal structure of samarosporin I at atomic resolution.

    PubMed

    Gessmann, Renate; Axford, Danny; Evans, Gwyndaf; Brückner, Hans; Petratos, Kyriacos

    2012-11-01

    The atomic resolution structures of samarosporin I have been determined at 100 and 293 K. This is the first crystal structure of a natural 15-residue peptaibol. The amino acid sequence in samarosporin I is identical to emerimicin IV and stilbellin I. Samarosporin is a peptide antibiotic produced by the ascomycetous fungus Samarospora rostrup and belongs to peptaibol subfamily 2. The structures at both temperatures are very similar to each other adopting mainly a 3₁₀-helical and a minor fraction of α-helical conformation. The helices are significantly bent and packed in an antiparallel fashion in the centered monoclinic lattice leaving among them an approximately 10-Å channel extending along the crystallographic twofold axis. Only two ordered water molecules per peptide molecule were located in the channel. Comparisons have been carried out with crystal structures of subfamily 2 16-residue peptaibols antiamoebin and cephaibols. The repercussion of the structural analysis of samarosporin on membrane function is discussed.

  12. CONDENSED MATTER: STRUCTURE, MECHANICAL AND THERMAL PROPERTIES: Crystal Structure and High Hardness Mechanism of Orthorhomic Si2N2O

    NASA Astrophysics Data System (ADS)

    Xiong, Lan-Tian; Cao, Mao-Sheng; Hou, Zhi-Ling

    2009-07-01

    A quasi-single-phase orthorombic Si2N2O compound is obtained by hot-pressing sintering using homogeneous precursors as raw materials under nitrogen atmosphere. The bulk hardness of orthorombic Si2N2O (o-Si2N2O) is investigated by a nanoindenter experiment; the results show that o-Si2N2O with maximal value about 19GPa has a high hardness covalent crystal besides β-Si3N4. It is discovered that the high hardness is mainly attributed to the unique crystal structure. The bridging O atoms in the o-Si2N2O are responsible for decreasing hardness. It is found that the Si-O bonds in the open tetrahedral crystal structure are more easily broken and tilted than other bonds.

  13. Crystal structure of HINT from Helicobacter pylori.

    PubMed

    Tarique, K F; Devi, S; Abdul Rehman, S A; Gourinath, S

    2016-01-01

    Proteins belonging to the histidine triad (HIT) superfamily bind nucleotides and use the histidine triad motif to carry out dinucleotidyl hydrolase, nucleotidyltransferase and phosphoramidite hydrolase activities. Five different branches of this superfamily are known to exist. Defects in these proteins in humans are linked to many diseases such as ataxia, diseases of RNA metabolism and cell-cycle regulation, and various types of cancer. The histidine triad nucleotide protein (HINT) is nearly identical to proteins that have been classified as protein kinase C-interacting proteins (PKCIs), which also have the ability to bind and inhibit protein kinase C. The structure of HINT, which exists as a homodimer, is highly conserved from humans to bacteria and shares homology with the product of fragile histidine triad protein (FHit), a tumour suppressor gene of this superfamily. Here, the structure of HINT from Helicobacter pylori (HpHINT) in complex with AMP is reported at a resolution of 3 Å. The final model has R and Rfree values of 26 and 28%, respectively, with good electron density. Structural comparison with previously reported homologues and phylogenetic analysis shows H. pylori HINT to be the smallest among them, and suggests that it branched out separately during the course of evolution. Overall, this structure has contributed to a better understanding of this protein across the animal kingdom. PMID:26750483

  14. Crystallization of interleukin-18 for structure-based inhibitor design

    PubMed Central

    Krumm, Brian; Meng, Xiangzhi; Xiang, Yan; Deng, Junpeng

    2015-01-01

    Interleukin-18 (IL-18) is a pleiotropic pro-inflammatory cytokine belonging to the IL-1 superfamily. IL-18 plays an important role in host innate and acquired immune defense, with its activity being modulated in vivo by its naturally occurring antagonist IL-18 binding protein (IL-18BP). Recent crystal structures of human IL-18 (hIL-18) in complex with its antagonist or cognate receptor(s) have revealed a conserved binding interface on hIL-18 representing a promising drug target. An important step in this process is obtaining crystals of apo hIL-18 or hIL-18 in complex with small-molecule inhibitors, preferably under low ionic strength conditions. In this study, surface-entropy reduction (SER) and rational protein design were employed to facilitate the crystallization of hIL-18. The results provide an excellent platform for structure-based drug design. PMID:26057800

  15. Structural examination of iridium-based single-crystal preparations

    NASA Astrophysics Data System (ADS)

    Axler, K. M.; Roof, R. B.

    A high-temperature crystal growth experiment produced discrete single-crystal products of AlIr and IrSi. The preparation and examination of these phases is described within. This project is part of a materials compatibility study relating to radioisotopic heat sources. These heat sources are comprised of a PuO2 fuel pellet encapsulated in an Ir alloy containment shell. Th is introduced as an additive within the Ir to maintain ductility. Si and P are picked up inadvertently in the fuel processing. The compatibility of the heat sources with Al is of interest because of potential interactions with Al alloy hardware associated with the heat source environment.

  16. Structures and materials technology for hypersonic aerospacecraft

    NASA Technical Reports Server (NTRS)

    Mccomb, Harvey G., Jr.; Murrow, Harold N.; Card, Michael F.

    1990-01-01

    Major considerations in structural design of a transatmospheric aerospacecraft are discussed. The general direction of progress in structures and materials technology is indicated, and technical areas in structures and materials where further research and development is necessary are indicated. Various structural concepts under study and materials which appear to be most applicable are discussed. Structural design criteria are discussed with particular attention to the factor-of-safety approach and the probabilistic approach. Structural certification requirements for the aerospacecraft are discussed. The kinds of analyses and tests which would be required to certify the structural integrity, safety, and durability of the aerospacecraft are discussed, and the type of test facility needed to perform structural certification tests is identified.

  17. Crystal structure and phase transition of thermoelectric SnSe.

    PubMed

    Sist, Mattia; Zhang, Jiawei; Brummerstedt Iversen, Bo

    2016-06-01

    Tin selenide-based functional materials are extensively studied in the field of optoelectronic, photovoltaic and thermoelectric devices. Specifically, SnSe has been reported to have an ultrahigh thermoelectric figure of merit of 2.6 ± 0.3 in the high-temperature phase. Here we report the evolution of lattice constants, fractional coordinates, site occupancy factors and atomic displacement factors with temperature by means of high-resolution synchrotron powder X-ray diffraction measured from 100 to 855 K. The structure is shown to be cation defective with a Sn content of 0.982 (4). The anisotropy of the thermal parameters of Sn becomes more pronounced approaching the high-temperature phase transition (∼ 810 K). Anharmonic Gram-Charlier parameters have been refined, but data from single-crystal diffraction appear to be needed to firmly quantify anharmonic features. Based on modelling of the atomic displacement parameters the Debye temperature is found to be 175 (4) K. Conflicting reports concerning the different coordinate system settings in the low-temperature and high-temperature phases are discussed. It is also shown that the high-temperature Cmcm phase is not pseudo-tetragonal as commonly assumed.

  18. Crystal structure and phase transition of thermoelectric SnSe.

    PubMed

    Sist, Mattia; Zhang, Jiawei; Brummerstedt Iversen, Bo

    2016-06-01

    Tin selenide-based functional materials are extensively studied in the field of optoelectronic, photovoltaic and thermoelectric devices. Specifically, SnSe has been reported to have an ultrahigh thermoelectric figure of merit of 2.6 ± 0.3 in the high-temperature phase. Here we report the evolution of lattice constants, fractional coordinates, site occupancy factors and atomic displacement factors with temperature by means of high-resolution synchrotron powder X-ray diffraction measured from 100 to 855 K. The structure is shown to be cation defective with a Sn content of 0.982 (4). The anisotropy of the thermal parameters of Sn becomes more pronounced approaching the high-temperature phase transition (∼ 810 K). Anharmonic Gram-Charlier parameters have been refined, but data from single-crystal diffraction appear to be needed to firmly quantify anharmonic features. Based on modelling of the atomic displacement parameters the Debye temperature is found to be 175 (4) K. Conflicting reports concerning the different coordinate system settings in the low-temperature and high-temperature phases are discussed. It is also shown that the high-temperature Cmcm phase is not pseudo-tetragonal as commonly assumed. PMID:27240762

  19. Crystal structure of advanced lithium titanate with lithium oxide additives

    NASA Astrophysics Data System (ADS)

    Hoshino, Tsuyoshi; Sasaki, Kazuya; Tsuchiya, Kunihiko; Hayashi, Kimio; Suzuki, Akihiro; Hashimoto, Takuya; Terai, Takayuki

    2009-04-01

    Li 2TiO 3 is one of the most promising candidates among solid breeder materials proposed for fusion reactors. However, the mass of Li 2TiO 3 was found to decrease with time in the sweep gas mixed with hydrogen. This mass change indicates that the oxygen content of the sample decreased, suggesting the change from Ti 4+ to Ti 3+. In the present paper, the crystal structure and the non-stoichiometry of Li 2TiO 3 added with Li 2O have been extensively investigated by means of X-ray diffraction (XRD) and thermogravimetry. In the case of the Li 2TiO 3 samples used in the present study, LiO-C 2H 5 or LiO-i-C 3H 7 and Ti(O-i-C 3H 7) 4 were mixed in the proportion corresponding to the molar ratio Li 2O/TiO 2 of either 2.00 or 1.00. In thermogravimetry, the mass of this sample decreased with time due to lithium deficiency, where no presence of oxygen deficiency was indicated.

  20. Crystal growth, structural investigation and characterization of newly grown quinolinium derivative single crystal: 1-Ethyl-2-(2-p-tolyl-vinyl)-quinolinium; iodide

    NASA Astrophysics Data System (ADS)

    Karthigha, S.; Kalainathan, S.

    2016-11-01

    A new N-ethyl quinolinium derivative of 1-Ethyl-2-(2-p-tolyl-vinyl)-quinoliniumiodide (PTQI) was synthesized by knoevenagel condensation reaction and single crystal was successfully grown by slow evaporation technique. The grown crystal exhibit a centric monoclinic space group P21/C with a third order nonlinear optical response in their crystalline form. The molecular structure of the crystal was studied by single crystal XRD and NMR spectral analysis. FTIR reveal the existence of vinyl group and functional groups of the grown crystal. The melting point and thermal behaviour of PTQI were investigated using TG/DTA analysis. The linear optical study was done by UV-vis-NIR analysis show that the crystal is transparent in the wavelength range of 472-1100 nm. Photoluminescence study shows that PTQI crystal has green luminescence emission property. The etching study reveals that the title crystal encompasses good crystalline nature and lesser amount of dislocations. Third order nonlinear optical property was determined by Z scan technique and the results making grown crystal as a promising material in the field of nonlinear optical devices.

  1. Synthesis of a mixed-valent tin nitride and considerations of its possible crystal structures

    DOE PAGESBeta

    Caskey, Christopher M.; Holder, Aaron; Shulda, Sarah; Christensen, Steven T.; Diercks, David; Schwartz, Craig P.; Biagioni, David; Nordlund, Dennis; Kukliansky, Alon; Natan, Amir; et al

    2016-04-12

    Recent advances in theoretical structure prediction methods and high-throughput computational techniques are revolutionizing experimental discovery of the thermodynamically stable inorganic materials. Metastable materials represent a new frontier for these studies, since even simple binary non ground state compounds of common elements may be awaiting discovery. However, there are significant research challenges related to non-equilibrium thin film synthesis and crystal structure predictions, such as small strained crystals in the experimental samples and energy minimization based theoretical algorithms. Here we report on experimental synthesis and characterization, as well as theoretical first-principles calculations of a previously unreported mixed-valent binary tin nitride. Thin filmmore » experiments indicate that this novel material is N-deficient SnN with tin in the mixed II/IV valence state and a small low-symmetry unit cell. Theoretical calculations suggest that the most likely crystal structure has the space group 2 (SG2) related to the distorted delafossite (SG166), which is nearly 0.1 eV/atom above the ground state SnN polymorph. This observation is rationalized by the structural similarity of the SnN distorted delafossite to the chemically related Sn3N4 spinel compound, which provides a fresh scientific insight into the reasons for growth of polymorphs of the metastable material. In addition to reporting on the discovery of the simple binary SnN compound, this study illustrates a possible way of combining a wide range of advanced characterization techniques with the first-principle property calculation methods, to elucidate the most likely crystal structure of the previously unreported metastable materials.« less

  2. Synthesis of a mixed-valent tin nitride and considerations of its possible crystal structures.

    PubMed

    Caskey, Christopher M; Holder, Aaron; Shulda, Sarah; Christensen, Steven T; Diercks, David; Schwartz, Craig P; Biagioni, David; Nordlund, Dennis; Kukliansky, Alon; Natan, Amir; Prendergast, David; Orvananos, Bernardo; Sun, Wenhao; Zhang, Xiuwen; Ceder, Gerbrand; Ginley, David S; Tumas, William; Perkins, John D; Stevanovic, Vladan; Pylypenko, Svitlana; Lany, Stephan; Richards, Ryan M; Zakutayev, Andriy

