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1

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

NASA Technical Reports Server (NTRS)

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.

1975-01-01

2

Solar cell structure incorporating a novel single crystal silicon material  

DOEpatents

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.

Pankove, Jacques I. (Princeton, NJ); Wu, Chung P. (Trenton, NJ)

1983-01-01

3

Single crystal silicon as a low-temperature structural material  

NASA Astrophysics Data System (ADS)

In neutron scattering applications, it is frequently desirable to construct a sample container from a material that is strong but has very little neutron absorption of scattering. Single crystal silicon is very good by these criteria but it is difficult to work with because of its brittleness. A technique for gluing silicon was developed that yields high strength joints at low temperatures and allows very compact designs for sample containers.

Roach, P. R.

1984-07-01

4

An ordered mesoporous organosilica hybrid material with a crystal-like wall structure  

Microsoft Academic Search

Surfactant-mediated synthesis strategies are widely used to fabricate ordered mesoporous solids in the form of metal oxides, metals, carbon and hybrid organosilicas. These materials have amorphous pore walls, which could limit their practical utility. In the case of mesoporous metal oxides, efforts to crystallize the framework structure by thermal and hydrothermal treatments have resulted in crystallization of only a fraction

Shinji Inagaki; Shiyou Guan; Tetsu Ohsuna; Osamu Terasaki

2002-01-01

5

Exploring Materials: Liquid Crystals  

NSDL National Science Digital Library

In this activity, learners discover that the way a material behaves on the macroscale is affected by its structure on the nanoscale. Learners investigate the properties of a heat sensitive liquid crystal and make their own liquid crystal sensor to take home. This is a fun and engaging activity, especially since liquid crystals are used in many consumer products, including cell phone displays, laptop computer screens, strip thermometers, and even "mood" rings! SAFETY: learners must be supervised when doing this activity. They must wear safety glasses to protect their eyes. Before doing this activity, read through the Material Safety Data Sheets.

Network, Nanoscale I.; Sciencenter

2010-01-01

6

Active materials in photonic crystals  

E-print Network

I analyze new phenomena arising from embedding active materials inside of photonic crystal structures. These structures strongly modify the photonic local density of states (LDOS), leading to quantitative and qualitative ...

Bermel, Peter (Peter A.)

2007-01-01

7

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

SciTech Connect

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 research. Because of the large amount of work accomplished, a diverse class of materials covered and the desire for an easier reporting process, this report will list six categories (A to F) of major accomplishments and findings under the following headings with references to the published papers under DOE support. These six categories obviously have heavy overlaps. A complete list of published papers follows the brief description on each category. Each paper also indicates to which of the six categories the main accomplishment it belongs to. A. Electronic structure of complex and novel crystals B. Impurities, surfaces, interfaces and microstructures in ceramics C. Structures and properties of complex bioceramics D. Soft condensed matters E. Spectroscopic characterizations, XANES and ELNES spectroscopy F. Large-scale simulations

Ching, Wai-Yim

2012-01-14

8

Abinitio determination of crystal structures of the thermoelectric material MgAgSb  

NASA Astrophysics Data System (ADS)

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 crystal 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.

Kirkham, Melanie J.; dos Santos, Antonio M.; Rawn, Claudia J.; Lara-Curzio, Edgar; Sharp, Jeff W.; Thompson, Alan J.

2012-04-01

9

The crystal structure of Ba-{beta}-alumina materials for high-temperature catalytic combustion  

SciTech Connect

Structure refinement through Rietveld analysis has been performed on a series of Ba-Al-O samples with Al/Ba ratios in the range 9-14. This material is considered for its potential use in catalytic combustion. The results show that different {beta}-Al{sub 2}O{sub 3}-type structures are obtained upon calcination at 1670 K depending on the AlBa ratio. A {beta}{sub II}-Al{sub 2}O{sub 3} phase forms for the lowest AlBa ratio and a {beta}{sub I}-Al{sub 2}O{sub 3} forms for the highest one. Small amounts of additional phases are present in the samples with the border compositions. For an in-between composition (Al/Ba = 12) a monophasic sample is obtained with crystal structure and calculated cell parameters intermediate between those of {beta}{sub I} and {beta}{sub II}. The sample with the intermediate composition exhibits the highest surface area. A strict relationship between surface area and aspect ratio of the crystallites has been observed. This indicates that the sintering resistance of these materials derives from the suppression of crystal growth along the crystallographic axis c. Experimental data also indicate that sintering resistance is closely related to Ba content.

Groppi, G.; Assandri, F.; Cristiani, C. [G. Natta del Politecnico, Milano (Italy)] [and others] [G. Natta del Politecnico, Milano (Italy); and others

1995-02-01

10

Local crystal/chemical structures at iron sites in amorphous, magnetic, and nanocrystalline materials  

NASA Astrophysics Data System (ADS)

Order-disorder phenomena have been examined by means of Mossbauer spectroscopy in a variety of materials, including (a) tektites and other silicate glasses, (b) magnetic materials such as natural and synthetic magnetoplumbite, M-type hexagonal ferrites and magnetite, and (c) nanocrystalline zinc ferrite. A methodology has been established for the analysis of the local crystal/chemical structures of iron in tektites and its application has reconfirmed a low ferric/ferrous ratio of approximately 0.10 for tektites. Additionally, a greater degree of submirocscopic heterogeneity has been established for Muong Nong tektites in comparison with splash form tektites. The dynamics of the 2b site in hexagonal ferrites has been studied above and below the Curie temperature for magnetoplumbite and its synthetic analogs, and also for polycrystalline and oriented single-crystals of MeFesb{12}Osb{19} (Me=Ba, Sr, Pb). Cation ordering on this site is shown to be dependent on the thermal history of the material, while the dynamic disorder of the 2b site for the end-member hexagonal ferrites is shown to be influenced by the divalent heavy metal species, Me. The influence of chemical composition on the morphology of magnetite has been shown to depend on the site preference of impurity cations: Substitutional impurities with tetrahedral site preferences are postulated to result in the seldom-observed cubic habit. Based on the cation distributions of bulk and nanocrystalline material it is held that the enhanced magnetic moments and susceptibilities of nanocrystalline zinc ferrite are shown to be consistent with surface phenomena, independent of synthesis methodology, and contrary to claims of special effects resulting from a particular synthesis methodology.

Clark, Ted Michael

11

New developments in the Inorganic Crystal Structure Database (ICSD): accessibility in support of materials research and design.  

PubMed

The materials community in both science and industry use crystallographic data models on a daily basis to visualize, explain and predict the behavior of chemicals and materials. Access to reliable information on the structure of crystalline materials helps researchers concentrate experimental work in directions that optimize the discovery process. The Inorganic Crystal Structure Database (ICSD) is a comprehensive collection of more than 60,000 crystal structure entries for inorganic materials and is produced cooperatively by Fachinformationszentrum Karlsruhe (FIZ), Germany, and the US National Institute of Standards and Technology (NIST). The ICSD is disseminated in computerized formats with scientific software tools to exploit the content of the database. Features of a new Windows-based graphical user interface for the ICSD are outlined, together with directions for future development in support of materials research and design. PMID:12037357

Belsky, Alec; Hellenbrandt, Mariette; Karen, Vicky Lynn; Luksch, Peter

2002-06-01

12

Crystal Structure Prediction and its Application in Earth and Materials Sciences  

NASA Astrophysics Data System (ADS)

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 discuss if these oxides might exist at earth and planetary conditions. If the target properties are set as the global fitness functions while structure relaxations are energy/enthalpy minimization, such hybrid optimization technique could effectively explore the landscape of properties for the given systems. Here we illustrate this function by the case of searching for superdense carbon allotropes. We find three structures (hP3, tI12, and tP12) that have significantly greater density. Furthermore, we find a collection of other superdense structures based on different ways of packing carbon tetrahedral. Superdense carbon allotropes are predicted to have remarkably high refractive indices and strong dispersion of light. Apart from evolutionary approach, there also exist some other methods for structural prediction. One can also combine the features from different methods. We develop a novel method for crystal structure prediction, based on metadynamics and evolutionary algorithms. This technique can be used to produce efficiently both the ground state and metastable states easily reachable from a reasonable initial structure. We use the cell shape as collective variable and evolutionary variation operators developed in the context of the USPEX method to equilibrate the system as a function of the collective variables. We illustrate how this approach helps one to find stable and metastable states for Al2SiO5, SiO2, MgSiO3. Apart from predicting crystal structures, the new method can also provide insight into mechanisms of phase transitions. This method is especially powerful in sampling the metastable structures from a given configuration. Experiments on cold compression indicated the existence of a new superhard carbon allotrope. Numerous metastable candidate structures featuring different topologies have been proposed for this allotrope. We use evolutionary metadynamics to systematically search for possible candidates which could be accessible from graphite. (Abstract shortened by UMI.)

Zhu, Qiang

13

Material-binding peptide application--ZnO crystal structure control by means of a ZnO-binding peptide.  

PubMed

Recently, a zinc oxide (ZnO)-binding peptide (ZnOBP) has been identified and has been used to assist the synthesis of unique crystalline ZnO particles. We analyzed the influence of ZnOBP on the crystal growth of ZnO structures formed from zinc hydroxide. The addition of ZnOBP in the hydrothermal synthesis of ZnO suppressed [0001] crystal growth in the ZnO particles, indicating that the specificity of the material-binding peptide for specific inorganic crystal faces controlled the crystal growth. Furthermore, the dipeptides with a partial sequence of ZnO-binding "hot spot" in ZnOBP were used to synthesize ZnO particles, and we found that the presence of these dipeptides more strictly suppressed (0001) growth in ZnO crystals than did the complete ZnOBP sequence. These results demonstrate the applicability of dipeptides selected from material-binding peptides to control inorganic crystal growth. PMID:20947422

Togashi, Takanari; Yokoo, Nozomi; Umetsu, Mitsuo; Ohara, Satoshi; Naka, Takashi; Takami, Seiichi; Abe, Hiroya; Kumagai, Izumi; Adschiri, Tadafumi

2011-02-01

14

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

NASA Astrophysics Data System (ADS)

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.

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

2011-08-01

15

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

DOEpatents

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.

Yang, Jihui (Lakeshore, CA); Shi, Xun (Troy, MI); Bai, Shengqiang (Shanghai, CN); Zhang, Wenqing (Shanghai, CN); Chen, Lidong (Shanghai, CN); Yang, Jiong (Shanghai, CN)

2012-01-17

16

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

SciTech Connect

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.

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

2012-01-01

17

Soap Froths and Crystal Structures  

Microsoft Academic Search

We propose a physical mechanism to explain the crystal symmetries found in macromolecular and supramolecular micellar materials. We argue that the packing entropy of the hard micellar cores is frustrated by the entropic interaction of their brushlike coronas. The latter interaction is treated as a surface effect between neighboring Voronoi cells. The observed crystal structures correspond to the Kelvin and

Primoz Ziherl; Randall D. Kamien

2000-01-01

18

Liquid Crystal Materials and Liquid Crystal Displays  

Microsoft Academic Search

Since the early 1970s, three major prerequisites have brought the success of the liquid crystal display (LCD) technology to its key role of today. Namely, the discovery of electro-optical field-effects on which the displays are based, the successful search for liquid crystals (LCs) with material properties that meet the complex requirements of electro-optical effects and render the effects applicable in

Martin Schadt

1997-01-01

19

Soap froths and crystal structures  

PubMed

We propose a physical mechanism to explain the crystal symmetries found in macromolecular and supramolecular micellar materials. We argue that the packing entropy of the hard micellar cores is frustrated by the entropic interaction of their brushlike coronas. The latter interaction is treated as a surface effect between neighboring Voronoi cells. The observed crystal structures correspond to the Kelvin and Weaire-Phelan minimal foams. We show that these structures are stable for reasonable areal entropy densities. PMID:11030938

Ziherl; Kamien

2000-10-16

20

Materials and structures  

NASA Technical Reports Server (NTRS)

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.