    2016-04-14

    Recent advances in theoretical structure prediction methods and high-throughput computational techniques are revolutionizing experimental discovery of the thermodynamically stable inorganic materials. Metastable materials represent a new frontier for these studies, since even simple binary non-ground state compounds of common elements may be awaiting discovery. However, there are significant research challenges related to non-equilibrium thin film synthesis and crystal structure predictions, such as small strained crystals in the experimental samples and energy minimization based theoretical algorithms. Here, we report on experimental synthesis and characterization, as well as theoretical first-principles calculations of a previously unreported mixed-valent binary tin nitride. Thin film experiments indicate that this novel material is N-deficient SnN with tin in the mixed ii/iv valence state and a small low-symmetry unit cell. Theoretical calculations suggest that the most likely crystal structure has the space group 2 (SG2) related to the distorted delafossite (SG166), which is nearly 0.1 eV/atom above the ground state SnN polymorph. This observation is rationalized by the structural similarity of the SnN distorted delafossite to the chemically related Sn3N4 spinel compound, which provides a fresh scientific insight into the reasons for growth of polymorphs of metastable materials. In addition to reporting on the discovery of the simple binary SnN compound, this paper illustrates a possible way of combining a wide range of advanced characterization techniques with the first-principle property calculation methods, to elucidate the most likely crystal structure of the previously unreported metastable materials. PMID:27083713

  3. Synthesis of a mixed-valent tin nitride and considerations of its possible crystal structures

    NASA Astrophysics Data System (ADS)

    Caskey, Christopher M.; Holder, Aaron; Shulda, Sarah; Christensen, Steven T.; Diercks, David; Schwartz, Craig P.; Biagioni, David; Nordlund, Dennis; Kukliansky, Alon; Natan, Amir; Prendergast, David; Orvananos, Bernardo; Sun, Wenhao; Zhang, Xiuwen; Ceder, Gerbrand; Ginley, David S.; Tumas, William; Perkins, John D.; Stevanovic, Vladan; Pylypenko, Svitlana; Lany, Stephan; Richards, Ryan M.; Zakutayev, Andriy

    2016-04-01

    Recent advances in theoretical structure prediction methods and high-throughput computational techniques are revolutionizing experimental discovery of the thermodynamically stable inorganic materials. Metastable materials represent a new frontier for these studies, since even simple binary non-ground state compounds of common elements may be awaiting discovery. However, there are significant research challenges related to non-equilibrium thin film synthesis and crystal structure predictions, such as small strained crystals in the experimental samples and energy minimization based theoretical algorithms. Here, we report on experimental synthesis and characterization, as well as theoretical first-principles calculations of a previously unreported mixed-valent binary tin nitride. Thin film experiments indicate that this novel material is N-deficient SnN with tin in the mixed ii/iv valence state and a small low-symmetry unit cell. Theoretical calculations suggest that the most likely crystal structure has the space group 2 (SG2) related to the distorted delafossite (SG166), which is nearly 0.1 eV/atom above the ground state SnN polymorph. This observation is rationalized by the structural similarity of the SnN distorted delafossite to the chemically related Sn3N4 spinel compound, which provides a fresh scientific insight into the reasons for growth of polymorphs of metastable materials. In addition to reporting on the discovery of the simple binary SnN compound, this paper illustrates a possible way of combining a wide range of advanced characterization techniques with the first-principle property calculation methods, to elucidate the most likely crystal structure of the previously unreported metastable materials.

  4. Interleukin-22 and its crystal structure.

    PubMed

    Nagem, Ronaldo Alves Pinto; Ferreira Júnior, José Ribamar; Dumoutier, Laure; Renauld, Jean-Christophe; Polikarpov, Igor

    2006-01-01

    Interleukin-22 (IL-22) is a cytokine that regulates the production of acute phase proteins of the immunological response. On binding to its cognate receptor (IL-22R1), which is associated to the interleukin-10 receptor 2 (IL-10R2), IL-22 promotes activation of signal transducer and activator of transcription (STAT) pathway and several other cellular responses. A soluble receptor termed interleukin-22 binding protein (IL-22BP) is also able to bind to IL-22 as a natural protein antagonist, and probably provides systemic regulation of IL-22 activity. This inflammatory response system is analyzed here in terms of its molecular physiology and structural assembly. Three-dimensional (3D) model of IL-22 and structural basis of its interactions with the cognate receptors are discussed.

  5. Recent global trends in structural materials research

    NASA Astrophysics Data System (ADS)

    Murakami, Hideyuki; Ohmura, Takahito; Nishimura, Toshiyuki

    2013-02-01

    Structural materials support the basis of global society, such as infrastructure and transportation facilities, and are therefore essential for everyday life. The optimization of such materials allows people to overcome environmental, energy and resource depletion issues on a global scale. The creation and manufacture of structural materials make a large contribution to economies around the world every year. The use of strong, resistant materials can also have profound social effects, providing a better quality of life at both local and national levels. The Great East Japan Earthquake of 11 March 2011 caused significant structural damage in the Tohoku and Kanto regions of Japan. On a global scale, accidents caused by the ageing and failure of structural materials occur on a daily basis. Therefore, the provision and inspection of structural reliability, safety of nuclear power facilities and construction of a secure and safe society hold primary importance for researchers and engineers across the world. Clearly, structural materials need to evolve further to address both existing problems and prepare for new challenges that may be faced in the future. With this in mind, the National Institute for Materials Science (NIMS) organized the 'NIMS Conference 2012' to host an extensive discussion on a variety of global issues related to the future development of structural materials. Ranging from reconstruction following natural disasters, verification of structural reliability, energy-saving materials to fundamental problems accompanying the development of materials for high safety standards, the conference covered many key issues in the materials industry today. All the above topics are reflected in this focus issue of STAM, which introduces recent global trends in structural materials research with contributions from world-leading researchers in this field. This issue covers the development of novel alloys, current methodologies in the characterization of structural

  6. Crystal structures and morphologies of fractionated milk fat in nanoemulsions.

    PubMed

    Truong, Tuyen; Morgan, Garry P; Bansal, Nidhi; Palmer, Martin; Bhandari, Bhesh

    2015-03-15

    The triacylglycerol (TAG) crystal structures and morphologies of fractionated milk lipids in nanoemulsions were investigated at 4°C. Droplet size (0.17 versus 1.20 μm), lipid composition (stearin versus olein) and cooling rate (1 versus 10°C min(-1)) had an influence on the structural properties. Five crystal polymorphs (α, β'1, β'2, β1, and β2) were formed with either triple and/or double chain length structures in the solid phases of the emulsified systems. X-ray scattering peak intensities were reduced with the nanoemulsion particles. The internal structure of TAG exhibited stacking of individual lamellar layers (3.8-4.2 nm). Various anisometric shapes of fat nanoparticles were formed due to a highly sharp curvature of the nano-size droplets. The shape of olein nanoparticles was more polyhedral compared to the stearin. TAG crystals arranged in a planar-layered organisation at the slower cooling rate. These differences imply that the nanometric confinement of oil droplets modifies the fat crystal habit.

  7. Unusual Features of Crystal Structures of Some Simple Copper Compounds

    ERIC Educational Resources Information Center

    Douglas, Bodie

    2009-01-01

    Some simple copper compounds have unusual crystal structures. Cu[subscript 3]N is cubic with N atoms at centers of octahedra formed by 6 Cu atoms. Cu[subscript 2]O (cuprite) is also cubic; O atoms are in tetrahedra formed by 4 Cu atoms. These tetrahedra are linked by sharing vertices forming two independent networks without linkages between them.…

  8. Redetermination of the crystal structure of NbF4.

    PubMed

    Bandemehr, Jascha; Conrad, Matthias; Kraus, Florian

    2016-08-01

    Single crystals of NbF4, niobium(IV) tetra-fluoride, were synthesized by disproportionation of Nb2F5 at 1273 K in a sealed niobium tube, extracted and studied by single-crystal X-ray diffraction. Previous reports on the crystal structure of NbF4 were based on X-ray powder diffraction data and the observed isotypicity to SnF4 [Gortsema & Didchenko (1965 ▸). Inorg. Chem. 4, 182-186; Schäfer et al. (1965 ▸). J. Less Common Met. 9, 95-104]. The data obtained from a single-crystal X-ray diffraction study meant the atomic coordinates could now be refined as well as their anisotropic displacement parameters, leading to a significant improvement of the structural model of NbF4. In the structure, the Nb atom is octahedron-like surrounded by six F atoms of which four are bridging to other NbF6 octa-hedra, leading to a layer structure extending parallel to the ab plane. PMID:27536416

  9. Redetermination of the crystal structure of NbF4

    PubMed Central

    Bandemehr, Jascha; Conrad, Matthias; Kraus, Florian

    2016-01-01

    Single crystals of NbF4, niobium(IV) tetra­fluoride, were synthesized by disproportionation of Nb2F5 at 1273 K in a sealed niobium tube, extracted and studied by single-crystal X-ray diffraction. Previous reports on the crystal structure of NbF4 were based on X-ray powder diffraction data and the observed isotypicity to SnF4 [Gortsema & Didchenko (1965 ▸). Inorg. Chem. 4, 182–186; Schäfer et al. (1965 ▸). J. Less Common Met. 9, 95–104]. The data obtained from a single-crystal X-ray diffraction study meant the atomic coordinates could now be refined as well as their anisotropic displacement parameters, leading to a significant improvement of the structural model of NbF4. In the structure, the Nb atom is octahedron-like surrounded by six F atoms of which four are bridging to other NbF6 octa­hedra, leading to a layer structure extending parallel to the ab plane. PMID:27536416

  10. The diammoniate of diborane: Crystal structure and hydrogen release

    SciTech Connect

    Bowden, Mark E.; Heldebrant, David J.; Karkamkar, Abhijeet J.; Proffen, Thomas E.; Schenter, Gregory K.; Autrey, Thomas

    2010-10-12

    [(NH3)2BH2]+[BH4]- is formed from the room temperature decomposition of NH4+BH4-, via a NH3BH3 intermediate. Its crystal structure has been determined and contains disordered BH4- ions in 2 distinct sites. Hydrogen release is similar to that from NH3BH3 but with faster kinetics.

  11. Magnetic assembly of nonmagnetic particles into photonic crystal structures.

    PubMed

    He, Le; Hu, Yongxing; Kim, Hyoki; Ge, Jianping; Kwon, Sunghoon; Yin, Yadong

    2010-11-10

    We report the rapid formation of photonic crystal structures by assembly of uniform nonmagnetic colloidal particles in ferrofluids using external magnetic fields. Magnetic manipulation of nonmagnetic particles with size down to a few hundred nanometers, suitable building blocks for producing photonic crystals with band gaps located in the visible regime, has been difficult due to their weak magnetic dipole moment. Increasing the dipole moment of magnetic holes has been limited by the instability of ferrofluids toward aggregation at high concentration or under strong magnetic field. By taking advantage of the superior stability of highly surface-charged magnetite nanocrystal-based ferrofluids, in this paper we have been able to successfully assemble 185 nm nonmagnetic polymer beads into photonic crystal structures, from 1D chains to 3D assemblies as determined by the interplay of magnetic dipole force and packing force. In a strong magnetic field with large field gradient, 3D photonic crystals with high reflectance (83%) in the visible range can be rapidly produced within several minutes, making this general strategy promising for fast creation of large-area photonic crystals using nonmagnetic particles as building blocks.

  12. Analysis of voids in crystal structures: the methods of 'dual' crystal chemistry.

    PubMed

    Blatov, V A; Shevchenko, A P

    2003-01-01

    The theoretical basics of the analysis of voids in crystal structures by means of Voronoi-Dirichlet polyhedra (VDP) and of the graph theory are stated. Topological relations are considered between VDPs and atomic domains in a crystal field. These relations allow the separation of two non-intersecting topological subspaces in a crystal structure, whose connectednesses are defined by two finite 'reduced' graphs. The first, 'direct', subspace includes the atoms (VDP centres) and the network of interatomic bonds (VDP faces), the second, 'dual', one comprises the void centres (VDP vertices) and the system of channels (VDP edges) between them. Computer methods of geometrical-topological analysis of the 'dual' subspace are developed and implemented within the program package TOPOS. They are designed for automatically restoring the system of channels, visualizing and sizing voids and void conglomerates, dimensional analysis of continuous void systems, and comparative topological analysis of 'dual' subspaces for various substances. The methods of analysis of 'dual' and 'direct' subspaces are noted to differ from each other only in some details that allows the term 'dual' crystal chemistry to be introduced. The efficiency of the methods is shown with the analysis of compounds of different chemical nature: simple substances, ionic structures, superionic conductors, zeolites, clathrates, organic supramolecular complexes. PMID:12496460

  13. A preliminary review of organic materials single crystal growth by the Czochralski technique

    NASA Technical Reports Server (NTRS)

    Penn, B. G.; Shields, A. W.; Frazier, D. O.

    1988-01-01

    The growth of single crystals of organic compounds by the Czochralski method is reviewed. From the literature it is found that single crystals of benzil, a nonlinear optical material with a d sub 11 value of 11.2 + or - 1.5 x d sub 11 value of alpha quartz, has fewer dislocations than generally contained in Bridgman crystals. More perfect crystals were grown by repeated Czochralski growth. This consists of etching away the defect-containing portion of a Czochralski grown crystal and using it as a seed for further growth. Other compounds used to grow single crystals are benzophenone, 12-tricosanone (laurone), and salol. The physical properties, growth apparatus, and processing conditions presented in the literature are discussed. Moreover, some of the possible advantages of growing single crystals of organic compounds in microgravity to obtain more perfect crystals than on Earth are reviewed.

  14. VO{sub 2} (A): Reinvestigation of crystal structure, phase transition and crystal growth mechanisms

    SciTech Connect

    Rao Popuri, Srinivasa; Artemenko, Alla; Labrugere, Christine; Miclau, Marinela; Villesuzanne, Antoine; Pollet, Michaël

    2014-05-01

    Well crystallized VO{sub 2} (A) microrods were grown via a single step hydrothermal reaction in the presence of V{sub 2}O{sub 5} and oxalic acid. With the advantage of high crystalline samples, we propose P4/ncc as an appropriate space group at room temperature. From morphological studies, we found that the oriented attachment and layer by layer growth mechanisms are responsible for the formation of VO{sub 2} (A) micro rods. The structural and electronic transitions in VO{sub 2} (A) are strongly first order in nature, and a marked difference between the structural transition temperatures and electronic transitions temperature was evidenced. The reversible intra- (LTP-A to HTP-A) and irreversible inter- (HTP-A to VO{sub 2} (M1)) structural phase transformations were studied by in-situ powder X-ray diffraction. Attempts to increase the size of the VO{sub 2} (A) microrods are presented and the possible formation steps for the flower-like morphologies of VO{sub 2} (M1) are described. - Graphical abstract: Using a single step and template free hydrothermal synthesis, well crystallized VO{sub 2} (A) microrods were prepared and the P4/ncc space group was assigned to the room temperature crystal structure. Reversible and irreversible phase transitions among different VO{sub 2} polymorphs were identified and their progressive nature was highlighted. Attempts to increase the microrods size, involving layer by layer formation mechanisms, are presented. - Highlights: • Highly crystallized VO{sub 2} (A) microrods were grown via a single step hydrothermal process. • The P4/ncc space group was determined for VO{sub 2} (A) at room temperature. • The electronic structure and progressive nature of the structural phase transition were investigated. • A weak coupling between structural and electronic phase transitions was identified. • Different crystallite morphologies were discussed in relation with growth mechanisms.

  15. Crystal growth, spectral, structural and optical studies of π-conjugated stilbazolium crystal: 4-bromobenzaldehyde-4'-N'-methylstilbazolium tosylate.

    PubMed

    Krishna Kumar, M; Sudhahar, S; Bhagavannarayana, G; Mohan Kumar, R

    2014-05-01

    Nonlinear optical (NLO) organic compound, 4-bromobenzaldehyde-4'-N'-methylstilbazolium tosylate was synthesized by reflux method. The formation of molecular complex was confirmed from (1)H NMR, FT-IR and FT-Raman spectral analyses. The single crystals were grown by slow evaporation solution growth method and the crystal structure and atomic packing of grown crystal was identified. The morphology and growth axis of grown crystal were determined. The crystal perfection was analyzed using high resolution X-ray diffraction study on (001) plane. Thermal stability, decomposition stages and melting point of the grown crystal were analyzed. The optical absorption coefficient (α) and energy band gap (E(g)) of the crystal were determined using UV-visible absorption studies. Second harmonic generation efficiency of the grown crystal was examined by Kurtz powder method with different particle size using 1064 nm laser. Laser induced damage threshold study was carried out for the grown crystal using Nd:YAG laser. PMID:24531108

  16. Band structures in Sierpinski triangle fractal porous phononic crystals

    NASA Astrophysics Data System (ADS)

    Wang, Kai; Liu, Ying; Liang, Tianshu

    2016-10-01

    In this paper, the band structures in Sierpinski triangle fractal porous phononic crystals (FPPCs) are studied with the aim to clarify the effect of fractal hierarchy on the band structures. Firstly, one kind of FPPCs based on Sierpinski triangle routine is proposed. Then the influence of the porosity on the elastic wave dispersion in Sierpinski triangle FPPCs is investigated. The sensitivity of the band structures to the fractal hierarchy is discussed in detail. The results show that the increase of the hierarchy increases the sensitivity of ABG (Absolute band gap) central frequency to the porosity. But further increase of the fractal hierarchy weakens this sensitivity. On the same hierarchy, wider ABGs could be opened in Sierpinski equilateral triangle FPPC; whilst, a lower ABG could be opened at lower porosity in Sierpinski right-angled isosceles FPPCs. These results will provide a meaningful guidance in tuning band structures in porous phononic crystals by fractal design.

  17. Domain structures in nematic liquid crystals on a polycarbonate surface.

    PubMed

    Parshin, Alexander M; Gunyakov, Vladimir A; Zyryanov, Victor Y; Shabanov, Vasily F

    2013-01-01

    Alignment of nematic liquid crystals on polycarbonate films obtained with the use of solvents with different solvations is studied. Domain structures occurring during the growth on the polymer surface against the background of the initial thread-like or schlieren texture are demonstrated. It is established by optical methods that the domains are stable formations visualizing the polymer surface structures. In nematic droplets, the temperature-induced transition from the domain structure with two extinction bands to the structure with four bands is observed. This transition is shown to be caused by reorientation of the nematic director in the liquid crystal volume from the planar alignment to the homeotropic state with the pronounced radial configuration of nematic molecules on the surface. The observed textures are compared with different combinations of the volume LC orientations and the radial distribution of the director field and the disclination lines at the polycarbonate surface. PMID:23965955

  18. Crystal Structure of the Bacillus subtilis Superoxide Dismutase

    SciTech Connect

    Liu, Ping; Ewis, H.E.; Huang, Y.-J; Lu, C.-D.; Tai, P.C.; Weber, Irene T.

    2008-06-01

    The sodA gene of Bacillus subtilis was expressed in Escherichia coli, purified and crystallized. The crystal structure of MnSOD was solved by molecular replacement with four dimers per asymmetric unit and refined to an R factor of 21.1% at 1.8 {angstrom} resolution. The dimer structure is very similar to that of the related enzyme from B. anthracis. Larger structural differences were observed with the human MnSOD, which has one less helix in the helical domain and a longer loop between two -strands and also showed differences in three amino acids at the intersubunit interface in the dimer compared with the two bacterial MnSODs. These structural differences can be exploited in the design of drugs that selectively target the Bacillus enzymes.

  19. Crystal structure and stereochemistry study of 2-substituted benzoxazole derivatives.

    PubMed

    Mabied, Ahmed F; Shalaby, Elsayed M; Zayed, Hamdia A; El-Kholy, Esmat; Farag, Ibrahim S A; Ahmed, Naima A

    2014-01-01

    The structure of 2-[(4-chlorophenylazo) cyanomethyl] benzoxazole, C15H9ClN4O (I), has triclinic ([Formula: see text]) symmetry. The structure displays N-H ⋯ N hydrogen bonding. The structure of 2-[(arylidene) cyanomethyl] benzoxazoles, C17H10N2O3 (II), has triclinic ([Formula: see text]) symmetry. The structure displays C-H ⋯ N, C-H ⋯ C hydrogen bonding. In (I), the chlorophenyl and benzoxazole groups adopt a trans configuration with respect to the central cyanomethyle hydrazone moiety. Compound (II) crystallized with two molecules in the asymmetric unit shows cisoid conformation between cyano group and benzoxazole nitrogen, contrary to (I). In (II) the benzodioxole has an envelope conformation (the C17 atom is the flap atom). The molecular geometry obtained using molecular mechanics (MM) calculations has been discussed along with the results of single crystal analysis.

  20. Domain Structures in Nematic Liquid Crystals on a Polycarbonate Surface

    PubMed Central

    Parshin, Alexander M.; Gunyakov, Vladimir A.; Zyryanov, Victor Y.; Shabanov, Vasily F.

    2013-01-01

    Alignment of nematic liquid crystals on polycarbonate films obtained with the use of solvents with different solvations is studied. Domain structures occurring during the growth on the polymer surface against the background of the initial thread-like or schlieren texture are demonstrated. It is established by optical methods that the domains are stable formations visualizing the polymer surface structures. In nematic droplets, the temperature-induced transition from the domain structure with two extinction bands to the structure with four bands is observed. This transition is shown to be caused by reorientation of the nematic director in the liquid crystal volume from the planar alignment to the homeotropic state with the pronounced radial configuration of nematic molecules on the surface. The observed textures are compared with different combinations of the volume LC orientations and the radial distribution of the director field and the disclination lines at the polycarbonate surface. PMID:23965955

  1. Domain structures in nematic liquid crystals on a polycarbonate surface.

    PubMed

    Parshin, Alexander M; Gunyakov, Vladimir A; Zyryanov, Victor Y; Shabanov, Vasily F

    2013-01-01

    Alignment of nematic liquid crystals on polycarbonate films obtained with the use of solvents with different solvations is studied. Domain structures occurring during the growth on the polymer surface against the background of the initial thread-like or schlieren texture are demonstrated. It is established by optical methods that the domains are stable formations visualizing the polymer surface structures. In nematic droplets, the temperature-induced transition from the domain structure with two extinction bands to the structure with four bands is observed. This transition is shown to be caused by reorientation of the nematic director in the liquid crystal volume from the planar alignment to the homeotropic state with the pronounced radial configuration of nematic molecules on the surface. The observed textures are compared with different combinations of the volume LC orientations and the radial distribution of the director field and the disclination lines at the polycarbonate surface.

  2. Microstructure of Li(Mn{sub 1/3}Ni{sub 1/3}Co{sub 1/3})O{sub 2} cathode material for lithium ion battery: Dependence of crystal structure on calcination and heat-treatment temperature

    SciTech Connect

    Kabi, S.; Ghosh, A.

    2013-09-01

    Graphical abstract: TEM micrograph of Li(Mn{sub 1/3}Ni{sub 1/3}Co{sub 1/3})O{sub 2} compound calcined at 900 °C. - Highlights: • Synthesis condition of Li(Mn{sub 1/3}Ni{sub 1/3}Co{sub 1/3})O{sub 2} compound was optimized. • Effect of calcination and heat treatment on the structure was investigated. • Controlled heat-treatment reduced cation mixing and improved structural ordering. • Calcination and heat-treatment condition affected distribution of particle size. - Abstract: Cathode compounds of composition Li(Mn{sub 1/3}Ni{sub 1/3}Co{sub 1/3})O{sub 2} have been prepared by calcination of the precursor materials at 700, 800, 900 and 1000 °C for 24 h and by subsequent heat-treatments at 1100 °C for 4–6 h. It has been observed that the structural ordering and particle size increase with increasing calcination temperature. The compounds calcined at 700 °C and 800 °C are not well-crystallized, but the distribution of particles is uniform. However, the compounds calcined at 900 °C and 1000 °C are well-crystallized with a non-uniform distribution of particles. The compounds calcined at 900 °C are well-crystallized with a well-ordered hexagonal structure. The samples calcined at 800 °C and heat treated at 1100 °C for 4 h also show same structure. They have smooth surface morphology with uniform distribution of particles in the sub-micron (0.15–0.40 μm) range and less amount of cation mixing.

  3. Structural diversity in hybrid organic-inorganic lead iodide materials.

    PubMed

    Weber, Oliver J; Marshall, Kayleigh L; Dyson, Lewis M; Weller, Mark T

    2015-12-01

    The structural chemistry of hybrid organic-inorganic lead iodide materials has become of increasing significance for energy applications since the discovery and development of perovskite solar cells based on methylammonium lead iodide. Seven new hybrid lead iodide compounds have been synthesized and structurally characterized using single-crystal X-ray diffraction. The lead iodide units in materials templated with bipyridyl, 1,2-bis(4-pyridyl)ethane, 1,2-di(4-pyridyl)ethylene and imidazole adopt one-dimensional chain structures, while crystallization from solutions containing piperazinium cations generates a salt containing isolated [PbI6](4-) octahedral anions. Templating with 4-chlorobenzylammonium lead iodide adopts the well known two-dimensional layered perovskite structure with vertex shared sheets of composition [PbI4](2-) separated by double layers of organic cations. The relationships between the various structures determined, their compositions, stability and hydrogen bonding between the protonated amine and the iodide ions of the PbI6 octahedra are described. PMID:26634723

  4. Radiation Effects on Spacecraft Structural Materials

    SciTech Connect

    Wang, Jy-An J.; Ellis, Ronald J.; Hunter, Hamilton T.; Singleterry, Robert C. Jr.