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

21

Crystal Structures Classifier for an Evolutionary Algorithm Structure Predictor  

E-print Network

Crystal Structures Classifier for an Evolutionary Algorithm Structure Predictor Mario Valle Data of Crystallography, Department of Materials ETH Z¨urich ABSTRACT USPEX is a crystal structure predictor based on an evolutionary algorithm. Every USPEX run produces hundreds or thousands of crystal structures, some of which may

Oganov, Artem R.

22

Aminonaphthalic anhydrides as red-emitting materials: electroluminescence, crystal structure, and photophysical properties.  

PubMed

The red and orange emitters (ANA-1-3) consisting of a 4-amino-1,8-naphthalic anhydride group were synthesized. The lowest absorption band of these ANA molecules centered at approximately 450 nm is assigned to be a charge-transfer transition with emission at 514-536 nm in nonpolar solvents such as n-hexane and at approximately 590-640 nm in polar solvents such as THF and CH(2)Cl(2) and in the solid states. Emission lifetimes are measured with time-correlated single photon counting. Shorter lifetimes are observed for the ANA molecules when dissolved in polar solvents compared with those in nonpolar solvents. Strong dipole-dipole interaction of ANA molecules with solvents is indicated. At high concentrations the measured emission lifetimes, generally shortened from self-quenching, are found to remain about the same order of magnitude in ANAs. This implies that the exciton states of aggregates are formed and they exhibit a relatively long lifetime. Crystallographic data of 4-(phenyl antracen-9-yl) (ANA-2) and 4-(phenyl-2-naphthyl) amino-1,8-naphthalic anhydrides (ANA-3) show that the molecules exist as dimeric structures with antiparallel head-to-tail stacking of naphthalic anhydride planes in addition to other pi-pi stacking. The strong dipole-dipole interactions and the pi-pi stacking account for the observed red-shifted emissions of ANAs in the powders. For films prepared from vacuum sublimation, a structure similar to that in the crystal but with less crystalline order is expected based on the emission wavelength. Several electroluminescent devices based on these ANAs are reported here; they emit orange-red light at 602-628 nm with high brightness and steady external quantum efficiency. PMID:16851591

Islam, Aminul; Cheng, Ching-Chi; Chi, San-Hui; Lee, Sheng Jui; Hela, P Gayatri; Chen, I-Chia; Cheng, Chien-Hong

2005-03-31

23

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

PubMed Central

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

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

2014-01-01

24

Optical properties of gyroid structured materials: from photonic crystals to metamaterials  

E-print Network

first positively identified the gyroid morphology in the wing scales of various papilionid (Parides sesostris and Teinopalpus imperialis) and lycaenid (Callophrys rubi, Cyanophrys remus, Mitoura gryneus and Callophrys dumetorum) butterflies [13... the explicit identification of butterfly wing scale photonic crystals as gyroid, a number of authors have explored their optical properties (Fig. 11), the first being Michielsen et al. in 2010 [52]. Investigating the wing scales of Callophrys rubi, the authors...

Dolan, James A.; Wilts, Bodo D.; Vignolini, Silvia; Baumberg, Jeremy J.; Steiner, Ullrich; Wilkinson, Timothy D.

2014-11-29

25

Optical properties of gyroid structured materials: from photonic crystals to metamaterials  

E-print Network

first positively identified the gyroid morphology in the wing scales of various papilionid (Parides sesostris and Teinopalpus imperialis) and lycaenid (Callophrys rubi, Cyanophrys remus, Mitoura gryneus and Callophrys dumetorum) butterflies [13... the explicit identification of butterfly wing scale photonic crystals as gyroid, a number of authors have explored their optical properties (Fig. 11), the first being Michielsen et al. in 2010 [52]. Investigating the wing scales of Callophrys rubi, the authors...

Dolan, James A.; Wilts, Bodo D.; Vignolini, Silvia; Baumberg, Jeremy J.; Steiner, Ullrich; Wilkinson, Timothy D.

2014-01-01

26

Breaking symmetries in ordered materials : spin polarized light transport in magnetized noncentrosymmetric 1D photonic crystals, and photonic gaps and fabrication of quasiperiodic structured materials from interference lithography  

E-print Network

Effects of breaking various symmetries on optical properties in ordered materials have been studied. Photonic crystals lacking space-inversion and time-reversal symmetries were shown to display nonreciprocal dispersion ...

Bita, Ion

2006-01-01

27

Predicting crystal structure by merging data mining with quantum mechanics  

E-print Network

ARTICLES Predicting crystal structure by merging data mining with quantum mechanics CHRISTOPHER C crystal structures will form in an alloy system. Crystal structure can only be predicted effectively the stable crystal structure of materials. C rystal structure occupies a central and often critical role

Ceder, Gerbrand

28

Simulations of Photonic Crystal and Dielectric Structures  

SciTech Connect

Dielectric materials and photonic crystal structures have electromagnetic properties that could potentially offer great benefits for accelerators. Computer simulation plays a critical role in designing, understanding, and optimizing these structures, especially the non-intuitive photonic crystal structures for which there is no relevant zeroth-order analytic model.

Werner, G. R. [Center for Integrated Plasma Studies, University of Colorado, Boulder, CO 80309 (United States)

2010-11-04

29

A 3.90 V iron-based fluorosulphate material for lithium-ion batteries crystallizing in the triplite structure  

NASA Astrophysics Data System (ADS)

Li-ion batteries have empowered consumer electronics and are now seen as the best choice to propel forward the development of eco-friendly (hybrid) electric vehicles. To enhance the energy density, an intensive search has been made for new polyanionic compounds that have a higher potential for the Fe2+/Fe3+ redox couple. Herein we push this potential to 3.90?V in a new polyanionic material that crystallizes in the triplite structure by substituting as little as 5 atomic per cent of Mn for Fe in Li(Fe1-?Mn?)SO4F. Not only is this the highest voltage reported so far for the Fe2+/Fe3+ redox couple, exceeding that of LiFePO4 by 450?mV, but this new triplite phase is capable of reversibly releasing and reinserting 0.7-0.8?Li ions with a volume change of 0.6% (compared with 7 and 10% for LiFePO4 and LiFeSO4F respectively), to give a capacity of ~125?mA?h?g-1.

Barpanda, P.; Ati, M.; Melot, B. C.; Rousse, G.; Chotard, J.-N.; Doublet, M.-L.; Sougrati, M. T.; Corr, S. A.; Jumas, J.-C.; Tarascon, J.-M.

2011-10-01

30

Crystal structure, optical and thermal studies of a new organic nonlinear optical material: L-Histidinium maleate 1.5-hydrate  

SciTech Connect

Highlights: ? L-Histidinium maleate 1.5-hydrate, a new organic crystal has been grown for the first time. ? The crystal structure is reported for the first time (CCDC 845975). ? The crystal belongs to monoclinic system with space group P2{sub 1}, Z = 4, a = 11.4656(7) ?, b = 8.0530(5) ?, c = 14.9705(9) ? and ? = 101.657(2)°. ? The optical absorption study substantiates the complete transparency of the crystal. ? Kurtz powder SHG test confirms the nonlinear property of the crystal. -- Abstract: A new organic nonlinear optical material L-histidinium maleate 1.5-hydrate (LHM) with the molecular formula C{sub 10}H{sub 16}N{sub 3}O{sub 7.5} has been successfully synthesized from aqueous solution by slow solvent evaporation method. The structural characterization of the grown crystal was carried out by single crystal X-ray diffraction at 293(2) K. In the crystal, molecules are linked through inter and intramolecular N-H?O and O-H?O hydrogen bonds, generate edge fused ring motif. The hydrogen bonded motifs are linked to each other to form a three dimensional network. The FT-IR spectroscopy was used to identify the functional groups of the synthesized compound. The optical behavior of the grown crystal was examined by UV–visible spectral analysis, which shows that the optical absorption is almost negligible in the wavelength range 280–1300 nm. The nonlinear optical property was confirmed by the powder technique of Kurtz and Perry. The thermal behavior of the grown crystal was analyzed by thermogravimetric analysis.

Gonsago, C. Alosious [Department of Physics, A. J. College of Engineering, Chennai 603103 (India)] [Department of Physics, A. J. College of Engineering, Chennai 603103 (India); Albert, Helen Merina [Department of Physics, Sathyabama University, Chennai 600119 (India)] [Department of Physics, Sathyabama University, Chennai 600119 (India); Karthikeyan, J. [Department of Chemistry, Sathyabama University, Chennai 600119 (India)] [Department of Chemistry, Sathyabama University, Chennai 600119 (India); Sagayaraj, P. [Department of Physics, Loyola College, Chennai 600034 (India)] [Department of Physics, Loyola College, Chennai 600034 (India); Pragasam, A. Joseph Arul, E-mail: drjosephsu@gmail.com [Department of Physics, Sathyabama University, Chennai 600119 (India)] [Department of Physics, Sathyabama University, Chennai 600119 (India)

2012-07-15

31

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.

32

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

NASA Astrophysics Data System (ADS)

The crystal structure of a natural triclinic talc (1 Tc polytype) [with composition: (Mg2.93Fe0.06)?2.99(Al0.02Si3.97)?3.99O10(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 ( ? ~ 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. ?( a): ?( b): ?( c) = 1.03:1:3.15) as well as by the magnitude and orientation of the unit-strain ellipsoid (with ? 1: ? 2: ? 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.

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

2013-02-01

33

Structural materials and components  

NASA Technical Reports Server (NTRS)

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.

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

1982-01-01

34

Crystal structure of propaquizafop  

PubMed Central

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 ?–? inter­actions [ring-centroid separation = 3.782?(2) and 3.5952?(19)?Å], resulting in a three-dimensional architecture. PMID:25553037

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

2014-01-01

35

Prototype electrostatic ground state approach to predicting crystal structures of ionic compounds: Application to hydrogen storage materials  

NASA Astrophysics Data System (ADS)

We have developed a procedure for crystal structure generation and prediction for ionic compounds consisting of a collection of cations and rigid complex anions. Our approach is based on global optimization of an energy functional consisting of the electrostatic and soft-sphere repulsive energies using Metropolis Monte Carlo (MMC) simulated annealing in conjunction with smoothing of the potential energy landscape via the distance scaling method. The resulting structures, or prototype electrostatic ground states (PEGS), are subsequently relaxed using first-principles density-functional theory (DFT) calculations to obtain accurate structural parameters and thermodynamic properties. This method is shown to produce the ground state structures of NaAlH4 and Mg(AlH4)2 , as well as the mixed cation alanate K2LiAlH6 . For LiAlH4 , the PEGS search produces a structure with a static DFT total energy equal to that of the experimentally observed structure; the latter is stabilized by vibrational contributions to the free energy. For mixed-valence hexa-alanates, XY AlH6 , where X=(Li,Na,K) , and Y=(Mg,Ca) , the PEGS method predicts six unsuspected structure types, which are not found in the existing structure databases. The PEGS search yields energies that are, on the average, better than the best database structures with the same number of atoms per unit cell, demonstrating the predictive power and usefulness of the PEGS structures. In addition to the recently synthesized LiMgAlH6 compound, we predict that LiCaAlH6 , NaCaAlH6 , and KCaAlH6 are also thermodynamically stable with respect to phase separation into other alanates and metal hydrides. In contrast, NaMgAlH6 and KMgAlH6 are slightly unstable (by less than 3kJ/mol ) relative to the phase separation into NaAlH4 , KAlH4 , and MgH2 . We suggest that solid-state ion-exchange reactions between X3AlH6 (X=Li,Na,K) and YCl2 (Y=Mg,Ca) could be used to synthesize the predicted mixed-valence hexa-alanates.