    2002-07-01

    Research is being conducted to develop an integrated technology for the prediction of aging behavior for space structural materials during service. This research will utilize state-of-the-art radiation experimental apparatus and analysis, updated codes and databases, and integrated mechanical and radiation testing techniques to investigate the suitability of numerous current and potential spacecraft structural materials. Also included are the effects on structural materials in surface modules and planetary landing craft, with or without fission power supplies. Spacecraft structural materials would also be in hostile radiation environments on the surface of the moon and planets without appreciable atmospheres and moons around planets with large intense magnetic and radiation fields (such as the Jovian moons). The effects of extreme temperature cycles in such locations compounds the effects of radiation on structural materials. This paper describes the integrated methodology in detail and shows that it will provide a significant technological advance for designing advanced spacecraft. This methodology will also allow for the development of advanced spacecraft materials through the understanding of the underlying mechanisms of material degradation in the space radiation environment. Thus, this technology holds a promise for revolutionary advances in material damage prediction and protection of space structural components as, for example, in the development of guidelines for managing surveillance programs regarding the integrity of spacecraft components, and the safety of the aging spacecraft. (authors)

  5. Crystallization studies of lunar igneous rocks: crystal structure of synthetic armalcolite.

    PubMed

    Lind, M D; Housley, R M

    1972-02-01

    Crystals of armalcolite, Mg(0.5)Fe(0.5)Ti(2)O(5), up to several millimeters in length have been grown from a glass initially having the composition of lunar rock 10017. A single-crystal x-ray study has confirmed that the crystals are isomorphous with pseudobrookite and has shown that the cations are strongly ordered, with the Ti(4+) ions occupying the 8f sites and the Fe(2+) and Mg(2+) ions randomly distributed over the 4c sites. An examination of karrooite, MgTi(2)O(5), has revealed a similar distribution of Mg(2+) and Ti(4+) ions. A reexamination of earlier x-ray and Mössbauer data for pseudobrookite, Fe(2)TiO(5), has shown that it is more consistent with this type of ordering than with the inverse structure that has been generally assumed.

  6. Serendibite, a Complicated, New, Inorganic Crystal Structure

    PubMed Central

    Buerger, Martin J.; Venkatakrishnan, V.

    1974-01-01

    Serendibite with very similar analyses is known from Ceylon and New York. The triclinic cell of symmetry P[unk] and volume 670.9 Å3 contains 2Ca1.64Mg2.64Fe0.27IIAl4.64B1.66Si3O20, with 14 metal atoms and 20 oxygen atoms in the asymmetric unit. It was solved by the “direct” method of transforming the ordinary three-dimensional Patterson function into an approximation of the electron density by using conjugate peaks and minimum functions, followed by successive Fourier syntheses and least-squares refinement to R = 7.1%. This new structure is composed of interrupted brucite-type layers which form an octahedral framework, and winged single chains of tetrahedra. The structure has units of similar, but not identical, geometry to those of the minerals sapphirine and aenigmatite, and these similar units are assembled in a different way. PMID:16592193

  7. Crystal structure of new AsS2 compound

    NASA Astrophysics Data System (ADS)

    Bolotina, N. B.; Brazhkin, V. V.; Dyuzheva, T. I.; Lityagina, L. M.; Kulikova, L. F.; Nikolaev, N. A.; Verin, I. A.

    2013-01-01

    AsS2 single crystals have been obtained for the first time from an As2S3 melt at pressures above 6 GPa and temperatures above 800 K in the As2S3 → AsS + AsS2 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.

  8. Fractal structures of dendrites in GaSe crystals

    NASA Astrophysics Data System (ADS)

    Kolesnikov, N. N.; Borisenko, E. B.; Borisenko, D. N.; Bozhko, S. I.

    2008-07-01

    Solidification of melts at substantial supercooling is associated with instability on the growth front. This causes growth of dendrites, which form as a branched tree in a crystal. In the layered melt-grown GaSe crystals dendrites are observed, if growth rates are rather high [N.N. Kolesnikov, E.B. Borisenko, D.N. Borisenko, V.K. Gartman, Influence of growth conditions on microstructure and properties of GaSe crystals, J. Crystal Growth 300 (2) (2007) 294-298]. Models based on solution of the thermal diffusion problem are traditionally used to describe dendrite growth. Solution of this problem requires information about several physical parameters, such as diffusion coefficient, heat conductivity coefficient and supercooling at the solid/liquid interface. The study of scale invariance of dendrites formed in a crystal provides a new approach to solution of the dynamic growth problem. The calculated fractal dimensionality of the experimentally observed dendrites in GaSe crystals is D=1.7. It coincides with dimensionality of the clusters obtained through computer simulation in terms of the model of diffusion-limited aggregation (DLA). This result provides a new approach to description of the dynamics of dendrite growth. We have shown that the dendrite growth mechanism in the layered semiconductor crystals can be described by a two-dimensional DLA model. It is shown that probabilistic simulation can be used to show the development of a dendrite in any material. In contrast to the classical theories of dendrite growth, this approach does not require information on physical parameters.

  9. Structural evolution in the crystallization of rapid cooling silver melt

    SciTech Connect

    Tian, Z.A.; Dong, K.J.; Yu, A.B.

    2015-03-15

    The structural evolution in a rapid cooling process of silver melt has been investigated at different scales by adopting several analysis methods. The results testify Ostwald’s rule of stages and Frank conjecture upon icosahedron with many specific details. In particular, the cluster-scale analysis by a recent developed method called LSCA (the Largest Standard Cluster Analysis) clarified the complex structural evolution occurred in crystallization: different kinds of local clusters (such as ico-like (ico is the abbreviation of icosahedron), ico-bcc like (bcc, body-centred cubic), bcc, bcc-like structures) in turn have their maximal numbers as temperature decreases. And in a rather wide temperature range the icosahedral short-range order (ISRO) demonstrates a saturated stage (where the amount of ico-like structures keeps stable) that breeds metastable bcc clusters. As the precursor of crystallization, after reaching the maximal number bcc clusters finally decrease, resulting in the final solid being a mixture mainly composed of fcc/hcp (face-centred cubic and hexagonal-closed packed) clusters and to a less degree, bcc clusters. This detailed geometric picture for crystallization of liquid metal is believed to be useful to improve the fundamental understanding of liquid–solid phase transition. - Highlights: • A comprehensive structural analysis is conducted focusing on crystallization. • The involved atoms in our analysis are more than 90% for all samples concerned. • A series of distinct intermediate states are found in crystallization of silver melt. • A novelty icosahedron-saturated state breeds the metastable bcc state.

  10. Tailor-made force fields for crystal-structure prediction.

    PubMed

    Neumann, Marcus A

    2008-08-14

    A general procedure is presented to derive a complete set of force-field parameters for flexible molecules in the crystalline state on a case-by-case basis. The force-field parameters are fitted to the electrostatic potential as well as to accurate energies and forces generated by means of a hybrid method that combines solid-state density functional theory (DFT) calculations with an empirical van der Waals correction. All DFT calculations are carried out with the VASP program. The mathematical structure of the force field, the generation of reference data, the choice of the figure of merit, the optimization algorithm, and the parameter-refinement strategy are discussed in detail. The approach is applied to cyclohexane-1,4-dione, a small flexible ring. The tailor-made force field obtained for cyclohexane-1,4-dione is used to search for low-energy crystal packings in all 230 space groups with one molecule per asymmetric unit, and the most stable crystal structures are reoptimized in a second step with the hybrid method. The experimental crystal structure is found as the most stable predicted crystal structure both with the tailor-made force field and the hybrid method. The same methodology has also been applied successfully to the four compounds of the fourth CCDC blind test on crystal-structure prediction. For the five aforementioned compounds, the root-mean-square deviations between lattice energies calculated with the tailor-made force fields and the hybrid method range from 0.024 to 0.053 kcal/mol per atom around an average value of 0.034 kcal/mol per atom.

  11. Tailor-made force fields for crystal-structure prediction.

    PubMed

    Neumann, Marcus A

    2008-08-14

    A general procedure is presented to derive a complete set of force-field parameters for flexible molecules in the crystalline state on a case-by-case basis. The force-field parameters are fitted to the electrostatic potential as well as to accurate energies and forces generated by means of a hybrid method that combines solid-state density functional theory (DFT) calculations with an empirical van der Waals correction. All DFT calculations are carried out with the VASP program. The mathematical structure of the force field, the generation of reference data, the choice of the figure of merit, the optimization algorithm, and the parameter-refinement strategy are discussed in detail. The approach is applied to cyclohexane-1,4-dione, a small flexible ring. The tailor-made force field obtained for cyclohexane-1,4-dione is used to search for low-energy crystal packings in all 230 space groups with one molecule per asymmetric unit, and the most stable crystal structures are reoptimized in a second step with the hybrid method. The experimental crystal structure is found as the most stable predicted crystal structure both with the tailor-made force field and the hybrid method. The same methodology has also been applied successfully to the four compounds of the fourth CCDC blind test on crystal-structure prediction. For the five aforementioned compounds, the root-mean-square deviations between lattice energies calculated with the tailor-made force fields and the hybrid method range from 0.024 to 0.053 kcal/mol per atom around an average value of 0.034 kcal/mol per atom. PMID:18642947

  12. Transport of nanoparticulate material in self-assembled block copolymer micelle solutions and crystals.

    PubMed

    Cheng, Vicki A; Walker, Lynn M

    2016-01-01

    Water soluble poly(ethylene oxide)-poly(propylene oxide)-poly(ethylene oxide) [PEO-PPO-PEO] triblock copolymers self-assemble into thermoreversible micellar crystals comprised of periodically spaced micelles. The micelles have PPO cores surrounded by hydrated PEO coronas and the dimensions of the unit cell of the organized micelles is on the order of several to tens of nanometers. Fluorescence recovery after photobleaching (FRAP) is used to quantify nanoparticle transport in these nanostructured polymer micelle systems. Diffusivity of bovine serum albumin (BSA, Dh ∼ 7 nm) is quantified across a wide range of polymer, or micelle, concentrations covering both the disordered fluid as well as the structured micellar crystal to understand the effects of nanoscale structure on particle transport. Measured particle diffusivity in these micellar systems is reduced by as much as four orders of magnitude when compared to diffusivity in free solution. Diffusivity in the disordered micellar fluid is best understood in terms of diffusion through a polymeric solution, while transport in the structured micellar phase is possibly due to hopping between interstitial sites. These results not only show that the nanoscale structures of the micelles have a measureable impact on particle diffusivity, but also demonstrate the ability to tune nanoscale transport in self-assembled materials.

  13. Thermodynamics of sublimation, crystal lattice energies, and crystal structures of racemates and enantiomers: (+)- and (+/-)-ibuprofen.

    PubMed

    Perlovich, German L; Kurkov, Sergey V; Hansen, Lars Kr; Bauer-Brandl, Annette

    2004-03-01

    Thermodynamic differences between ibuprofen (IBP) racemate and the (+)-enantiomer were studied by X-ray diffraction, thermoanalysis, and crystal energy calculations. The thermodynamic functions of sublimation (as a measure of crystal lattice energy) were obtained by the transpiration method. The sublimation enthalpies (DeltaH(sub)) of (+/-)-IBP and (+)-IBP are 115.8 +/- 0.6 and 107.4 +/- 0.5 kJ. mol(-1), respectively. Using the temperature dependency of the saturated vapor pressure, the relative fractions of enthalpy and entropy of the sublimation process were calculated, and the sublimation process for both the racemate and the enantiomer was found to be enthalpy driven (62%). Two different force fields, Mayo et al. (M) and Gavezzotti (G), were used for comparative analysis of crystal lattice energies. Both force fields revealed that the van der Waals term contributes more to the packing energy in (+)-IBP than in (+/-)-IBP. The hydrogen bonding energy, however, contributes at 29.7 and 32.3% to the total crystal lattice energy in (+)-IBP and (+/-)-IBP (M), respectively. Furthermore, different structure fragments of the IBP molecule were analyzed with respect to their contribution to nonbonded van der Waals interactions. The effect of the C-H distance on the van der Waals term of the crystal lattice energy was also studied.

  14. Crystal structure of 4-carbamoylpyridinium chloride.

    PubMed

    Fellows, Simon M; Prior, Timothy J

    2016-04-01

    The hydro-chloride salt of isonicotinamide, C6H7N2O(+)·Cl(-), has been synthesized from a dilute solution of hydro-chloric acid in aceto-nitrile. The compound displays monoclinic symmetry (space group C2/c) at 150 K, similar to the related hydro-chloride salt of nicotinamide. The asymmetric unit contains one protonated isonicotinamide mol-ecule and a chloride anion. An array of hydrogen-bonding inter-actions, including a peculiar bifurcated pyridinium-chloride inter-action, results in linear chains running almost perpendicularly in the [150] and [1-50] directions within the structure. A description of the hydrogen-bonding network and comparison with similar compounds are presented. PMID:27375858

  15. Crystal structure of 4-carbamoylpyridinium chloride

    PubMed Central

    Fellows, Simon M.; Prior, Timothy J.