Majzoub, E. H.; Ozoli?š, V.

2008-03-01

36

Proceedings of the XVII International Conference on Thermoelectrics, Cardiff, UK, p. 151 (2000) Synthesis and thermoelectric properties of some materials with the PbBi4Te7 crystal structure  

E-print Network

Synthesis and thermoelectric properties of some materials with the PbBi4Te7 crystal structure T. Caillat, C been performed on these materials over the last 40 years to improve their thermoelectric efficiency advanced bulk and low dimensional thermoelectric materials was started about 10 years ago. Several

37

Polymer Single Crystal Templated by Quasi-One Dimensional Materials  

NASA Astrophysics Data System (ADS)

Quasi-one dimensional materials such as nanotubes and nanofibers can induce polymer crystallization and in many cases, the resultant crystals mimic shish kebabs. This hybrid structure is of great interests from both scientific and technological standpoint. We have explored a few quansi-one dimensional structures such as carbon nanotubes and polymer nanofibers. The growth of the crystals is confined by the quasi-one dimensional nucleating sites provided by the tubes/nanofibers. The crystals formed are sensitive to the surface chemistry and diameter of the materials. Using block copolymers allowed us to achieve templated patterning on these one dimensional structures with controlled spacing and the mechanism was attributed to the crystallization driven block copolymer phase separation. Detailed mechanisms will be discussed.

Li, Bing; Laird, Eric; Chen, Xi; Wang, Wenda; Li, Christopher

2010-03-01

38

Structural materials and components  

NASA Technical Reports Server (NTRS)

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.

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

1983-01-01

39

Structural materials and components  

NASA Technical Reports Server (NTRS)

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.

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

1982-01-01

40

Demonstration of Crystal Structure.  

ERIC Educational Resources Information Center

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)

Neville, Joseph P.

1985-01-01

41

Crystal Growth and Intergrowth Structure of the New Heavy Fermion Materials CeIrIn 5 and CeRhIn 5  

Microsoft Academic Search

The structures of the new heavy fermion materials CeIrIn5 and CeRhIn5 have been determined by single-crystal neutron (R(F)=0.051) and X-ray (R(F)=0.056) diffraction, respectively. Both compounds adopt tetragonal structure, space group P4\\/mmm (No. 123), Z=1, a=b=4.674(1) Å, and c=7.501(5) Å for CeIrIn5, and a=b=4.656(2) Å, and c=7.542(1) Å for CeRhIn5. The possible presence of antisite disorder, a long-standing question on this

E. G. Moshopoulou; Z. Fisk; J. L. Sarrao; J. D. Thompson

2001-01-01

42

Data mining chemistry and crystal structure  

NASA Astrophysics Data System (ADS)

The availability of large amounts of data generated by high-throughput computing and experimentation has generated interest in the application of machine learning techniques to materials science. Machine learning of materials behavior requires the use of feature vectors that capture compositional or structural information influence a target property. We present methods for assessing the similarity of compositions, substructures, and crystal structures. Similarity measures are important for the classification and clustering of data points, allowing for the organization of data and the prediction of materials properties. The similarity functions between ions, compositions, substructures and crystal structure are based upon a data-mined probability with which two ions will substitute for each other within the same structure prototype. The composition similarity is validated via the prediction of crystal structure prototypes for oxides from the Inorganic Crystal Structure Database. It performs particularly well on the quaternary oxides, predicting the correct prototype within 5 guesses 90% of the time. The sustructural similarity is validated via the prediction of Li insertion sites in the oxides; it finds all of the Li sites with less than 8 incorrect guesses 90% of the time.

Yang, Lusann W.

43

Fundamental Studies of Crystal Growth of Microporous Materials  

NASA Technical Reports Server (NTRS)

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.

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

2002-01-01

44

Layered exfoliable crystalline materials based on Sm-, Eu- and Eu/Gd-2-phenylsuccinate frameworks. Crystal structure, topology and luminescence properties.  

PubMed

Three new layered metal-organic frameworks (MOFs) based on 2-phenylsuccinic acid (H2psa) and lanthanide ions with the formula [Ln2(C10H8O4)3(H2O)] (Ln = Eu, Sm and Eu-Gd) have been synthesized under solvothermal conditions and fully characterized by single-crystal X-ray diffraction, thermal and vibrational analyses. The compounds are isostructural featuring 2D frameworks that consist of infinite zigzag chains composed of [LnO8] and [LnO8(H2O)] edge-sharing polyhedra linked by psa ligands leading to layers further connected by weak ?-? interactions in an edge orientation. Moreover, a topological study was carried out to obtain the simplified net for better comparison with structurally related compounds. The crystals were exfoliated into nanolayers after miniaturization by addition of sodium acetate as a capping agent in the reaction medium. Scanning electron microscopy was applied to characterize the miniaturized samples whereas the exfoliated hybrid nanosheets were studied by atomic force microscopy. The photoluminescence (PL) properties of the bulk compounds as well as the miniaturized and exfoliated materials were investigated and compared with other related ones. An exhaustive study of the Eu(iii)-based MOFs was performed on the basis of the obtained PL parameters (excitation and emission spectra, kr, knr, intrinsic quantum yields and lifetimes) to explore the underlying structure-property relationships. PMID:25599977

Gomez, G E; Bernini, M C; Brusau, E V; Narda, G E; Vega, D; Kaczmarek, A M; Van Deun, R; Nazzarro, M

2015-02-01

45

An insight into crystal, electronic, and local structures of lithium iron silicate (Li2FeSiO4) materials upon lithium extraction  

NASA Astrophysics Data System (ADS)

Recently, orthosilicate, Li2MSiO4 (where M=transition metal) materials have been attracting considerable attention for potential use as a new generation cathode for Li-ion batteries due to their safety, low toxicity, and low cost characteristics. In addition, the presence of two Li+ ions in the molecule offers a multiple electron-charge transfer (M2+/M3+ and M3+/M4+ redox couples), thus allowing a high achievable capacity of more than 320 mA h/g per M unit. Good electrochemical properties of Li2FeSiO4 have been reported through several approaches such as downsizing of the particles, carbon-coating, etc. However, in addition to electrochemical performance, fundamental understanding regarding crystal, electronic and local structure changes during charge/discharge processes is also important and needs more rigorous investigation. In this work, lithium iron silicates (Li2FeSiO4/C) in space group of Pnma: a=10.6671(3) Å, b=6.2689(2) Å, and c=5.0042(2) Å have been prepared by solid-state reaction. The synthesized as well as chemical delithiated samples have been characterized by XRD, HRTEM, AAS and XAS techniques. We will show the results focusing on Fe K-edge XANES, EXAFS, HRTEM and XRD of the Li2-xFeSiO4 samples and discuss how the crystal, electronic, and local structure changes upon Li+ de-intercalation.

Kamon-in, O.; Klysubun, W.; Limphirat, W.; Srilomsak, S.; Meethong, N.

2013-05-01

46

Photosensitive liquid crystals with nanoparticulate internal structure  

NASA Astrophysics Data System (ADS)

Stabilization of thermodynamic relaxation of photoinduced cis isomers of azobenzene liquid-crystal molecules is observed in nanoparticulate networks. The phenomenon permits bistability of the phase state (anisotropic and isotropic) of the material and reversible all-optical switching between those states, resulting in strong changes in the light-scattering properties of the material. Recording of complex optical structures with high spatial resolution with the aid of laser beams of different wavelengths is demonstrated.

Tabiryan, N.; Grozhik, V.; Serak, S.

2002-11-01

47

Interpreting intensities from white beam single-crystal Laue diffraction: A tool for structural characterization of Earth materials at extreme conditions.  

NASA Astrophysics Data System (ADS)

Monochromatic X-ray powder diffraction is the traditional method of choice for structural characterization of Earth material at extreme conditions of pressure and temperature. This method is intrinsically limited for such conditions due to the requirement for small sample volumes in order to attain very high pressure on the one hand and recrystallization at high temperature on the other hand, both of which are detrimental to powder statistics. The use of well established monochromatic single crystal diffraction as an alternative in such cases is often hampered by the lack of mobility and/or access of crystals within pressure devices. White beam Laue diffraction on static samples may offer a solution to this problem. This technique has already been exploited by the protein community mostly for time resolved measurements. It's application to small unit-cell inorganic materials is however complicated by the lack of data redundancy. The combination of white beam Laue diffraction with a micro-focused beam allows selectively probing individual crystallites within a diamond anvil cell (DAC) without the need to move the sample in the beam. However, to make this method a valid tool, a number of specific problems inherent to Laue diffraction have to be addressed. 1) Experimental geometry: Due to the nature of Laue diffraction, reciprocal space is covered mostly at high diffraction angles. This requires either a DAC with very wide opening or a set-up involving X-ray transparent gaskets. 2) energy specific absorption and Lorentz corrections: These can be done analytically and do not pose any serious problems. 3) harmonic overlap: Independent of symmetry and unit cell size, a significant fraction of observed reflections consist of two or more harmonic reflections, whose intensities need to be deconvoluted. This can be in principle solved using a lower energy threshold as offered by the Pilatus detector. Alternatives are deconvolution during refinement starting from non overlapped peaks, analogous to the Rietveld method in powder diffraction or - in the future - fully energy discriminating area detectors. A third alternative currently explored on the high-pressure beamline of the Advanced Light Source is step-scanning the monochromator across the available energy spectrum. 4) incident spectrum normalization: This is not straight forward since it is usually convoluted with detector response and cannot be easily measured. We found that comparing the measured intensities of a structurally well characterized crystal (e.g. calcite) with the calculated structure factor allows to establish a very satisfactory correction curve that includes both the variation in the flux and in the detector response. We will present details of procedures developed, together with examples of first structure solutions and refinements.

Kunz, M.; Tamura, N.; Dejoie, C.; Baerlocher, C.; McCusker, L.

2012-12-01

48

Fundamental Studies of Crystal Growth of Microporous Materials  

NASA Technical Reports Server (NTRS)

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.

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

2003-01-01

49

Invited Lecture. Material properties, structural relations with molecular ensembles and electro-optical performance of new bicyclohexane liquid crystals in field-effect liquid crystal displays  

Microsoft Academic Search

Several new classes of polar and non-polar bicyclohexane liquid crystals comprising alkenyl side chains are presented. The compounds exhibit low optical anisotropies, ?n, < 0.1 and rotational viscosities, ?1, as low as 35 cP at 22°C. This leads, in combination with large elastic expressions k = k1 + (k3 - 2k2)\\/4 > 12 × 10 N, to low viscoelastic ratios

Martin Schadt; Richard Buchecker; Klaus Müller

1989-01-01

50

Making Matter: The Atomic Structure of Materials  

NSDL National Science Digital Library

The Institut Laue Langevin provides the Making Matter: The Atomic Structure of Materials Website. This site offers information as well as 3D structures of inorganic materials (such as salt) in the Inorganic Crystal Structure Database. Sections included at the site are Close Packing, Compounds, Bonding, and Gems & Minerals, among others. This site provides spectacular 3D images (.gif and VRML format) of inorganic materials and is well worth the visit.

51

Composite structural materials  

NASA Technical Reports Server (NTRS)

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.

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

1985-01-01

52

Materials for freeform fabrication of GHz tunable dielectric photonic crystals.  

SciTech Connect

Photonic crystals are of interest for GHz transmission applications, including rapid switching, GHz filters, and phased-array technology. 3D fabrication by Robocasting enables moldless printing of high solid loading slurries into structures such as the ''woodpile'' structures used to fabricate dielectric photonic band gap crystals. In this work, tunable dielectric materials were developed and printed into woodpile structures via solid freeform fabrication (SFF) toward demonstration of tunable photonic crystals. Barium strontium titanate ceramics possess interesting electrical properties including high permittivity, low loss, and high tunability. This paper discusses the processing route and dielectric characterization of (BaxSr1-XTiO3):MgO ceramic composites, toward fabrication of tunable dielectric photonic band gap crystals.