    2016-01-01

    The hydro­chloride salt of isonicotinamide, C6H7N2O+·Cl−, has been synthesized from a dilute solution of hydro­chloric acid in aceto­nitrile. The compound displays monoclinic symmetry (space group C2/c) at 150 K, similar to the related hydro­chloride salt of nicotinamide. The asymmetric unit contains one protonated isonicotinamide mol­ecule and a chloride anion. An array of hydrogen-bonding inter­actions, including a peculiar bifurcated pyridinium–chloride inter­action, results in linear chains running almost perpendicularly in the [150] and [1-50] directions within the structure. A description of the hydrogen-bonding network and comparison with similar compounds are presented. PMID:27375858

  16. Crystal structures of Ziegler-Natta catalyst supports.

    PubMed

    Malizia, Federica; Fait, Anna; Cruciani, Giuseppe

    2011-12-01

    The crystal structures of three MgCl(2)·nEtOH complexes with n=1.5, 2.8, and 3.3 have been fully determined. Such complexes are the fundamental precursors for Ziegler-Natta polymerization catalysts used to produce polyolefins on a multimillion-ton scale worldwide. The ab initio structure solution showed that the structure of MgCl(2)·nEtOH complexes with n=1.5 and 2.8 are based on ribbons of metal-centered octahedra, whereas for n=3.3 this chainlike arrangement breaks into a threadlike structure of isolated octahedra linked by hydrogen bonds. A clear correlation between catalyst performance and the crystal structure of precursors has been found, and reveals the fundamental role of the latter in determining catalyst properties. The direct knowledge of building blocks in the precursor structures will help to develop more accurate models for activated catalysts. These models will not require the arbitrary and oversimplified assumption of locating the catalyst active sites on selected cut surfaces of the α-MgCl(2) crystal lattice. PMID:22052708

  17. Space structures concepts and materials

    NASA Technical Reports Server (NTRS)

    Nowitzky, A. M.; Supan, E. C.

    1988-01-01

    An extension is preseted of the evaluation of graphite/aluminum metal matrix composites (MMC) for space structures application. A tubular DWG graphite/aluminum truss assembly was fabricated having the structural integrity and thermal stability needed for space application. DWG is a proprietary thin ply continuous graphite reinforced aluminum composite. The truss end fittings were constructed using the discontinuous ceramic particulate reinforced MMC DWAl 20 (trademark). Thermal stability was incorporated in the truss by utilizing high stiffness, negative coefficient of thermal expansion (CTE) P100 graphite fibers in a 6061 aluminum matrix, crossplied to provide minimized CTE in the assembled truss. Tube CTE was designed to be slightly negative to offset the effects of the end fitting and sleeve, CTE values of which are approx. 1/2 that of aluminum. In the design of the truss configuration, the CTE contribution of each component was evaluated to establish the component dimension and layup configuration required to provide a net zero CTE in the subassemblies which would then translate to a zero CTE for the entire truss bay produced.

  18. Modeling liquid crystal bilayer structures with minimal surfaces.

    PubMed

    Enlow, J D; Enlow, R L; McGrath, K M; Tate, M W

    2004-01-22

    This paper describes a new convenient and accurate method of calculating x-ray diffraction integrated intensities from detailed cubic bilayer structures. The method is employed to investigate the structure of a particular surfactant system (didodecyldimethylammonium bromide in a solution of oil and heavy water), for which single-crystal experimental data have recently been collected. The diffracted peak intensities correlate well with theoretical structures based on mathematical minimal surfaces. Optimized electron density profiles of the bilayer are presented, providing new insight into key features of the bilayer structure.

  19. Graphene as a protein crystal mounting material to reduce background scatter

    PubMed Central

    Wierman, Jennifer L.; Alden, Jonathan S.; Kim, Chae Un; McEuen, Paul L.; Gruner, Sol M.

    2013-01-01

    The overall signal-to-noise ratio per unit dose for X-ray diffraction data from protein crystals can be improved by reducing the mass and density of all material surrounding the crystals. This article demonstrates a path towards the practical ultimate in background reduction by use of atomically thin graphene sheets as a crystal mounting platform for protein crystals. The results show the potential for graphene in protein crystallography and other cases where X-ray scatter from the mounting material must be reduced and specimen dehydration prevented, such as in coherent X-ray diffraction imaging of microscopic objects. PMID:24068843

  20. Projection structure of frog rhodopsin in two crystal forms.

    PubMed Central

    Schertler, G F; Hargrave, P A

    1995-01-01

    Rhodopsin is the G protein-coupled receptor that upon light activation triggers the visual transduction cascade. Rod cell outer segment disc membranes were isolated from dark-adapted frog retinas and were extracted with Tween detergents to obtain two-dimensional rhodopsin crystals for electron crystallography. When Tween 80 was used, tubular structures with a p2 lattice (a = 32 A, b = 83 A, gamma = 91 degrees) were formed. The use of a Tween 80/Tween 20 mixture favored the formation of larger p22(1)2(1) lattices (a = 40 A, b = 146 A, gamma = 90 degrees). Micrographs from frozen hydrated frog rhodopsin crystals were processed, and projection structures to 7-A resolution for the p22(1)2(1) form and to 6-A resolution for the p2 form were calculated. The maps of frog rhodopsin in both crystal forms are very similar to the 9-A map obtained previously for bovine rhodopsin and show that the arrangement of the helices is the same. In a tentative topographic model, helices 4, 6, and 7 are nearly perpendicular to the plane of the membrane. In the higher-resolution projection maps of frog rhodopsin, helix 5 looks more tilted than it appeared previously. The quality of the two frog rhodopsin crystals suggests that they would be suitable to obtain a three-dimensional structure in which all helices would be resolved. Images Fig. 1 Fig. 2 Fig. 6 PMID:8524807

  1. The Influence of Reduced Gravity on the Crystal Growth of Electronic Materials

    NASA Technical Reports Server (NTRS)

    Su, Ching-Hua; Gillies, D. C.; Szofran, F. R.; Watring, D. A.; Lehoczky, S. L.

    1996-01-01

    The imperfections in the grown crystals of electronic materials, such as compositional nonuniformity, dopant segregation and crystalline structural defects, are detrimental to the performance of the opto-electronic devices. Some of these imperfections can be attributed to effects caused by Earth gravity during crystal growth process and four areas have been identified as the uniqueness of material processing in reduced gravity environment. The significant results of early flight experiments, i.e. prior to space shuttle era, are briefly reviewed followed by an elaborated review on the recent flight experiments conducted on shuttle missions. The results are presented for two major growth methods of electronic materials: melt and vapor growth. The use of an applied magnetic field in the melt growth of electrically conductive melts on Earth to simulate the conditions of reduced gravity has been investigated and it is believed that the superimposed effect of moderate magnetic fields and the reduced gravity environment of space can result in reduction of convective intensities to the extent unreachable by the exclusive use of magnet on Earth or space processing. In the Discussions section each of the significant results of the flight experiments is attributed to one of the four effects of reduced gravity and the unresolved problems on the measured mass fluxes in some of the vapor transport flight experiments are discussed.

  2. Band structure and optical properties of diglycine nitrate crystal

    NASA Astrophysics Data System (ADS)

    Andriyevsky, Bohdan; Ciepluch-Trojanek, Wioleta; Romanyuk, Mykola; Patryn, Aleksy; Jaskólski, Marcin

    2005-07-01

    Experimental and theoretical investigations of the electron energy characteristics and optical spectra for diglycine nitrate crystal (DGN), (NH 2CH 2COOH) 2·HNO 3, in the paraelectric phase ( T=295 K) are presented. Spectral dispersion of light reflection R( E) have been measured in the range of 3-22 eV and the optical functions n( E) and k( E) have been calculated using Kramers-Kronig relations. First principal calculations of the electron energy characteristic and optical spectra of DGN crystal have been performed in the frame of density functional theory using CASTEP code (CAmbridge Serial Total Energy Package). Optical transitions forming the low-energy edge of fundamental absorption are associated with the nitrate groups NO 3. Peculiarities of the band structure and DOS projected onto glycine and NO 3 groups confirm the molecular character of DGN crystal.

  3. Structure and melting behavior of classical bilayer crystals of dipoles

    SciTech Connect

    Lu Xin; Wu Changqin; Micheli, Andrea; Pupillo, Guido

    2008-07-01

    We study the structure and melting of a classical bilayer system of dipoles in a setup where the dipoles are oriented perpendicular to the planes of the layers and the density of dipoles is the same in each layer. Due to the anisotropic character of the dipole-dipole interactions, we find that the ground-state configuration is given by two hexagonal crystals positioned on top of each other, independent of the interlayer spacing and dipolar density. For large interlayer distances these crystals are independent, while in the opposite limit of small interlayer distances the system behaves as a two-dimensional crystal of paired dipoles. Within the harmonic approximation for the phonon excitations, the melting temperature of these crystalline configurations displays a nonmonotonic dependence on the interlayer distance, which is associated with a re-entrant melting behavior in the form of solid-liquid-solid-liquid transitions at fixed temperature.

  4. Synthesis of Two-Photon Materials and Two-Photon Liquid Crystals

    NASA Technical Reports Server (NTRS)

    Subramaniam, Girija

    2001-01-01

    The duration of the grant was interrupted by two major accidents that the PI met with-- an auto accident in Pasadena, CA during her second summer at JPL which took almost eight months for recovery and a second accident during Fall 2000 that left her in crutches for the entire semester. Further, the time released agreed by the University was not given in a timely fashion. The candidate has been given post-grant expire time off. In spite of all these problems, the PI synthesized a number of new two-photon materials and studied the structure-activity correlation to arrive at the best-optimized structure. The PI's design proved to be one of the best in the sense that these materials has a hitherto unreported two-photon absorption cross section. Many materials based on PI's design was later made by the NASA colleague. This is Phase 1. Phase II of this grant is to orate liquid crystalline nature into this potentially useful materials and is currently in progress. Recent observations of nano- and pico-second response time of homeotropically aligned liquid crystals suggest their inherent potentials to act as laser hardening materials, i.e., as protective devices against short laser pulses. The objective of the current project is to exploit this potential by the synthesis of liquid crystals with high optical nonlinearity and optimizing their performance. The PI is trying structural variations to bring in liquid crystalline nature without losing the high two-photon cross section. Both Phase I and Phase II led to many invited presentations and publications in reputed journals like 'Science' and 'Molecular Crystals'. The list of presentations and reprints are enclosed. Another important and satisfying outcome of this grant is the opportunity that this grant offered to the budding undergraduate scientists to get involved in a visible research of international importance. All the students had a chance to learn a lot during research, had the opportunity to present their work at

  5. Spontaneous Formation of Eutectic Crystal Structures in Binary and Ternary Charged Colloids due to Depletion Attraction

    PubMed Central

    Toyotama, Akiko; Okuzono, Tohru; Yamanaka, Junpei

    2016-01-01

    Crystallization of colloids has extensively been studied for past few decades as models to study phase transition in general. Recently, complex crystal structures in multi-component colloids, including alloy and eutectic structures, have attracted considerable attention. However, the fabrication of 2D area-filling colloidal eutectics has not been reported till date. Here, we report formation of eutectic structures in binary and ternary aqueous colloids due to depletion attraction. We used charged particles + linear polyelectrolyte systems, in which the interparticle interaction could be represented as a sum of the electrostatic, depletion, and van der Waals forces. The interaction was tunable at a lengthscale accessible to direct observation by optical microscopy. The eutectic structures were formed because of interplay of crystallization of constituent components and accompanying fractionation. An observed binary phase diagram, defined by a mixing ratio and inverse area fraction of the particles, was analogous to that for atomic and molecular eutectic systems. This new method also allows the adjustment of both the number and wavelengths of Bragg diffraction peaks. Furthermore, these eutectic structures could be immobilized in polymer gel to produce self-standing materials. The present findings will be useful in the design of the optical properties of colloidal crystals. PMID:26984298

  6. Spontaneous Formation of Eutectic Crystal Structures in Binary and Ternary Charged Colloids due to Depletion Attraction

    NASA Astrophysics Data System (ADS)

    Toyotama, Akiko; Okuzono, Tohru; Yamanaka, Junpei

    2016-03-01

    Crystallization of colloids has extensively been studied for past few decades as models to study phase transition in general. Recently, complex crystal structures in multi-component colloids, including alloy and eutectic structures, have attracted considerable attention. However, the fabrication of 2D area-filling colloidal eutectics has not been reported till date. Here, we report formation of eutectic structures in binary and ternary aqueous colloids due to depletion attraction. We used charged particles + linear polyelectrolyte systems, in which the interparticle interaction could be represented as a sum of the electrostatic, depletion, and van der Waals forces. The interaction was tunable at a lengthscale accessible to direct observation by optical microscopy. The eutectic structures were formed because of interplay of crystallization of constituent components and accompanying fractionation. An observed binary phase diagram, defined by a mixing ratio and inverse area fraction of the particles, was analogous to that for atomic and molecular eutectic systems. This new method also allows the adjustment of both the number and wavelengths of Bragg diffraction peaks. Furthermore, these eutectic structures could be immobilized in polymer gel to produce self-standing materials. The present findings will be useful in the design of the optical properties of colloidal crystals.

  7. Revolutionary opportunities for materials and structures study

    NASA Technical Reports Server (NTRS)

    Schweiger, F. A.

    1987-01-01

    The revolutionary opportunities for materials and structures study was performed to provide Government and Industry focus for advanced materials technology. Both subsonic and supersonic engine studies and aircraft fuel burn and DOC evaluation are examined. Year 2010 goal materials were used in the advanced engine studies. These goal materials and improved component aero yielded subsonic fuel burn and DOC improvements of 13.4 percent and 5 percent, respectively and supersonic fuel burn and DOC improvements of 21.5 percent and 18 percent, respectively. Conclusions are that the supersonic study engine yielded fuel burn and DOC improvements well beyond the program goals; therefore, it is appropriate that advanced material programs be considered.

  8. Crystal structure of Brinzolamide: a carbonic anhydrase inhibitor.

    PubMed

    Zheng, Huirong; Lou, Benyong

    2016-05-01

    In crystal structure of the title compound, C12H21N3O5S3 [systematic name: (R)-4-ethyl-amino-2-(3-meth-oxy-prop-yl)-3,4-di-hydro-2H-thieno[3,2-e][1,2]thia-zine-6-sulfonamide 1,1-dioxide], there exist three kinds of hydrogen-bonding inter-actions. The sulfonamide group is involved in hydrogen bonding with the secondary amine and the meth-oxy O atom, resulting in the formation of layers parallel to the bc plane. The layers are linked by an N-H⋯O hydrogen bond involving a sulfonamide O atom as acceptor and the secondary amine H atom as donor, which gives rise to the formation of a unique bilayer structure. The absolute structure of the mol-ecule in the crystal was determined by resonant scattering [Flack parameter = 0.01 (4)]. PMID:27308020

  9. First principles investigation of the structure of a bacteriochlorophyll crystal

    SciTech Connect

    Marchi, M. |; Hutter, J.; Parrinello, M.

    1996-08-21

    In this communication we present an ab initio study of the crystal of methyl bacteriophorbide (MeBPheo) a, a bacteriochlorophyll derivative, and high-precision structure of which is available. Our main purpose has been to investigate the viability of the technique toward complex molecular systems relevant to biologically important phenomena, in this particular case photosynthesis. Here we present the following results: First, we show that DFT is capable of calculating nuclear positions in excellent agreement with the experimental X-ray structure. Second, the calculated electronic density of the HOMO orbital reveals a {pi} type bond between rings I and III, consistent with the one-dimensional chain structure of the MeBPheo a molecules in the crystal. Finally, after performing the optimization of the molecular geometry with one electron in the LUMO state, we find localized bond length changes near the ring II of the MeBPheo a. 19 refs., 3 figs.

  10. Myelin structures formed by thermotropic smectic liquid crystals.

    PubMed

    Peddireddy, Karthik; Kumar, Pramoda; Thutupalli, Shashi; Herminghaus, Stephan; Bahr, Christian

    2013-12-17

    We report on transient structures, formed by thermotropic smectic-A liquid crystals, resembling the myelin figures of lyotropic lamellar liquid crystals. The thermotropic myelin structures form during the solubilization of a smectic-A droplet in an aqueous phase containing a cationic surfactant at concentrations above the critical micelle concentration. Similar to the lyotropic myelin figures, the thermotropic myelins appear in an optical microscope as flexible tubelike structures growing at the smectic/aqueous interface. Polarizing microscopy and confocal fluorescence microscopy show that the smectic layers are parallel to the tube surface and form a cylindrically bent arrangement around a central line defect in the tube. We study the growth behavior of this new type of myelins and discuss similarities to and differences from the classical lyotropic myelin figures.

  11. Crystal structure of a symbiosis-related lectin from octocoral.

    PubMed

    Kita, Akiko; Jimbo, Mitsuru; Sakai, Ryuichi; Morimoto, Yukio; Miki, Kunio

    2015-09-01

    D-Galactose-binding lectin from the octocoral, Sinularia lochmodes (SLL-2), distributes densely on the cell surface of microalgae, Symbiodinium sp., an endosymbiotic dinoflagellate of the coral, and is also shown to be a chemical cue that transforms dinoflagellate into a non-motile (coccoid) symbiotic state. SLL-2 binds with high affinity to the Forssman antigen (N-acetylgalactosamine(GalNAc)α1-3GalNAcβ1-3Galα1-4Galβ1-4Glc-ceramide), and the presence of Forssman antigen-like sugar on the surface of Symbiodinium CS-156 cells was previously confirmed. Here we report the crystal structures of SLL-2 and its GalNAc complex as the first crystal structures of a lectin involved in the symbiosis between coral and dinoflagellate. N-Linked sugar chains and a galactose derivative binding site common to H-type lectins were observed in each monomer of the hexameric SLL-2 crystal structure. In addition, unique sugar-binding site-like regions were identified at the top and bottom of the hexameric SLL-2 structure. These structural features suggest a possible binding mode between SLL-2 and Forssman antigen-like pentasaccharide. PMID:26022515

  12. Crystal structure of a symbiosis-related lectin from octocoral.

    PubMed

    Kita, Akiko; Jimbo, Mitsuru; Sakai, Ryuichi; Morimoto, Yukio; Miki, Kunio

    2015-09-01

    D-Galactose-binding lectin from the octocoral, Sinularia lochmodes (SLL-2), distributes densely on the cell surface of microalgae, Symbiodinium sp., an endosymbiotic dinoflagellate of the coral, and is also shown to be a chemical cue that transforms dinoflagellate into a non-motile (coccoid) symbiotic state. SLL-2 binds with high affinity to the Forssman antigen (N-acetylgalactosamine(GalNAc)α1-3GalNAcβ1-3Galα1-4Galβ1-4Glc-ceramide), and the presence of Forssman antigen-like sugar on the surface of Symbiodinium CS-156 cells was previously confirmed. Here we report the crystal structures of SLL-2 and its GalNAc complex as the first crystal structures of a lectin involved in the symbiosis between coral and dinoflagellate. N-Linked sugar chains and a galactose derivative binding site common to H-type lectins were observed in each monomer of the hexameric SLL-2 crystal structure. In addition, unique sugar-binding site-like regions were identified at the top and bottom of the hexameric SLL-2 structure. These structural features suggest a possible binding mode between SLL-2 and Forssman antigen-like pentasaccharide.

  13. Lyotropic liquid crystal engineering-ordered nanostructured small molecule amphiphile self-assembly materials by design.

    PubMed

    Fong, Celesta; Le, Tu; Drummond, Calum J

    2012-02-01

    Future nanoscale soft matter design will be guided to a large extent by the teachings of amphiphile (lipid or surfactant) self-assembly. Ordered nanostructured lyotropic liquid crystalline mesophases may form in select mixtures of amphiphile and solvent. To reproducibly engineer the low energy amphiphile self-assembly of materials for the future, we must first learn the design principles. In this critical review we discuss the evolution of these design rules and in particular discuss recent key findings regarding (i) what drives amphiphile self-assembly, (ii) what governs the self-assembly structures that are formed, and (iii) how can amphiphile self-assembly materials be used to enhance product formulations, including drug delivery vehicles, medical imaging contrast agents, and integral membrane protein crystallisation media. We focus upon the generation of 'dilutable' lyotropic liquid crystal phases with two- and three-dimensional geometries from amphiphilic small molecules (225 references).

  14. Computational chemistry modeling and design of photoswitchable alignment materials for optically addressable liquid crystal devices

    NASA Astrophysics Data System (ADS)

    Marshall, K. L.; Sekera, E. R.; Xiao, K.

    2015-09-01

    Photoalignment technology based on optically switchable "command surfaces" has been receiving increasing interest for liquid crystal optics and photonics device applications. Azobenzene compounds in the form of low-molar-mass, watersoluble salts deposited either directly on the substrate surface or after dispersion in a polymer binder have been almost exclusively employed for these applications, and ongoing research in the area follows a largely empirical materials design and development approach. Recent computational chemistry advances now afford unprecedented opportunities to develop predictive capabilities that will lead to new photoswitchable alignment layer materials with low switching energies, enhanced bistability, write/erase fatigue resistance, and high laser-damage thresholds. In the work described here, computational methods based on the density functional theory and time-dependent density functional theory were employed to study the impact of molecular structure on optical switching properties in photoswitchable methacrylate and acrylamide polymers functionalized with azobenzene and spiropyran pendants.

  15. Data mining approaches to high-throughput crystal structure and compound prediction.

    PubMed

    Hautier, Geoffroy

    2014-01-01

    Predicting unknown inorganic compounds and their crystal structure is a critical step of high-throughput computational materials design and discovery. One way to achieve efficient compound prediction is to use data mining or machine learning methods. In this chapter we present a few algorithms for data mining compound prediction and their applications to different materials discovery problems. In particular, the patterns or correlations governing phase stability for experimental or computational inorganic compound databases are statistically learned and used to build probabilistic or regression models to identify novel compounds and their crystal structures. The stability of those compound candidates is then assessed using ab initio techniques. Finally, we report a few cases where data mining driven computational predictions were experimentally confirmed through inorganic synthesis.

  16. Liquid phase crystallized silicon on glass: Technology, material quality and back contacted heterojunction solar cells

    NASA Astrophysics Data System (ADS)

    Haschke, Jan; Amkreutz, Daniel; Rech, Bernd

    2016-04-01

    Liquid phase crystallization has emerged as a novel approach to grow large grained polycrystalline silicon films on glass with high electronic quality. In recent years a lot of effort was conducted by different groups to determine and optimize suitable interlayer materials, enhance the crystallographic quality or to improve post crystallization treatments. In this paper, we give an overview on liquid phase crystallization and describe the necessary process steps and discuss their influence on the absorber properties. Available line sources are compared and different interlayer configurations are presented. Furthermore, we present one-dimensional numerical simulations of a rear junction device, considering silicon absorber thicknesses between 1 and 500 µm. We vary the front surface recombination velocity as well as doping density and minority carrier lifetime in the absorber. The simulations suggest that a higher absorber doping density is beneficial for layer thicknesses below 20 µm or when the minority carrier lifetime is short. Finally, we discuss possible routes for device optimization and propose a hybride cell structure to circumvent current limitations in device design.

  17. Rigidity analysis of protein biological assemblies and periodic crystal structures

    PubMed Central

    2013-01-01

    Background We initiate in silico rigidity-theoretical studies of biological assemblies and small crystals for protein structures. The goal is to determine if, and how, the interactions among neighboring cells and subchains affect the flexibility of a molecule in its crystallized state. We use experimental X-ray crystallography data from the Protein Data Bank (PDB). The analysis relies on an effcient graph-based algorithm. Computational experiments were performed using new protein rigidity analysis tools available in the new release of our KINARI-Web server http://kinari.cs.umass.edu. Results We provide two types of results: on biological assemblies and on crystals. We found that when only isolated subchains are considered, structural and functional information may be missed. Indeed, the rigidity of biological assemblies is sometimes dependent on the count and placement of hydrogen bonds and other interactions among the individual subchains of the biological unit. Similarly, the rigidity of small crystals may be affected by the interactions between atoms belonging to different unit cells. We have analyzed a dataset of approximately 300 proteins, from which we generated 982 crystals (some of which are biological assemblies). We identified two types of behaviors. (a) Some crystals and/or biological assemblies will aggregate into rigid bodies that span multiple unit cells/asymmetric units. Some of them create substantially larger rigid cluster in the crystal/biological assembly form, while in other cases, the aggregation has a smaller effect just at the interface between the units. (b) In other cases, the rigidity properties of the asymmetric units are retained, because the rigid bodies did not combine. We also identified two interesting cases where rigidity analysis may be correlated with the functional behavior of the protein. This type of information, identified here for the first time, depends critically on the ability to create crystals and biological assemblies

  18. Plastics as structural materials for aircraft

    NASA Technical Reports Server (NTRS)

    Kline, G M

    1937-01-01

    The purpose here is to consider the mechanical characteristics of reinforced phenol-formaldehyde resin as related to its use as structural material for aircraft. Data and graphs that have appeared in the literature are reproduced to illustrate the comparative behavior of plastics and materials commonly used in aircraft construction. Materials are characterized as to density, static strength, modulus of elasticity, resistance to long-time loading, strength under repeated impact, energy absorption, corrosion resistance, and ease of fabrication.

  19. Structures and properties of materials recovered from high shock pressures

    SciTech Connect

    Nellis, W.J.