Niehaus, Michael Keith; Lewis, Jennifer A. (University of Illinois, Urbana, IL); Smay, James Earl; Clem, Paul Gilbert; Lin, Shawn-Yu; Cesarano, Joseph, III (,; ); Carroll, James F.

2003-01-01

53

Crystal structure refinement with SHELXL  

PubMed Central

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. PMID:25567568

Sheldrick, George M.

2015-01-01

54

Crystal structure refinement with SHELXL.  

PubMed

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. PMID:25567568

Sheldrick, George M

2015-01-01

55

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

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…

Pinto, Gabriel

2012-01-01

56

Bioinspired structural materials  

NASA Astrophysics Data System (ADS)

Natural structural materials are built at ambient temperature from a fairly limited selection of components. They usually comprise hard and soft phases arranged in complex hierarchical architectures, with characteristic dimensions spanning from the nanoscale to the macroscale. The resulting materials are lightweight and often display unique combinations of strength and toughness, but have proven difficult to mimic synthetically. Here, we review the common design motifs of a range of natural structural materials, and discuss the difficulties associated with the design and fabrication of synthetic structures that mimic the structural and mechanical characteristics of their natural counterparts.

Wegst, Ulrike G. K.; Bai, Hao; Saiz, Eduardo; Tomsia, Antoni P.; Ritchie, Robert O.

2015-01-01

57

High-resolution 3D structural and optical analyses of hybrid or composite materials by means of scanning probe microscopy combined with the ultramicrotome technique: an example of application to engineering of liquid crystals doped with fluorescent quantum dots  

NASA Astrophysics Data System (ADS)

Combination of nanometer-scale 3D structural analysis with optical characterization of the same material is a challenging task. Its results may be important for nanophotonics, materials science, and quality control. We have developed a new technique for complementary high-resolution structural and optical characterization followed by optical spectroscopic and microscopic measurements accompanied by reconstruction of the 3D structure in the same area of the sample. The 3D structure is reconstructed by combination of ultramicrotomic and SPM techniques allowing the study of the 3D distribution of implanted nanoparticles and their effect on the matrix structure. The combination of scanning probe nanotomography (SPN) and optical microspectroscopy makes it possible to direct estimate how the 3D structural characteristics of materials affect their macroscopic optical properties. The technique developed has been applied to the engineering of materials made from cholesteric liquid crystals and fluorescent quantum dots (QDs). These materials permit photochemical patterning and image recording through the changes in the dissymmetry factor of circular polarization of QD emission. The differences in the polarisation images and morphological characteristics of the liquid crystal matrix have proved to be correlated with the arrangement of the areas of homogeneous distribution and nonhomogeneous clustering of QDs. The reconstruction of the 3D structure of the liquid crystal matrix in the areas of homogeneous QD distribution has shown that QDs embedded into cholesteric liquid crystal matrices do not perturb their periodic planar texture. The combined optical/SPM/ultramicrotome technique will be indispensable for evaluating the effects of inorganic nanoparticles on the organisation of organic and liquid crystal matrices, biomedical materials, cells, and tissues.

Mochalov, Konstantin E.; Efimov, Anton E.; Bobrovsky, Alexey Yu.; Agapov, Igor I.; Chistyakov, Anton A.; Oleinikov, Vladimir A.; Nabiev, Igor

2013-05-01

58

Crystal structure of fenpropathrin  

PubMed Central

In the title compound [systematic name: cyano­(3-phen­oxy­phen­yl)methyl 2,2,3,3-tetra­methyl­cyclo­propane­carboxyl­ate], C22H23NO3, which is the pyrethroid insecticide fenpropathrin, the dihedral angle between the cyclo­propane ring plane and the carboxyl­ate group plane is 88.25?(11)°. The dihedral angle between the benzene and phenyl rings in the phen­oxy­benzyl group is 82.99?(4)°. In the crystal, C—H?N hydrogen bonds and weak C—H?? inter­actions link adjacent mol­ecules, forming loop chains along the b-axis direction. PMID:25553036

Kang, Gihaeng; Jeon, Youngeun; Lee, Sangjin; Kim, Tae Ho

2014-01-01

59

Photonic Crystal Laser-Driven Accelerator Structures  

SciTech Connect

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.

Cowan, Benjamin M.

2007-08-22

60

Bulk Crystal Growth - Methods and Materials  

NASA Astrophysics Data System (ADS)

This chapter covers the field of bulk single crystals of materials used in electronics and optoelectronics. These crystals are used in both active and passive modes (to produce devices directly in/on bulk-grown slices of material, or as substrates in epitaxial growth, respectively). Single-crystal material usually provides superior properties to polycrystalline or amorphous equivalents. The various bulk growth techniques are outlined, together with specific critical features, and examples are given of the types of materials (and their current typical sizes) grown by these techniques. Materials covered range from Group IV (Si, Ge, SiGe, diamond, SiC), Group III-V (such as GaAs, InP, nitrides) Group II-IV (including CdTe, ZnSe, MCT) through to a wide range of oxide/halide/phosphate/borate materials. This chapter is to be treated as a snapshot only; the interested reader is referred to the remainder of the chapters in this Handbook for more specific growth and characterization details on the various materials outlined in this chapter. This chapter also does not cover the more fundamental aspects of the growth of the particular materials covered; for these, the reader is again referred to relevant chapters within the Handbook, or to other sources of information in the general literature.

Capper, Peter

61

Crystal structure of difenoconazole.  

PubMed

In the title compound difenoconazole [systematic name: 1-({2-[2-chloro-4-(4-chloro-phen-oxy)phen-yl]-4-methyl-1,3-dioxolan-2-yl}meth-yl)-1H-1,2,4-triazole], C19H17Cl2N3O3, the dihedral angle between the planes of the 4-chloro-phenyl and 2-chloro-phenyl rings is 79.34?(9)°, while the dihedral angle between the planes of the triazole ring and the dioxolanyl group is 59.45?(19)°. In the crystal, pairs of C-H?N hydrogen bonds link adjacent mol-ecules, forming dimers with R 2 (2)(6) loops. In addition, the dimers are linked by C-H?O hydrogen bonds, resulting in a three-dimensional architecture. Disorder was modeled for one C atom of the dioxolanyl group over two sets of sites with an occupancy ratio of 0.566?(17):0.434?(17). PMID:25484812

Cho, Seonghwa; Kang, Gihaeng; Lee, Sangjin; Kim, Tae Ho

2014-11-01

62

Composite structural materials  

NASA Technical Reports Server (NTRS)

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.

Loewy, R.; Wiberley, S. E.

1986-01-01

63

The effects of Co doping on the crystal structure and electrochemical performance of Mg(Mn2 - xCox)O4 negative materials for lithium ion battery  

NASA Astrophysics Data System (ADS)

MgMn2O4 and Co doped Mg(Mn2 - xCox)O4 (x = 0.5, 1.0 and 2.0) compounds have been successfully synthesized and studied as negative materials for lithium ion battery for the first time. Co doping induced a phase transition of MgMn2O4 from a tetragonal spinel-structure with a space group of I41/amd to a cubic spinel structure with a space group of Fd-3m. Electrochemical measurements indicate that the reversible capacity and cyclability of Mg(Mn2 - xCox)O4 first increases and then decreases with increasing Co content indicating that Co content has a significant effect on the electrochemical performance. MgMn1.5Co0.5O4 shows the best electrochemical performance compared to the other three samples. This might be largely attributed to the phase transition and anti-sites defects of spinel crystal cell resulting from the Co substitution for Mn, which was further confirmed by Rietveld refinement of neutron diffraction.

Zhao, Hu; Liu, Lei; Xiao, Xiaoling; Hu, Zhongbo; Han, Songbai; Liu, Yuntao; Chen, Dongfeng; Liu, Xiangfeng

2015-01-01

64

The Crystal Structure of Talc  

Microsoft Academic Search

The crystal structure of a sample of talc from Harford County, Maryland, has been deter- mined by least squares refinement from X-ray diffraction photographs. A triclinic cell with a = 5.293, b = 9.179, c = 9.496A, a = 90'57 ~ = 98-91 ~ y = 90.03, space group cT is adopted. The layers of the structure have almost monoclinic

J. H. Rayner; G. BROWN

1973-01-01

65

The predicted crystal structure of Li4C6O6, an organic cathode material for Li-ion batteries, from first-principles multi-level computational methods  

E-print Network

The predicted crystal structure of Li4C6O6, an organic cathode material for Li-ion batteries, from details for the electrochemical properties of these organic electrodes (chemical potential for Li ion the optimum positions of Li ions intercalated within each C6O6 framework. 3. We then optimized each

Goddard III, William A.

66

The crystal structure and crystal chemistry of fernandinite and corvusite  

USGS Publications Warehouse

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

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

1994-01-01

67

Crystal structure of guggulsterone Z  

SciTech Connect

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.

Gupta, V. K., E-mail: vivek_gupta2k2@hotmail.com; Bandhoria, P. [University of Jammu, Post Graduate Department of Physics (India); Gupta, B. D.; Gupta, K. K. [Regional Research Laboratory (India)

2006-03-15

68

Crystal structural change during charge–discharge process of LiMn 1.5Ni 0.5O 4 as cathode material for 5 V class lithium secondary battery  

Microsoft Academic Search

We investigated the relation between the cycle performance and crystal structural change during the charge–discharge process of LiMn1.5Ni0.5O4 as a 5 V class cathode active material, which was prepared by changing the calcination temperature using the sol–gel method. The lithium content of Li1?xMn1.5Ni0.5O4 (x=0.5, 0.7, 1.0) was controlled by electrochemical lithium extraction. The crystal structure was determined by Rietveld analysis

Yasushi Idemoto; Hiroshi Sekine; Koichi Ui; Nobuyuki Koura

2005-01-01

69

A machine learning approach to crystal structure prediction  

E-print Network

This thesis develops a machine learning framework for predicting crystal structure and applies it to binary metallic alloys. As computational materials science turns a promising eye towards design, routine encounters with ...

Fischer, Christopher Carl

2007-01-01

70

STUDY OF PHOTONIC CRYSTAL STRUCTURES YUGUANG ZHAO  

E-print Network

STUDY OF PHOTONIC CRYSTAL STRUCTURES BY THz-TDS By YUGUANG ZHAO Bachelor of Science Northwest CRYSTAL STRUCTURES BY THz-TDS Thesis Approved: Dr. Daniel Grischkowsky . Thesis Adviser Dr. Yumin Zhang photonic crystal structures ....................................................... 25 3.2 MEMS technology

Oklahoma State University

71

Making Matter: The atomic structure of materials  

NSDL National Science Digital Library

This site offers information as well as 3D images (gif and vrml) of the structures of inorganic materials (such as salt) in the Inorganic Crystal Structure Database. Sections included at the site are Close Packing, Compounds, Bonding, and Gems & Minerals, among others.

Hewat, Alan

2003-10-10

72

American Mineralogist Crystal Structure Database  

NSDL National Science Digital Library

This database provides access to information on every crystal structure published in the American Mineralogist, the Canadian Mineralogist, European Journal of Mineralogy, and Physics and Chemistry of Minerals, as well as selected datasets from other journals. The data are searchable by mineral name, author, chemistry, cell parameters and symmetry, diffraction pattern, and a general search. There are also lists of minerals represented in the database and authors of publications cited.

R. T. Downs

73

Structural Materials: 95. Concrete  

SciTech Connect

Nuclear power plant concrete structures and their materials of construction are described, and their operating experience noted. Aging and environmental factors that can affect the durability of the concrete structures are identified. Basic components of a program to manage aging of these structures are identified and described. Application of structural reliability theory to devise uniform risk-based criteria by which existing facilities can be evaluated to achieve a desired performance level when subjected to uncertain demands and to quantify the effects of degradation is outlined. Finally, several areas are identified where additional research is desired.