    1994-03-01

    Shock compression produces high dynamic pressures, densities, temperatures, and their quench rates. Because of these extreme conditions, shock compression produces materials with novel crystal structures, microstructures, and physical properties. Using a 6.5-m-long two-stage gun, we perform experiments with specimens up to 10 mm in diameter and 0.001--1 mm thick. For example, oriented disks of melt-textured superconducting YBa{sub 2}Cu{sub 3}O{sub 7} were shocked to 7 GPa without macroscopic fracture. Lattice defects are deposited in the crystal, which improve magnetic hysteresis at {approximately}1 kOe. A computer code has been developed to simulate shock compaction of 100 powder particles. Computations will be compared with experiments with 15--20 {mu}m Cu powders. The method is applicable to other powders and dynamic conditions.

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

    NASA Astrophysics Data System (ADS)

    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.

  1. Lattice dynamics of crystals having R2MX6 structure

    NASA Astrophysics Data System (ADS)

    Torres, D. I.; Freire, J. D.; Katiyar, R. S.

    1997-10-01

    The theory of lattice dynamics in the harmonic approximation using a rigid-ion model due to Born and Huang [Dynamical Theory of Crystal Lattices (Oxford University Press, New York, 1954)], is applied to ionic crystals of the R2MX6 type with antifluorite structure namely, K2SnCl6, K2PtBr6, Cs2SnBr6, and Rb2SnBr6 in the cubic phase. The model expresses the potential energy as the sum of long-range Coulomb interactions and repulsive short-range interactions between ions in the primitive cell. A function of axially symmetric type is used to approximate the short-range part, and the number of force constant parameters were reduced utilizing stability conditions in the manner described by Katiyar [J. Phys. C 3, 1087 (1970)]. The remaining constants were determined by a nonlinear least-squares analysis of some experimental frequencies at the critical point Γ. The long-range contributions were calculated using the Ewald transformation as described by Cowley [Acta Crystallogr. 15, 687 (1962)]. Phonon frequencies and the normal modes of vibrations at the zone center were obtained; of particular interest is the resulting lowest librational frequency for each crystal. We obtained excellent agreement between the calculated and the observed frequencies. The resulting effective charge parameters indicated that these crystals are partially ionic. In general, the results offered a better vision of the structural phase transition mechanism involving the rotational mode T1g.

  2. Structural, dielectric and piezoelectric properties of nonlinear optical γ-glycine single crystals

    NASA Astrophysics Data System (ADS)

    Ashok Kumar, R.; Ezhil Vizhi, R.; Vijayan, N.; Rajan Babu, D.

    2011-07-01

    Gamma glycine was synthesized and the single crystals were grown by the slow evaporation method in the presence of lithium nitrate. Structure and crystalline nature of the grown γ-glycine crystal was confirmed by X-ray diffraction technique. It was found to crystallize in the trigonal system with space group P31. The chemical composition was determined by NMR. Fourier transform infrared studies revealed the functional groups present in the grown crystal and UV-vis-NIR spectra revealed the transmission properties of the crystal specimen. Surface morphology of the grown crystal was studied by scanning electron microscopy (SEM) and elemental composition was confirmed by energy-dispersive spectrometry (EDS). The second-order nonlinear optical property of the material was investigated by Kurtz powder technique and the relative second harmonic efficiency of γ-glycine was estimated to be higher than that of KDP. The dielectric measurement was carried out as a function of frequencies at room temperature and the results were discussed. The samples have shown piezoelectric behavior with a fairly good piezoelectric charge coefficient (d33) of 7.37 pC/N. Photoluminescence studies showed emission peak around 350 nm. Thermo gravimetric and differential thermal analyses were employed to understand the thermal and physio-chemical stability of the synthesized compound.

  3. Structure and NLO property relationship in a novel chalcone co-crystal

    NASA Astrophysics Data System (ADS)

    Ravindra, H. J.; Chandrashekaran, K.; Harrison, W. T. A.; Dharmaprakash, S. M.

    2009-03-01

    Single crystals of a chalcone co-crystal (C18H19NO4/C17H16NO3Br; 0.972/0.028) have been grown by slow evaporation from solution. The powder second harmonic generation (SHG) efficiency of this chalcone co-crystal is 7 times that of urea. The dependence of second harmonic (SH) intensity on particle size revealed the existence of phase matching direction in this crystal. The large SHG efficiency observed is mainly due to the unidirectional alignment of molecular dipoles, in which the dipole moment of each molecule adds to establish a net polarization. The weak N-H ṡṡṡO hydrogen-bond interactions help to stabilize the noncentrosymmetric crystal packing and also contribute partly to the SHG. The better thermal stability, transparency and high laser damage resistance (>1.5 GW cm-2 at 532 nm, 8 ns) of this chalcone co-crystal indicate that it is a promising material for frequency doubling of diode lasers down to 470 nm. This molecule also shows a third-order NLO response and good optical limiting property of 8 ns laser pulses at 532 nm. The mechanism for optical limiting in this chalcone was attributed to two-photon induced excited state absorption that leads to reverse saturable absorption. The structure-property relationship in this chalcone and related compounds is discussed based on the experimental results and semiempherical hyperpolarizability calculations.

  4. The Rapid Crystallization Strategy for Structure-Based Inhibitor Design

    NASA Astrophysics Data System (ADS)

    Bergfors, Terese

    RAPID (Rapid Approaches to Pathogen Inhibitor Discovery) is an integrated center for structural biology, computational chemistry, and medicinal chemistry at Uppsala University, Sweden. The main target of the structural biology section is Mycobacterium tuberculosis. Key concepts in the crystallization strategy include minimal screening and buffer optimization. Examples are presented showing how these concepts have been successful in RAPID projects. Three screening methods are used: vapor-diffusion, micro-batch, and microfluidics. Our experiences may be relevant for other small, academic laboratories involved in structure-based inhibitor design.

  5. Crystal structure of inactive form of Rab3B

    SciTech Connect

    Zhang, Wei; Shen, Yang; Jiao, Ronghong; Liu, Yanli; Deng, Lingfu; Qi, Chao

    2012-06-28

    Rab proteins are the largest family of ras-related GTPases in eukaryotic cells. They act as directional molecular switches at membrane trafficking, including vesicle budding, cargo sorting, transport, tethering, and fusion. Here, we generated and crystallized the Rab3B:GDP complex. The structure of the complex was solved to 1.9 {angstrom} resolution and the structural base comparison with other Rab3 members provides a structural basis for the GDP/GTP switch in controlling the activity of small GTPase. The comparison of charge distribution among the members of Rab3 also indicates their different roles in vesicular trafficking.

  6. Crystal structure of four-stranded Oxytricha telomeric DNA

    NASA Technical Reports Server (NTRS)

    Kang, C.; Zhang, X.; Ratliff, R.; Moyzis, R.; Rich, A.

    1992-01-01

    The sequence d(GGGGTTTTGGGG) from the 3' overhang of the Oxytricha telomere has been crystallized and its three-dimensional structure solved to 2.5 A resolution. The oligonucleotide forms hairpins, two of which join to make a four-stranded helical structure with the loops containing four thymine residues at either end. The guanine residues are held together by cyclic hydrogen bonding and an ion is located in the centre. The four guanine residues in each segment have a glycosyl conformation that alternates between anti and syn. There are two four-stranded molecules in the asymmetric unit showing that the structure has some intrinsic flexibility.

  7. Evolutionary crystal structure prediction: discovering new minerals in the deep Earth.

    NASA Astrophysics Data System (ADS)

    Oganov, A. R.; Glass, C. W.

    2006-12-01

    Experimental determination of crystal structures at high pressure is often extremely difficult; given this and the strengths of quantum-mechanical simulations, theory presents an attractive tool to investigate matter at extreme conditions. However, crystal structure prediction on the basis of just the chemical formula has long been considered a formidable or even insoluble problem. Solving it would enable structural studies of planetary materials at extreme conditions [1,2] and probe changing chemistry at high pressure, solve structures where experimental data are insufficient, and design new materials entirely on the computer (once the structure is known, it is relatively easy to predict many of its properties e.g., [3]). Recently, we addressed this problem and devised a new method based on an ab initio evolutionary algorithm, which we implemented in the USPEX code (Universal Structure Predictor: Evolutionary Xtallography, [4-6]). USPEX uses ab initio free energy as evaluation function and features local optimization and spatial heredity, as well as further operators such as mutation and permutation. At given P-T conditions, USPEX finds the stable structure and a set of robust metastable structures, using no experimental information except the chemical composition. This method has been widely tested and applied to solve a number of important problems. In this talk I will discuss some of the applications of this method to a number of interesting materials at high pressure (C, O, S, MgSiO3, CO2, CaCO3, MgCO3). 1. Oganov A.R. & Ono S. (2004). Theoretical and experimental evidence for a post-perovskite phase of MgSiO3 in Earth's D" layer. Nature 430, 445-448. 2. Oganov A.R., Ono S. (2005). The high pressure phase of alumina and implications for Earth's D" layer. Proc. Natl. Acad. Sci. 102, 10828-10831. 3. Oganov A.R., Brodholt J.P., Price G.D. (2001). The elastic constants of MgSiO3 perovskite at pressures and temperatures of the Earth's mantle. Nature 411, 934-937. 4

  8. Smart materials and structures: what are they?

    NASA Astrophysics Data System (ADS)

    Spillman, W. B., Jr.; Sirkis, J. S.; Gardiner, P. T.

    1996-06-01

    There has been considerable discussion in the technical community on a number of questions concerned with smart materials and structures, such as what they are, whether smart materials can be considered a subset of smart structures, whether a smart structure and an intelligent structure are the same thing, etc. This discussion is both fueled and confused by the technical community due to the truly multidisciplinary nature of this new field. Smart materials and structures research involves so many technically diverse fields that it is quite common for one field to completely misunderstand the terminology and start of the art in other fields. In order to ascertain whether a consensus is emerging on a number of questions, the technical community was surveyed in a variety of ways including via the internet and by direct contact. The purpose of this survey was to better define the smart materials and structures field, its current status and its potential benefits. Results of the survey are presented and discussed. Finally, a formal definition of the field of smart materials and structures is proposed.

  9. Crystal structure optimisation using an auxiliary equation of state

    SciTech Connect

    Jackson, Adam J.; Skelton, Jonathan M.; Hendon, Christopher H.; Butler, Keith T.; Walsh, Aron

    2015-11-14

    Standard procedures for local crystal-structure optimisation involve numerous energy and force calculations. It is common to calculate an energy–volume curve, fitting an equation of state around the equilibrium cell volume. This is a computationally intensive process, in particular, for low-symmetry crystal structures where each isochoric optimisation involves energy minimisation over many degrees of freedom. Such procedures can be prohibitive for non-local exchange-correlation functionals or other “beyond” density functional theory electronic structure techniques, particularly where analytical gradients are not available. We present a simple approach for efficient optimisation of crystal structures based on a known equation of state. The equilibrium volume can be predicted from one single-point calculation and refined with successive calculations if required. The approach is validated for PbS, PbTe, ZnS, and ZnTe using nine density functionals and applied to the quaternary semiconductor Cu{sub 2}ZnSnS{sub 4} and the magnetic metal-organic framework HKUST-1.

  10. Crystal structure optimisation using an auxiliary equation of state.

    PubMed

    Jackson, Adam J; Skelton, Jonathan M; Hendon, Christopher H; Butler, Keith T; Walsh, Aron

    2015-11-14

    Standard procedures for local crystal-structure optimisation involve numerous energy and force calculations. It is common to calculate an energy-volume curve, fitting an equation of state around the equilibrium cell volume. This is a computationally intensive process, in particular, for low-symmetry crystal structures where each isochoric optimisation involves energy minimisation over many degrees of freedom. Such procedures can be prohibitive for non-local exchange-correlation functionals or other "beyond" density functional theory electronic structure techniques, particularly where analytical gradients are not available. We present a simple approach for efficient optimisation of crystal structures based on a known equation of state. The equilibrium volume can be predicted from one single-point calculation and refined with successive calculations if required. The approach is validated for PbS, PbTe, ZnS, and ZnTe using nine density functionals and applied to the quaternary semiconductor Cu2ZnSnS4 and the magnetic metal-organic framework HKUST-1.