Naus, Dan J [ORNL

2012-01-01

74

Crystal structure, superconductivity and magnetism of the quasi-2D heavy fermion materials CeTIn[sub 5] (T = Co, Rh, Ir).  

SciTech Connect

The crystal structure of the recently discovered heavy-fermion (HF) superconductor CeCoIn{sub 5} (T{sub c} = 2.3 K) has been determined by high-resolution neutron powder diffraction. It is tetragonal (space group P4/mmm), with lattice parameters a = 4.61292(9) {angstrom} and c = 7.5513(2) {angstrom} at ambient conditions. Whereas CeCoIn{sub 5} is isostructural with the HF aniferromagnet CeRhIn{sub 5} and the HF superconductor CeIrIn{sub 5}, its cell constants and its only variable positional parameter, zIn2, differ significantly from the corresponding ones of CeRhIn{sub 5} and CeIrIn{sub 5}. As a result, the distortions of the cuboctahedron [CeIn{sub 3}], which is the key structural unit in all three materials, are different in CeCoIn{sub 5} from the ones in CeRhIn{sub 5} and CeIrIn{sub 5}. The compounds CeCoIn{sub 5} and CeIrIn{sub 5}, which contain the most distorted (in one or another way) [CeIn{sub 3}] cuboctahedra exhibit superconductivity at ambient pressure below 2.3 K and 0.4 K, respectively. On the other hand, CeRhIn{sub 5}, in which [CeIn{sub 3}] cuboctahedra are the less distorted, and the cubic HF CeIn{sub 3} are antiferromagnets at ambient pressure with T{sub N} = 3.8 K and 10 K respectively; they become superconductors under pressure of 16 kbar and 25 kbar with T{sub c} = 2.1 and 0.2 K respectively.

Sarrao, John L.,; Pagliuso, P. J. (Pascoal J.); Moreno, N. O.; Thompson, J. D. (Joe David); Fisk, Zachary; Moshopoulou, E. G.

2001-01-01

75

American Mineralogist Crystal Structure Database  

NSDL National Science Digital Library

The American Mineralogist Crystal Structure Database website, maintained by the Mineralogical Society of America and the Mineralogical Association of Canada and sponsored by the National Science Foundation, "includes every structure published in the American Mineralogist, The Canadian Mineralogist, and the European Journal of Mineralogy." The authors are also currently adding data from Physics and Chemistry of Minerals. Users can search the data by minerals, authors, chemistry, cell parameter and symmetry, or by a simple general search. This no frills website allows users to easily find and download data.

76

CALYPSO: A method for crystal structure prediction  

NASA Astrophysics Data System (ADS)

We have developed a software package CALYPSO (Crystal structure AnaLYsis by Particle Swarm Optimization) to predict the energetically stable/metastable crystal structures of materials at given chemical compositions and external conditions (e.g., pressure). The CALYPSO method is based on several major techniques (e.g. particle-swarm optimization algorithm, symmetry constraints on structural generation, bond characterization matrix on elimination of similar structures, partial random structures per generation on enhancing structural diversity, and penalty function, etc.) for global structural minimization from scratch. All of these techniques have been demonstrated to be critical to the prediction of global stable structure. We have implemented these techniques into the CALYPSO code. Testing of the code on many known and unknown systems shows high efficiency and the highly successful rate of this CALYPSO method [Y. Wang, J. Lv, L. Zhu, Y. Ma, Phys. Rev. B 82 (2010) 094116] [29]. In this paper, we focus on descriptions of the implementation of CALYPSO code and why it works.

Wang, Yanchao; Lv, Jian; Zhu, Li; Ma, Yanming

2012-10-01

77

Hertzian Fracture in Single Crystals with the Diamond Structure  

Microsoft Academic Search

Extension of an earlier theory of Hertzian fracture in brittle isotropic materials is here made to include the case of brittle single crystals, with particular reference to crystals having the diamond structure. A detailed description is first given of the inhomogeneous stress field in a flat, elastic specimen loaded normally with a hard sphere. The geometry of cracks growing in

B. R. Lawn

1968-01-01

78

Open-Structured Materials: Skutterudites and Clathrates  

NASA Astrophysics Data System (ADS)

There are a large number of inorganic compounds with open-framework structures that entrap atoms or molecules within the lattice. Of these, the skutterudites and type I clathrates have gained the greatest attention from the perspective of thermoelectric applications. The crystal structure of these materials can be considered as being open in the sense that they possess voids whereby interstitially placed atoms are bounded loosely, thereby creating localized disorder in an otherwise well-ordered, covalently bonded lattice. The optimum situation occurs if the intrinsic mobility is relatively high due to the well-ordered, periodic structure of the crystal framework while the phonons are scattered by localized disorder. Substantial experimental and theoretical research has been devoted to these two material systems over the past decade. This effort has shown that the physical properties are directly related to their unique crystal structures, as well as the different compositions that can be synthesized in order to modify these physical properties.

Nolas, G. S.; Lin, X.; Martin, J.; Beekman, M.; Wang, H.

2009-07-01

79

Polymer single crystal meets nanoparticle, toward ordered hybrid materials  

NASA Astrophysics Data System (ADS)

Judiciously selected polymer single crystal (PSC) systems can interplay with 1-D and 0-D nanoparticles, forming ordered hybrid structures. In this presentation, I will first focus on patterning PSCs on individual carbon nanotubes (CNT). Using both controlled solution crystallization, thin film crystallization and physical vapor deposition methods, CNTs were periodically decorated with PSCs, resulting in nano hybrid shish-kebab (NHSK) structures. Because the polymer kebabs can be easily removed, these unique NHSKs can serve as templates to fabricate a variety of CNTs-containing hybrid materials with controlled pattering on the CNT surface. Sub-20 nanometer alternating patterning was achieved by using crystalline block copolymers. The mechanism was attributed to the crystallization induced block copolymer phase separation. This pattern was successfully used to template nanoparticles (NP) pattering on CNTs. In the second part of the talk, I will discuss fabricating Janus NPs and patterning these NPs using PSCs. Single crystals of thiol-terminated polyethylene oxide (PEO) were incubated in a gold sol. Au-S bonds were formed between the AuNPs and the PEO single crystal surfaces. The inter-particle spacing was controlled by PEO molecular weights, the incubation time, and the annealing temperatures after incubation. The planar geometry of the PSCs led to Janus NP formation. A series of NP dimers, trimers and tetramers were synthesized. NP nanowires were also fabricated. We anticipate that this observation could lead to controlled synthesis of artificial molecules and NP chains for a variety of optical, electronic, and biomedical applications.

Li, Christopher

2009-03-01

80

Materials and structures technology  

NASA Technical Reports Server (NTRS)

Materials and structures performance limitations, particularly for the hot section of the engine in which these limitations limit the life of components, are considered. Failure modes for components such as blades, vanes, and combustors and how they are affected by the environment for such components are discussed. Methods used to improve the materials used for such components are: (1) application of directional structures to turbine components for high strength at high temperatures; (2) improved coatings to increase oxidation and corrosion resistance; (3) increase strength and stiffness with reduced weight by applying higher specific properties of composite materials; and (4) cost effective processing such as near net shape powder methods applied to disks. Life prediction techniques developed to predict component life accurately in advance of service and progress in improving the intermediate and cold section components of turbine engines are covered.

Signorelli, R. A.; Glasgow, T. K.; Halford, G. R.; Levine, S. R.

1979-01-01

81

Crystal structure of lignin peroxidase.  

PubMed Central

The crystal structure of lignin peroxidase (LiP) from the basidiomycete Phanerochaete chrysosporium has been determined to 2.6 A resolution by usine multiple isomorphous replacement methods and simulated annealing refinement. Of the 343 residues, residues 3-335 have been accounted for in the electron density map, including four disulfide bonds. The overall three-dimensional structure is very similar to the only other peroxidase in this group for which a high-resolution crystal structure is available, cytochrome c peroxidase, despite the fact that the sequence identity is only approximately 20%, LiP has four disulfide bonds, while cytochrome c peroxidase has none, and LiP is larger (343 vs. 294 residues). The basic helical fold and connectivity defined by 11 helical segments with the heme sandwiched between the distal and proximal helices found in cytochrome c peroxidase is maintained in LiP. Both enzymes have a histidine as a proximal heme ligand, which is hydrogen bonded to a buried aspartic acid side chain. The distal or peroxide binding pocket also is similar, including the distal arginine and histidine. The most striking difference is that, whereas cytochrome c peroxidase has tryptophans contacting the distal and proximal heme surfaces, LiP has phenylalanines. This in part explains why, in the reaction with peroxides, cytochrome c peroxidase forms an amino acid-centered free radical, whereas LiP forms a porphyrin pi cation radical. Images PMID:11607355

Edwards, S L; Raag, R; Wariishi, H; Gold, M H; Poulos, T L

1993-01-01

82

American Mineralogist Crystal Structure Database  

NSDL National Science Digital Library

This database includes the crystal structure for every mineral published in the American Mineralogist, The Canadian Mineralogist, European Journal of Mineralogy and Physics, and Chemistry of Minerals. Data is now being imported from Acta Crystallographica as well. The database is maintained under the care of the Mineralogical Society of America and the Mineralogical Association of Canada. The data can be displayed or downloaded and are searchable by mineral, author, mineral chemistry, unit cell parameters and symmetry, diffraction pattern, or a general search. Links are provided to additional information and to crystallographic software.

83

Predicting polymeric crystal structures by evolutionary algorithms.  

PubMed

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. PMID:25338876

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

2014-10-21

84

Predicting polymeric crystal structures by evolutionary algorithms  

NASA Astrophysics Data System (ADS)

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.

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

2014-10-01

85

Smectic Layer Structures in Complex Geometries—Modelling Complex Layer Structures in Smectic Liquid Crystals  

Microsoft Academic Search

In order to understand the operation of liquid crystal devices based on tilted smectic materials it is highly important to also understand the formation of the smectic liquid crystal layer structures. However, in many situations this is not easy to do. It is well established that in devices filled with materials that have an upper lying SmA phase a “chevron”

Steve J. Elston; Lesley A. Parry-Jones

2005-01-01

86

Synthesis and crystal structure of two tin fluoride materials: NaSnF3 (BING12) and Sn3F3PO4  

Microsoft Academic Search

A new compound, sodium tin trifluoride (NaSnF3, which we denote BING-12 for SUNY at Binghamton, Structure No. 12), was synthesized solvothermally from a pyridine-water solvent system. The new compound crystallized in the monoclinic space group C2\\/c (No. 15), with a=11.7429(12)Å, b=17.0104(18)Å, c=6.8528(7)Å, beta=100.6969(2)°, V=1345.1(2)Å3 and Z=16. The layered structure consists of outer pyramidal SnF3 units, where the fluorides surround a

Tolulope O. Salami; Peter Y. Zavalij; Scott R. J. Oliver

2004-01-01

87

Synthesis and crystal structure of two tin fluoride materials: NaSnF 3 (BING12) and Sn 3F 3PO 4  

Microsoft Academic Search

A new compound, sodium tin trifluoride (NaSnF3, which we denote BING-12 for SUNY at Binghamton, Structure No. 12), was synthesized solvothermally from a pyridine–water solvent system. The new compound crystallized in the monoclinic space group C2\\/c (No. 15), with a=11.7429(12)Å, b=17.0104(18)Å, c=6.8528(7)Å, ?=100.6969(2)°, V=1345.1(2)Å3 and Z=16. The layered structure consists of outer pyramidal SnF3 units, where the fluorides surround a

Tolulope O Salami; Peter Y Zavalij; Scott R. J Oliver

2004-01-01

88

Beyond crystals: the dialectic of materials and information  

PubMed Central

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

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

2012-01-01

89

Photonic Band Structure of fcc Colloidal Crystals  

Microsoft Academic Search

Polystyrene colloidal crystals form three dimensional periodic dielectric structures which can be used for photonic band structure measurements in the visible regime. From transmission measurements the photonic band structure of an fcc crystal has been obtained along the directions between the L point and the W point. Kossel line patterns were used for locating the symmetry points of the lattice

I. Inanç Tarhan; George H. Watson

1996-01-01

90

Macroporous Au materials prepared from colloidal crystals as templates.  