  11. Enhanced Absorption in 2D Materials Via Fano- Resonant Photonic Crystals

    DOE PAGESBeta

    Wang, Wenyi; Klotz, Andrey; Yang, Yuanmu; Li, Wei; Kravchenko, Ivan I.; Briggs, Dayrl P.; Bolotin, Kirill; Valentine, Jason

    2015-05-01

    The use of two-dimensional (2D) materials in optoelectronics has attracted much attention due to their fascinating optical and electrical properties. For instance, graphenebased devices have been employed for applications such as ultrafast and broadband photodetectors and modulators while transition metal dichalcogenide (TMDC) based photodetectors can be used for ultrasensitive photodetection. However, the low optical absorption of 2D materials arising from their atomic thickness limits the maximum attainable external quantum efficiency. For example, in the visible and NIR regimes monolayer MoS2 and graphene absorb only ~10% and 2.3% of incoming light, respectively. Here, we experimentally demonstrate the use of Fano-resonant photonicmore » crystals to significantly boost absorption in atomically thin materials. Using graphene as a test bed, we demonstrate that absorption in the monolayer thick material can be enhanced to 77% within the telecommunications band, the highest value reported to date. We also show that the absorption in the Fano-resonant structure is non-local, with light propagating up to 16 μm within the structure. This property is particularly beneficial in harvesting light from large areas in field-effect-transistor based graphene photodetectors in which separation of photo-generated carriers only occurs ~0.2 μm adjacent to the graphene/electrode interface.« less

  12. The properties of optimal two-dimensional phononic crystals with different material contrasts

    NASA Astrophysics Data System (ADS)

    Liu, Zong-Fa; Wu, Bin; He, Cun-Fu

    2016-09-01

    By modifying the spatial distribution of constituent material phases, phononic crystals (PnCs) can be designed to exhibit band gaps within which sound and vibration cannot propagate. In this paper, the developed topology optimization method (TOM), based on genetic algorithms (GAs) and the finite element method (FEM), is proposed to design two-dimensional (2D) solid PnC structures composed of two contrasting elastic materials. The PnCs have the lowest order band gap that is the third band gap for the coupled mode, the first band gap for the shear mode or the XY 34 Z band gap for the mixed mode. Moreover, the effects of the ratios of contrasting material properties on the optimal layout of unit cells and the corresponding phononic band gaps (PBGs) are investigated. The results indicate that the topology of the optimal PnCs and corresponding band gaps varies with the change of material contrasts. The law can be used for the rapid design of desired PnC structures.

  13. Enhanced absorption in two-dimensional materials via Fano-resonant photonic crystals

    NASA Astrophysics Data System (ADS)

    Wang, Wenyi; Klots, Andrey; Yang, Yuanmu; Li, Wei; Kravchenko, Ivan I.; Briggs, Dayrl P.; Bolotin, Kirill I.; Valentine, Jason

    2015-05-01

    The use of two-dimensional (2D) materials in optoelectronics has attracted much attention due to their fascinating optical and electrical properties. However, the low optical absorption of 2D materials arising from their atomic thickness limits the maximum attainable external quantum efficiency. For example, in the visible and near-infrared regimes monolayer MoS2 and graphene absorb only ˜10% and 2.3% of incoming light, respectively. Here, we experimentally demonstrate the use of Fano-resonant photonic crystals to significantly boost absorption in atomically thin materials. Using graphene as a test bed, we demonstrate that absorption in the monolayer thick material can be enhanced to 77% within the telecommunications band, the highest value reported to date. We also show that the absorption in the Fano-resonant structure is non-local, with light propagating up to 16 μm within the structure. This property is particularly beneficial in harvesting light from large areas in field-effect-transistor based graphene photodetectors in which separation of photo-generated carriers only occurs ˜0.2 μm adjacent to the graphene/electrode interface.

  14. Enhanced Absorption in 2D Materials Via Fano- Resonant Photonic Crystals

    SciTech Connect

    Wang, Wenyi; Klotz, Andrey; Yang, Yuanmu; Li, Wei; Kravchenko, Ivan I.; Briggs, Dayrl P.; Bolotin, Kirill; Valentine, Jason

    2015-05-01

    The use of two-dimensional (2D) materials in optoelectronics has attracted much attention due to their fascinating optical and electrical properties. For instance, graphenebased devices have been employed for applications such as ultrafast and broadband photodetectors and modulators while transition metal dichalcogenide (TMDC) based photodetectors can be used for ultrasensitive photodetection. However, the low optical absorption of 2D materials arising from their atomic thickness limits the maximum attainable external quantum efficiency. For example, in the visible and NIR regimes monolayer MoS2 and graphene absorb only ~10% and 2.3% of incoming light, respectively. Here, we experimentally demonstrate the use of Fano-resonant photonic crystals to significantly boost absorption in atomically thin materials. Using graphene as a test bed, we demonstrate that absorption in the monolayer thick material can be enhanced to 77% within the telecommunications band, the highest value reported to date. We also show that the absorption in the Fano-resonant structure is non-local, with light propagating up to 16 μm within the structure. This property is particularly beneficial in harvesting light from large areas in field-effect-transistor based graphene photodetectors in which separation of photo-generated carriers only occurs ~0.2 μm adjacent to the graphene/electrode interface.

  15. Enhanced absorption in two-dimensional materials via Fano-resonant photonic crystals

    SciTech Connect

    Wang, Wenyi; Klots, Andrey; Bolotin, Kirill I.; Yang, Yuanmu; Li, Wei; Valentine, Jason; Kravchenko, Ivan I.; Briggs, Dayrl P.

    2015-05-04

    The use of two-dimensional (2D) materials in optoelectronics has attracted much attention due to their fascinating optical and electrical properties. However, the low optical absorption of 2D materials arising from their atomic thickness limits the maximum attainable external quantum efficiency. For example, in the visible and near-infrared regimes monolayer MoS{sub 2} and graphene absorb only ∼10% and 2.3% of incoming light, respectively. Here, we experimentally demonstrate the use of Fano-resonant photonic crystals to significantly boost absorption in atomically thin materials. Using graphene as a test bed, we demonstrate that absorption in the monolayer thick material can be enhanced to 77% within the telecommunications band, the highest value reported to date. We also show that the absorption in the Fano-resonant structure is non-local, with light propagating up to 16 μm within the structure. This property is particularly beneficial in harvesting light from large areas in field-effect-transistor based graphene photodetectors in which separation of photo-generated carriers only occurs ∼0.2 μm adjacent to the graphene/electrode interface.

  16. Large single domain 123 material produced by seeding with single crystal rare earth barium copper oxide single crystals

    DOEpatents

    Todt, V.; Miller, D.J.; Shi, D.; Sengupta, S.

    1998-07-07

    A method of fabricating bulk YBa{sub 2}Cu{sub 3}O{sub x} where compressed powder oxides and/or carbonates of Y and Ba and Cu present in mole ratios to form YBa{sub 2}Cu{sub 3}O{sub x} are heated in the presence of a Nd{sub 1+x}Ba{sub 2{minus}x}Cu{sub 3}O{sub y} seed crystal to a temperature sufficient to form a liquid phase in the YBa{sub 2}Cu{sub 3}O{sub x} while maintaining the seed crystal solid. The materials are slowly cooled to provide a YBa{sub 2}Cu{sub 3}O{sub x} material having a predetermined number of domains between 1 and 5. Crack-free single domain materials can be formed using either plate shaped seed crystals or cube shaped seed crystals with a pedestal of preferential orientation material. 7 figs.

  17. Internal strain monitoring in composite materials with embedded photonic crystal fiber Bragg gratings

    NASA Astrophysics Data System (ADS)

    Geernaert, Thomas; Sulejmani, Sanne; Sonnenfeld, Camille; Chah, Karima; Luyckx, Geert; Lammens, Nicolas; Voet, Eli; Becker, Martin; Thienpont, Hugo; Berghmans, Francis

    2014-09-01

    The possibility of embedding optical fiber sensors inside carbon fiber reinforced polymer (CFRP) for structural health monitoring purposes has already been demonstrated previously. So far however, these sensors only allowed axial strain measurements because of their low sensitivity for strain in the direction perpendicular to the optical fiber's axis. The design flexibility provided by novel photonic crystal fiber (PCF) technology now allows developing dedicated fibers with substantially enhanced sensitivity to such transverse loads. We exploited that flexibility and we developed a PCF that, when equipped with a fiber Bragg grating (FBG), leads to a sensor that allows measuring transverse strains in reinforced composite materials, with an order of magnitude increase of the sensitivity over the state-of-the-art. In addition it allows shear strain sensing in adhesive bonds, which are used in composite repair patches. This is confirmed both with experiments and finite element simulations on such fibers embedded in CFRP coupons and adhesive bonds. Our sensor brings the achievable transverse strain measurement resolution close to a target value of 1 μstrain and could therefore play an important role for multi-dimensional strain sensing, not only in the domain of structural health monitoring, but also in the field of composite material production monitoring. Our results thereby illustrate the added value that PCFs have to offer for internal strain measurements inside composite materials and structures.

  18. EVO—Evolutionary algorithm for crystal structure prediction

    NASA Astrophysics Data System (ADS)

    Bahmann, Silvia; Kortus, Jens

    2013-06-01

    We present EVO—an evolution strategy designed for crystal structure search and prediction. The concept and main features of biological evolution such as creation of diversity and survival of the fittest have been transferred to crystal structure prediction. EVO successfully demonstrates its applicability to find crystal structures of the elements of the 3rd main group with their different spacegroups. For this we used the number of atoms in the conventional cell and multiples of it. Running EVO with different numbers of carbon atoms per unit cell yields graphite as the lowest energy structure as well as a diamond-like structure, both in one run. Our implementation also supports the search for 2D structures and was able to find a boron sheet with structural features so far not considered in literature. Program summaryProgram title: EVO Catalogue identifier: AEOZ_v1_0 Program summary URL:http://cpc.cs.qub.ac.uk/summaries/AEOZ_v1_0.html Program obtainable from: CPC Program Library, Queen's University, Belfast, N. Ireland Licensing provisions: GNU General Public License version 3 No. of lines in distributed program, including test data, etc.: 23488 No. of bytes in distributed program, including test data, etc.: 1830122 Distribution format: tar.gz Programming language: Python. Computer: No limitations known. Operating system: Linux. RAM: Negligible compared to the requirements of the electronic structure programs used Classification: 7.8. External routines: Quantum ESPRESSO (http://www.quantum-espresso.org/), GULP (https://projects.ivec.org/gulp/) Nature of problem: Crystal structure search is a global optimisation problem in 3N+3 dimensions where N is the number of atoms in the unit cell. The high dimensional search space is accompanied by an unknown energy landscape. Solution method: Evolutionary algorithms transfer the main features of biological evolution to use them in global searches. The combination of the "survival of the fittest" (deterministic) and the

  19. Optical Spectroscopy of Nano Materials and Structures

    NASA Astrophysics Data System (ADS)

    Guo, Wenhao

    In this thesis, nanostructures and nanomaterials ranging from 3D to OD will be studied compresively, by using optical methods. Firstly, for 3D and 2D nanomaterials, nanoporous zeolite crystals, such as AFI and AEL are introduced as host materials to accommodate diatomic iodine molecules. Polarized Raman spectroscopy is utilized to identify the two configurations of iodine molecules to stay in the channels of AEL: the lying mode (the bond of the two atoms is parallel to the direction of the channels) and the standing mode (the bond is perpendicular to the direction of the channels). The lying mode and standing mode are switchable and can be well controlled by the amount of water molecules inside the crystal, revealed by both molecule dynamics simulation and experiment observation. With more water molecules inside, iodine molecules choose to stay in the standing mode, while with less water molecules, iodine molecules prefer to lie along the channel. Therefore, the configurations of molecules could be precisely controlled, globally by the surrounding pressure and temperature, and locally by the laser light. Ii is believed that this easy and reversible control of single molecule will be valuable in nanostructured devices, such as molecular sieving or molecular detection. Secondly, for 1D case, the PL spectrum of ZnO nanowire under uniaxial strain is studied. When a ZnO nanowire is bent, besides the lattice constant induced bandgap change on the tensile and compressive sides, there is a piezoelectric field generated along the cross section. This piezoelectric potential, together with the bandgap changes induced by the deformation, will redistribute the electrons excited by incident photons from valence band to conduction band. As a result, the electrons occupying the states at the tensile side will largely outnumbered the ones at the compressive side. Therefore, the PL spectrum we collected at the whole cross section will manifest a redshift, other than the peak

  20. Combined crystal structure prediction and high-pressure crystallization in rational pharmaceutical polymorph screening

    PubMed Central

    Neumann, M. A.; van de Streek, J.; Fabbiani, F. P. A.; Hidber, P.; Grassmann, O.

    2015-01-01

    Organic molecules, such as pharmaceuticals, agro-chemicals and pigments, frequently form several crystal polymorphs with different physicochemical properties. Finding polymorphs has long been a purely experimental game of trial-and-error. Here we utilize in silico polymorph screening in combination with rationally planned crystallization experiments to study the polymorphism of the pharmaceutical compound Dalcetrapib, with 10 torsional degrees of freedom one of the most flexible molecules ever studied computationally. The experimental crystal polymorphs are found at the bottom of the calculated lattice energy landscape, and two predicted structures are identified as candidates for a missing, thermodynamically more stable polymorph. Pressure-dependent stability calculations suggested high pressure as a means to bring these polymorphs into existence. Subsequently, one of them could indeed be crystallized in the 0.02 to 0.50 GPa pressure range and was found to be metastable at ambient pressure, effectively derisking the appearance of a more stable polymorph during late-stage development of Dalcetrapib. PMID:26198974