PubMed

In this paper, we reported the preparation of macroporous Au materials using organic colloidal crystals as templates and their catalytic activity for electroless copper deposition. The poly(styrene-methyl methacrylate-acrylic acid) (P(St-MMA-AA)) copolymer colloids were deposited in an orderly manner onto the silicon surface, together with the infiltration of the Au nanoparticles into the interspaces of the colloids. The formed hybrid colloidal crystal subsequently was sintered at approximately 550 degrees C to remove the organic components fully to obtain a macroporous Au framework with three-dimensional ordered porous structure. The pore diameter was around 310 nm and almost monodisperse. It was demonstrated that the macroporous Au materials exhibit catalytic activity and can induce electroless copper deposition. PMID:15450462

Cong, Hailin; Cao, Weixiao

2004-10-15

91

Phase-Field Crystal Modeling of Polycrystalline Materials  

NASA Astrophysics Data System (ADS)

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 promote GB sliding and strain localization underlying hot tearing. The second class of polycrystalline materials investigated are nanocrystalline materials with a grain size less than a few hundred nanometers. Those materials exhibit desirable properties that include high strength and corrosion resistance. In order to understand basic mechanisms that control the thermal and mechanical stability of nanocrystalline materials, we investigate the stress-driven motion of GBs over a complete range of GB bicrystallography, which includes asymmetrical tilt boundaries with non-vanishing misorientation and inclination angles. We show that asymmetrical GBs exhibit coupled motion to a shear stress parallel to the GB plane and identify a wealth of different dislocation mechanisms mediated by glide, climb, and dislocation reactions, which underlie this coupled motion. We also show that asymmetrical GBs exhibit sliding due to the existence of discontinuous transitions between different coupling modes. Importantly, unlike sliding of symmetrical GBs promoted by GB premelting, sliding of asymmetrical GBs can exist at low temperature, thereby providing an important mechanism for the stress-driven evolution of nanocrystalline structures. In addition to the above studies of polycrystalline materials, we also use the PFC method as a theoretical framework for investigating the grain coarsening dynamics of polycrystalline structures in a broad class of systems that form crystal lattices through self-organization or self-assembly, including driven non-equilibrium systems, modulated phases of macromolecular systems such as diblock copolymers, and colloidal crystals. Our studies reveal that grain growth in those systems is governed by an entirely different dissipation mechanism than in polycrystalline materials. While the rate of curvature-driven grain growth in polycrystalline materials is well-known to be limited by interface dissipation, we find that bulk dissipation associated with lattice translation dramatically slows down grain coarsening in self- organized or assembled la

Adland, Ari Joel

92

Diffusion-Driven Crystal Structure Transformation: Synthesis of Heusler Alloy  

E-print Network

Diffusion-Driven Crystal Structure Transformation: Synthesis of Heusler Alloy Fe3Si Nanowires Materials Research Team, KBSI, Daejeon 305-333, Korea ABSTRACT We report fabrication of Heusler alloy Fe3Si transformation, magnetic materials, Heusler alloy M etal silicide nanowires (NWs) can have diverse metal

Kim, Bongsoo

93

Liquid Crystal Colloids: A Novel Composite Material Based on Liquid Crystals  

NASA Astrophysics Data System (ADS)

Liquid crystal colloids are composite materials made up of colloidal particles and liquid crystalline host fluids. After introducing various specific properties of liquid crystal collloids that are absent in conventional colloidal systems, we review our studies, based mainly on computer simulations using Landau-de Gennes theory, to elicudate those properties of liquid crystal colloids. We first present our attempts to investigate the orientational profiles and defect structures of a nematic liquid crystal around one colloidal particle. We successfully reproduce two configurations observed experimentally when strong homeotropic anchoring is imposed at the particle surface; one is a configuration with a hedgehog defect, and in the other, the particle is encircled by a ring defect referred to as a Saturn ring. Next we focus on the interaction between particles mediated by the elastic distortions of the host nematic liquid crystal. We calculate the interaction between particles carrying a hedgehog, and that between particles connected by a birefringent region called a bubble-gum. The properties of those interactions obtained numerically have been recently verified experimentally in a quantitative manner. We also review some of the important and attractive features of liquid crystal colloids not mentioned in the main part of the present paper.

Fukuda, Jun-ichi

2009-04-01

94

Composite structural materials  

NASA Technical Reports Server (NTRS)

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.

Loewy, Robert G.; Wiberley, Stephen E.

1987-01-01

95

Structural, optical and electrical characteristics of a new NLO crystal  

NASA Astrophysics Data System (ADS)

A new nonlinear optical (NLO) organic crystal 1-[4-({(E)-[4-(methylsulfanyl)phenyl]methylidene}amino)phenyl]ethanone (MMP) has been grown by slow evaporation technique at ambient temperature. The crystal structure of MMP was determined by single crystal X-ray diffraction. MMP crystallizes in non-centrosymmetric monoclinic system with space group P21. The FT-IR spectrum recorded for new crystal confirmed the presence of various functional groups in the material. MMP was found to be thermally stable up to 300 °C. The grown crystal was optically transparent in the wavelength range of 400-1100 nm. The second harmonic generation (SHG) efficiency of the crystal was measured by the classical powder technique using Nd:YAG laser and was found to be 4.13 times more efficient than reference material, urea. Third order nonlinear parameters were measured by employing the Z-scan technique. The laser damage threshold for MMP crystal was determined to be 4.26 GW/cm2. The Brewster angle technique was employed to measure the refractive index of the crystal and the values for green and red wavelengths were found to be 1.35 and 1.33, respectively. The dielectric and electrical measurements were carried out to study the different polarization mechanisms and conductivity of the crystal.

D'silva, E. D.; Krishna Podagatlapalli, G.; Venugopal Rao, S.; Dharmaprakash, S. M.

2012-09-01

96

Crystal structure analysis of intermetallic compounds  

NASA Technical Reports Server (NTRS)

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.

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

1968-01-01

97

Laser fabrication and crystallization of nano materials  

NASA Astrophysics Data System (ADS)

We have prepared nanoparticles of five organic dye molecules by laser ablation of their microcrystals in poor solvents using the third harmonics of nanosecond Nd 3+:YAG laser as an excitation light source. Their colloidal solutions were stable for longer than 1 week without any surfactants. The mean size was almost common to all the dyes (about 50 nm) and its distribution was narrow, which was confirmed by SEM observation. By applying electrophoretic deposition, the homogeneous thin film of quinacridone nanoparticles was fabricated on an indium-tin-oxide electrode. It was demonstrated that the films with different grain size and crystalline phase can be fabricated arbitrarily by using different nanoparticles. Laser ablation is also useful for crystallization of organic molecules, which was demonstrated for a representative organic nonlinear optical material.

Sugiyama, Teruki; Asahi, Tsuyoshi; Yuyama, Kenichi; Takeuchi, Hiroki; Jeon, Hyeon-Gu; Hosokawa, Yoichiroh; Masuhara, Hiroshi

2008-02-01

98

Mechanics of Materials and Structures  

E-print Network

by tensegrity structures [Calladine 1978; Guest 2011], which typically rely on prestress in order to be ableJournal of Mechanics of Materials and Structures A ZERO-STIFFNESS ELASTIC SHELL STRUCTURE Simon D publishers #12;JOURNAL OF MECHANICS OF MATERIALS AND STRUCTURES Vol. 6, No. 1-4, 2011 msp A ZERO

Pellegrino, Sergio

99

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

SciTech Connect

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.

Sankari, R. Siva, E-mail: sivasankari.sh@act.edu.in [Department of Physics, Agni College of Technology, Thalambur, Chennai-603103 (India); Perumal, Rajesh Narayana [Department of Physics, SSN College of Engineering, Kalavakkam, Chennai-603110 (India)

2014-04-24

100

Crystal and Electronic Structure of Copper Sulfides  

NASA Astrophysics Data System (ADS)

Because of the complexity of the crystal structure of Cu2-xS, no electronic band structure studies have been performed in the past. These materials have S atoms on a (hcp) or at high-temperature (fcc) close packed lattice but the Cu atoms occupy various low-symmetry Wyckoff sites of which only the statistical distribution is known from X-ray diffraction experiments. Here, we constructed supercell models for the cubic and hexagonal phases with the Cu positions determined by a weighted random number generator. The electronic structure of both these models and the monoclinic structure are studied using the full-potential linearized muffin-tin orbital method in the local density approximation (LDA). Both LDA and GW quasiparticle calculations give a zero band gap for the latter. The supercell models gave small band gaps of order 0.1--0.2 eV. Adding a Cu-s shift as suggested by the antifluorite structure GW calculation and an analysis in terms of atomic orbitals, increases the gap to about 0.5 eV.

Lukashev, Pavel; Lambrecht, Walter R. L.

2007-03-01

101

Isotropic behavior of an anisotropic material: single crystal silicon  

NASA Astrophysics Data System (ADS)

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 components and will provide subsecond thermal equilibrium and sub-micron creep.

McCarter, Douglas R.; Paquin, Roger A.

2013-09-01

102

Crystal structure from one-electron theory  

Microsoft Academic Search

We have studied the crystal structures of all the 3d, 4d, and 5d transition metals at zero pressure and temperature by means of the linear muffin-tin orbital method and Andersen's force theorem. We find that, although the structural energy differences seem to be overestimated by the theory, the predicted crystal structures are in accord with experiment in all cases except

Hans L. Skriver

1985-01-01

103

Librarians, crystal structures and drug design.  

PubMed

There are now 355,000 published crystal structures of organic and metal-organic compounds, all of which have been acquired, validated, chemically annotated and organised for searching in the Cambridge Structural Database (CSD). The CSD is used in rational drug design and is beginning to answer important questions relevant to the formulation of pharmaceutical active ingredients. The value and credibility of this research are ultimately dependent on the accuracy and completeness of the underlying crystal-structure data. PMID:16228017

Allen, Frank H; Taylor, Robin

2005-11-01

104

Method of making macrocrystalline or single crystal semiconductor material  

NASA Technical Reports Server (NTRS)

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.

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

1986-01-01

105

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

Microsoft Academic Search

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

A. Abdul-Aziz; V. Nagpal

1993-01-01

106

Structural colored gels for tunable soft photonic crystals.  

PubMed

A periodically ordered interconnecting porous structure can be embodied in chemical gels by using closest-packed colloidal crystals as templates. The interconnecting porosity not only provides a quick response but also endows the porous gels with structural color arising from coherent Bragg optical diffraction. The structural colors revealed by porous gels can be regulated by several techniques, and thus, it is feasible to obtain desirable, smart, soft materials. A well-known thermosensitive monomer, N-isopropylacrylamide (NIPA), and other minor monomers were used to fabricate various structural colored gels. The selection of minor monomers depended on the targeted properties. This review focuses on the synthesis of templates, structural colored porous gels, and the applications of structural colored gel as smart soft materials for tunable photonic crystals. PMID:19306332

Harun-Ur-Rashid, Mohammad; Seki, Takahiro; Takeoka, Yukikazu

2009-01-01

107

Smart materials and structures  

NASA Technical Reports Server (NTRS)

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.

Rogowski, Robert S.; Heyman, Joseph S.

1993-01-01

108

Liquid crystal materials for matrix displays  

NASA Astrophysics Data System (ADS)

Liquid crystal (LC) and display cell materials were studied. Thermal degradation of ester LCs was accelerated by soft glass surfaces, which increase hydrolysis type reactions. Pyrex, quartz, and coatings such as SiO2, Si3N4, indium tin oxide (ITO), and polyvinyl alcohol (PVA) on soft glass gave less thermal degradation at 100 C than uncoated float glass or drawn glass. Hermetically sealed cells were necessary for long term thermal stability of ester LCs. Long term LC stability was observed at 100 C in sealed cells with ITO/PVA coatings on float glass. However, the epoxy type sealants previously used introduced harmful conductivity impurities into the LCs at elevated temeratures. These caused very limited dc lifetime, even at only 55 C and in the presence of redox dopants. An ultraviolet cured optical cement was found to be a much better sealant; at 100 C it introduced two orders of magnitude fewer conductive impurities into ester LCs and caused less surface alignment changes than epoxy sealants. Studies on new ester LC mixtures with relatively low viscosity showed excellent dc-DS characteristics.

Margerum, J. D.; Lackner, A. M.

1982-04-01

109

The Twisted Nematic Effect: Liquid Crystal Displays and Liquid Crystal Materials  

Microsoft Academic Search

The rapid progress of the young liquid crystal display (LCD) technology is due to the synergisms resulting from combining research on electro-optical effects, liquid crystal materials and display technology. The design and production of liquid crystal molecules with specific physical properties and their application in displays based on the twisted nematic effect has led within only seventeen years from simple

M. Schadt

1988-01-01

110

crystal: growth, crystal structure perfection, piezoelectric, and acoustic properties  

NASA Astrophysics Data System (ADS)

A five-component crystal of lanthanum-gallium silicate group La3Ga5.3Ta0.5Al0.2O14 (LGTA) was grown by the Czochralski method. The LGTA crystal possesses unique thermal properties and substitution of Al for Ga in the unit cell leads to a substantial increase of electrical resistance at high temperatures. The unit cell parameters of LGTA were determined by powder diffraction. X-ray topography was used to study the crystal structure perfection: the growth banding normal to the growth axis were visualized. The independent piezoelectric constants d 11 and d 14 were measured by X-ray diffraction in the Bragg and Laue geometries. Excitation and propagation of surface acoustic waves were studied by the double-crystal X-ray diffraction at the BESSY II synchrotron radiation source. The analysis of the diffraction spectra of acoustically modulated crystals permitted the determination of the velocity of acoustic wave propagation and the power flow angles in different acoustic cuts of the LGTA crystal.

Roshchupkin, Dmitry; Ortega, Luc; Plotitcyna, Olga; Irzhak, Dmitry; Emelin, Evgenii; Fahrtdinov, Rashid; Alenkov, Vladimir; Buzanov, Oleg

2014-09-01

111

Photonic-crystal fibre: Mapping the structure  

NASA Astrophysics Data System (ADS)

The demonstration of real-time and non-destructive Doppler-assisted tomography of the internal structure of photonic-crystal fibres could aid the fabrication of high-quality fibres with enhanced performance.

Markos, Christos

2015-01-01

112

The American Mineralogist Crystal Structure Database is a compilation of every crystal structure potentially of  

E-print Network

and symmetry, and a list of elements in the structure. This element list contains the atomic coordinates, siteABSTRACT The American Mineralogist Crystal Structure Database is a compilation of every crystal structure potentially of mineralogic or geologic interest. The database, seen as an outreach service

Downs, Robert T.

113

Crystal structure of trismorpholino phosphiniminocyclotrithiazene  

Microsoft Academic Search

The title compound (OC4H8N)3P=N–S3N3 crystallizes in a monoclinic crystal system with unit cell parameters a = 8.9996(3), b = 17.2895(7), and c = 12.3648(9) Å, ß = 90.63(5)°, Z = 4, and space group P21\\/n. Strikingly the exocylic S1–N4 bond length is 1.545(3) ÅR and is accompanied by the largest angle at P–N4–S1 as 131.2(2)°. The tricoordinated sulfur atom of

J. Srinivas; G. Sreenivasa Murthy; U. Swarnalatha; M. N. Sudheendra Rao

2001-01-01

114

Structures of cyano-biphenyl liquid crystals  

NASA Technical Reports Server (NTRS)

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.

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

1989-01-01

115

Large space structures - Structural concepts and materials  

NASA Technical Reports Server (NTRS)

Large space structures will be a key element of future space activities. They will include spacecraft such as the planned Space Station and large antenna/reflector structures for communications and observations. These large structures will exceed 100 m in length or 30 m in diameter. This paper provides an overview of research in the space construction of large structures including erectable and deployable concepts. Also, an approach to automated, on-orbit construction is presented. Materials research for space applications focuses on high stiffness, low expansion composite materials that provide adequate durability in the space environment. The status of these materials research activities is discussed.

Blankenship, Charles P.; Hayduk, Robert J.

1988-01-01

116

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

NASA Technical Reports Server (NTRS)

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.

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

1993-01-01

117

Structure Determination of Novel Polydiacetylene Materials.  

NASA Astrophysics Data System (ADS)

The major objective of this work has been to synthesize and characterize some novel diacetylene polymers. Monomers of the general type HC(TBOND)C-(CH(,2))(,n)-C(TBOND)CH were oxidatively coupled (Glaser coupling) to synthesize polymers of the form ( (CH(,2))(,n)-C(TBOND)C-C(TBOND)C )(,x). These polymers (n = 5, 6, 8), termed macromonomers, were subsequently exposed to CO('60)-(gamma) radiation to effect the diacetylene polymerization. The resulting materials, called crosspolymerized macromonomers, were composed of regular two-dimensional networks of polydiacetylene and hydrocarbon chains. Crystal structures of macromonomers before and after crosspolymerization were determined essentially by electron diffraction analysis, with supporting information from x-ray fiber diffraction. A detailed investigation of the crosspolymerization reaction was made by C-13 NMR in solid state. A very special type of diacetylene monomer was synthesized by dimerizing 1,11-dodecadiyne through a controlled oxidative coupling. Preliminary characterization of these dimers was accomplished by using GPC, DSC and electron diffraction. Macroscopic single crystals of polymerized dimer were obtained by radiation ((gamma)-radiation) induced polymerization and simultaneous crystallization from solution. X -ray diffraction analysis was employed for the crystal structure determination of this material. The structure was found to be composed of sheets of alternating polydiacetylene and polyacetylene chains. The nearest neighbor distance between a polydiacetylene and a polyacetylene chain was approximately 4(ANGSTROM). The electrical conductivity of this undoped material was measured and found to be reasonably high ((TURN)10('-2) (OMEGA)('-1)cm('-1)). A (pi)-electron band structure calculation indicated that such high conductivity resulted because of significant interchain interaction within the unit cell. A detailed investigation of the consequences of anharmonic interaction on diffraction intensities has been made. Anharmonicity in certain cases may lead to unexpected nonsystematic extinctions in the diffraction pattern. Anisotropy in anharmonicity may also cause unusual variations in the intensity distribution in some specific zones of reciprocal space. Crystal structure determination in such cases becomes impossible unless appropriate corrections are applied to the observed data. A general procedure for application of the necessary corrections had been outlined, along with some examples. A unified interpretation of various line broadenings (paracrystallinic, lattice strain, etc.) has been given in terms of higher order vibrations within a crystal. The explicit temperature dependence of the line widths, as derived from this treatment, was found to be in good accord with experimental results.

Thakur, Mrinal Kanti

118

Microscopic characterization of defect structure in RDX crystals.  

PubMed

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 ?m 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. PMID:24117989

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

2013-12-01

119

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

NASA Astrophysics Data System (ADS)

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 self-assembled procedures of making composite crystals at micron scale are very promising, because the fabrication will only relies on solvent, additives, or combination of them without using sophisticated crystallizers.

Luo, Tzy-Jiun Mark

120

Liquid crystal light valve structures  

NASA Technical Reports Server (NTRS)

An improved photosensor film and liquid crystal light valves embodying said film is provided. The photosensor film and liquid crystal light valve is characterized by a significant lower image retention time while maintaining acceptable photosensitivity. The photosensor film is produced by sputter depositing CdS onto an ITO substrate in an atmosphere of argon/H2S gas while maintaining the substrate at a temperature in the range of about 130 C to about 200 C and while introducing nitrogen gas into the system to the extent of not more than about 1% of plasma mixture. Following sputter deposition of the CdS, the film is annealed in an inert gas at temperatures ranging from about 300 C to about 425 C.

Koda, N. J. (inventor)

1985-01-01

121

High-temperature crystal structure of pyroxmangite  

Microsoft Academic Search

AssrRAcr High-temperature crystal-structure analysis of MnSiO, pyroxmangite indicates that ex- pansion of the structure takes place by expansion of the M cation

122

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

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. PMID:15761853

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

2005-06-01

123

LTA structures and materials technology  

NASA Technical Reports Server (NTRS)

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.

Mayer, N. J.

1975-01-01

124

Method and apparatus for nucleating the crystallization of undercooled materials  

DOEpatents

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.

Benson, David K. (Golden, CO); Barret, Peter F. (Peterbourgh, CA)

1989-01-01

125

Crystal Structure of A-amylose: a Revisit from Synchrotron Microdiffraction Analysis of Single Crystals  

E-print Network

1 Crystal Structure of A-amylose: a Revisit from Synchrotron Microdiffraction Analysis of Single;2 Abstract The three-dimensional structure of A-amylose crystals, as a model of the crystal domains of A-sized single crystals. The resulting datasets allowed a determination of the structure with conventional X

Paris-Sud XI, Université de

126

Large space structures - Structural concepts and materials  

NASA Technical Reports Server (NTRS)

Large space structures will be a key element of the future space activities. They will include spacecraft such as the planned Space Station and large antenna/reflector structures for communications and observations. These large structures will exceed 100 m in length or 30 m in diameter. Concepts for construction of these spacecraft on orbit and their materials of construction provide some unique research challenges. This paper will provide an overview of the research in space construction of large structures including erectable and deployable concepts. Also, an approach to automated, on-orbit construction will be presented. Materials research for space applications focuses on high stiffness, low expansion composite materials that provide adequate durability in the space environment. The status of these materials research activities will be discussed.

Blankenship, Charles P.; Hayduk, Robert J.

1987-01-01

127

Polymerized lyotropic liquid crystals as contact lens materials  

NASA Astrophysics Data System (ADS)

When an aqueous solution of a hydrophilic monomer such as 2-hydroxyethylmetharylate (HEMA) is mixed with a surfactant at the correct proportions, the components self-assemble into a lytropic liquid crystal comprising a highly ordered periodic microstructure, and polymerization of the monomer and removal of the surfactant results in a macroporous hydrogel of potential importance as a material for contact lenses and other prostheses. The two most important properties of these structured polymers as contact lens materials are: (1) unlike simple hydrogels which have irregular pores with a highly polydispersed size distribution, these new materials have an extremely well-characterized-in fact, triply periodic-network of pores of identical size, which can be preselected so as to allow for the transport of proteins, mucins, and other components of the pre-ocular tear film; and (2) this pore size can be selected independently of the polymer concentration and crosslink density, unlike simple hydrogels where large pores can only be obtained by reducing the crosslink density and along with it the shear modulus. The pore diameter can be selected in the range 20-400 Å and possibly higher. A wide variety of surfactant systems that have been shown to yield materials of this degree of precision and versatility is reviewed.

Anderson, David M.; Ström, Pelle

1991-08-01

128

Confined Crystals of the Smallest Phase-Change Material  

PubMed Central

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

2013-01-01

129

Crystal structures of sialyltransferase from Photobacterium damselae.  

PubMed

Sialyltransferase structures fall into either GT-A or GT-B glycosyltransferase fold. Some sialyltransferases from the Photobacterium genus have been shown to contain an additional N-terminal immunoglobulin (Ig)-like domain. Photobacterium damselae ?2-6-sialyltransferase has been used efficiently in enzymatic and chemoenzymatic synthesis of ?2-6-linked sialosides. Here we report three crystal structures of this enzyme. Two structures with and without a donor substrate analog CMP-3F(a)Neu5Ac contain an immunoglobulin (Ig)-like domain and adopt the GT-B sialyltransferase fold. The binary structure reveals a non-productive pre-Michaelis complex, which are caused by crystal lattice contacts that prevent the large conformational changes. The third structure lacks the Ig-domain. Comparison of the three structures reveals small inherent flexibility between the two Rossmann-like domains of the GT-B fold. PMID:25451227

Huynh, Nhung; Li, Yanhong; Yu, Hai; Huang, Shengshu; Lau, Kam; Chen, Xi; Fisher, Andrew J

2014-12-20

130

Photonic crystal structures with tunable structure color as colorimetric sensors.  

PubMed

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

Wang, Hui; Zhang, Ke-Qin

2013-01-01

131

Photonic Crystal Structures with Tunable Structure Color as Colorimetric Sensors  

PubMed Central

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

Wang, Hui; Zhang, Ke-Qin

2013-01-01

132

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

PubMed

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. PMID:25168233

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

2015-01-25

133

Growth and characterization of organic material 4-dimethylaminobenzaldehyde single crystal  

NASA Astrophysics Data System (ADS)

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.

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

2015-01-01

134

Crystal structure and chirality of natural floridoside.  

PubMed

The crystal structure and absolute configuration of natural floridoside (2-O-alpha-D-galactopyranosylglycerol) were determined by single-crystal X-ray diffraction analysis. The space group is orthorhombic P2(1)2(1)2(1) with Z=4, a=4.885(1), b=9.734(1), c=23.886(2) A at 296 +/- 2 K. The structure was solved by a direct method and refined to R=0.0351 from 1914 reflections of Cu Kalpha radiation. PMID:14572727

Simon-Colin, Christelle; Michaud, François; Léger, Jean-Michel; Deslandes, Eric

2003-10-31

135

Metallic glasses as structural materials  

Microsoft Academic Search

The potential of metallic glasses as structural materials is assessed. A wide-ranging comparison with conventional engineering materials shows metallic glasses to be restricted to niche applications, but with outstanding properties awaiting wider application, for example in micro electro-mechanical systems devices.

M. F. Ashby; A. L. Greer

2006-01-01

136

Automated protein crystal structure determination using elves  

PubMed Central

Efficient determination of protein crystal structures requires automated x-ray data analysis. Here, we describe the expert system elves and its use to determine automatically the structure of a 12-kDa protein. Multiwavelength anomalous diffraction analysis of a selenomethionyl derivative was used to image the Asn-16-Ala variant of the GCN4 leucine zipper. In contrast to the parallel, dimeric coiled coil formed by the WT sequence, the mutant unexpectedly formed an antiparallel trimer. This structural switch reveals how avoidance of core cavities at a single site can select the native fold of a protein. All structure calculations, including indexing, data processing, locating heavy atoms, phasing by multiwavelength anomalous diffraction, model building, and refinement, were completed without human intervention. The results demonstrate the feasibility of automated methods for determining high-resolution, x-ray crystal structures of proteins. PMID:14752198

Holton, James; Alber, Tom

2004-01-01

137

Synthesis, crystal growth, structural, thermal, optical and mechanical properties of solution grown 4-methylpyridinium 4-hydroxybenzoate single crystal  

NASA Astrophysics Data System (ADS)

Organic nonlinear optical material, 4-methylpyridinium 4-hydroxybenzoate (4MPHB) was synthesized and single crystal was grown by slow evaporation solution growth method. Single crystal and powder X-ray diffraction analyses confirm the structure and crystalline perfection of 4MPHB crystal. Infrared, Raman and NMR spectroscopy techniques were used to elucidate the functional groups present in the compound. TG-DTA analysis was carried out in nitrogen atmosphere to study the decomposition stages, endothermic and exothermic reactions. UV-visible and Photoluminescence spectra were recorded for the grown crystal to estimate the transmittance and band gap energy respectively. Linear refractive index, birefringence, and SHG efficiency of the grown crystal were studied. Laser induced surface damage threshold and mechanical properties of grown crystal were studied to assess the suitability of the grown crystals for device applications.

Sudhahar, S.; Krishna Kumar, M.; Sornamurthy, B. M.; Mohan Kumar, R.

2014-01-01

138

Requirements for structure determination of aperiodic crystals  

SciTech Connect

Using computer simulation, we compared the Patterson functions of one-dimensional (1D) randomly packed and quasiperiodic Fibonacci lattices with or without disorder, and a 2D Penrose lattice and random packing of pentagons (icosahedral glass model). Based on these comparisons, we derived some empirical guidelines for distinguishing ideal quasicrystals from aperiodic crystals with disorder using diffraction data. In contrast to periodic crystals, it is essential to include the background to obtain correct Patterson functions of the average structure since the background contains unresolved peaks. In particular, a Bragg peak scattering measurement {ital cannot}, in general, determine the structure of aperiodic crystals. Instead, a diffuse scattering measurement is required, which determines the absolute value of the diffraction background, in addition to the Bragg peaks. We further estimate that, dependent upon the disorder present, it is necessary to include up to 75% of the total diffracted intensity in any analysis.

Li, X.; Stern, E.A.; Ma, Y. (Department of Physics, FM-15, University of Washington, Seattle, Washington 98195 (US))

1991-01-15

139

Reliability of structural brittle materials  

NASA Technical Reports Server (NTRS)

Traditionally, the use of brittle materials has been avoided in demanding structural applications because of their unreliability. They have been used however, due to other desirable properties, in nonstructural applications or where the mechanical load is minimal. The most common method utilized today for the design approach of brittle materials is the probabilistic, which takes into consideration the flaw and stress distribution within the brittle material. It does not take into consideration the fracture mechanics effect of strength degradation while aging under a mechanical load. This project will combine the two methods, probabilistic and fracture mechanics, into a more reliable design method for brittle materials.

Hall, W. B.

1985-01-01

140

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

SciTech Connect

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.

Thirumurugan, R., E-mail: singlecrystalxrd@gmail.com; Anitha, K., E-mail: singlecrystalxrd@gmail.com [School of Physics, Madurai Kamaraj University, Madurai-625021 (India)

2014-04-24

141

Shear induced structures in crystallizing cocoa butter  

NASA Astrophysics Data System (ADS)

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.

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

2004-03-01

142

Crystal Structure of Tetraphenyltin(1~) (a Redetermination)  

Microsoft Academic Search

The crystal structure of tetraphenyltin(1v) has been redetermined at 295(1) K, full-matrix least-squares refinement yielding a residual of 0.031 for 557 independent 'observed' reflections. The tin-phenyl carbon distance is 2.143(5) A, with the angles subtended at the tin atom being 108.9(2) and 110.5(2)\\

Lutz M. Engelhardt; Wing-Por Leung; Colin L. Raston; Allan H. White; W. A. Nedlands

143

Hammerhead Ribozyme Crystal Structures and Catalysis  

E-print Network

are comparatively large and complex catalytic RNAs, the identification of the hammerhead ribozyme offered hopeCHAPTER 4 Hammerhead Ribozyme Crystal Structures and Catalysis WILLIAM SCOTT Center in fact those of hammerhead ribozymes, but they seemed to create more questions than compelling

Scott, William

144

Crystal structure of a plectonemic RNA supercoil  

SciTech Connect

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.

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

2012-12-14

145

Crystal-structure calculations with distorted ions  

NASA Astrophysics Data System (ADS)

We present the polarization-included electron-gas (PEG) model for crystal structures, which is similar to the modified-electron-gas (MEG) model for crystal structures, but in which the anions can distort from spherical symmetry. This nonspherical distortion is important when the anions occupy low-symmetry positions. For SiO2 quartz, SiO2 cristobalite, BeF2 quartz, and the zeolite sodalite, which have open crystal structures, the structures and energies calculated with the PEG model are in much better agreement with experiment than those calculated with the MEG model. The improved structural results are due mainly to smaller and more accurate cation-anion-cation bond angles. For SiO2 stishovite, TiO2 rutile, and Mg2SiO4 spinel, which have more closely packed crystal structures, the structures are modeled well with both the PEG and MEG models, but the energies are more accurately calculated with the PEG model. The improved results for the energies are due to the stronger bonds formed when charge density moves into the bonding regions. Electron-distribution plots are in good agreement with those from accurate band-structure calculations for the cristobalite and stishovite phases of silica. The electron-distribution plots show that the nonspherical distortions increase from BeF2 to TiO2 to SiO2, demonstrating that the extent of covalent bonding increases from BeF2 to TiO2 to SiO2, in agreement with electronegativity differences. We find that covalent effects are not as important in MgSiO3 perovskite as they are in the silica polymorphs quartz, cristobalite and stishovite, and Mg2SiO4 spinel.

Lacks, Daniel J.; Gordon, Roy G.

1993-08-01

146

Crystal Structure of Human Enterovirus 71  

SciTech Connect

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.

Plevka, Pavel; Perera, Rushika; Cardosa, Jane; Kuhn, Richard J.; Rossmann, Michael G. (Purdue); (Sentinext)

2013-04-08

147

Crystal structure of human enterovirus 71.  

PubMed

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. PMID:22383808

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

2012-06-01

148

Crystal structures of dibromochloromethane and bromodichloromethane  

Microsoft Academic Search

The crystal structures of CHB2Cl and CHBrCl2 have been investigated using neutron powder profile techniques. These structures were found to be similar to that of CHBr3 in its lowest temperature triclinic phase. Whereas CHBr3 has three phases, both CHBr2Cl and CHBrCl2 have only one. The two CHBr3 phases which are absent in these compounds require the molecules to have threefold

B. H. Torrie; O. S. Binbrek; I. P. Swainson; B. M. Powell

1999-01-01

149

Crystal structures of dibromochloromethane and bromodichloromethane  

Microsoft Academic Search

The crystal structures of CHB2C1 and CHBrC12 have been investigated using neutron powder profile techniques. These structures were found to be similar to that of CHBr3 in its lowest temperature triclinic phase. Whereas CHBr3 has three phases, both CHBr2C1 and CHBrC12 have only one. The two CHBr3 phases which are absent in these compounds require the molecules to have threefold

B. H. TORRIE; O. S. BINBREK; I. P. SWAINSON; B. M. POWELL

1999-01-01

150

Quench crystallization of linear polyethylene: Crystallization kinetics, morphology and structure investigation  

NASA Astrophysics Data System (ADS)

The behavior of semi-crystalline polymers at large supercoolings has always been of great interest in the industry and academia alike. It is well known that the resulting crystal morphology and microstructure are strongly dependent on supercooling or quench depth, and ultimately control a variety of physical, mechanical, chemical and optical properties. One of the main goals of the current research was to extend the crystallization range of linear polyethylene beyond currently accessible supercoolings. The current study reports the development of a simple yet effective "depolarized reflection light microscopy" technique that allows quench-crystallization at unprecedented onset crystallization temperatures well below 90°C, but more importantly allows concurrent spherulitic and bulk growth rates to be measured for kinetic analyses. Application of this technique to linear polyethylene, which is perhaps the fastest crystallizing polymer, generated new insights into the morphology, microstructure, crystallization kinetics, and reorganization-thickening processes prior to the melting of the crystals formed under deep quench conditions. The predominant morphology was found to vary substantially with the crystallization temperature from fully developed and impinged spherulites in isothermal conditions to a very high density of small isolated, un-impinged spherulites in deep quench. At the lowest temperatures the micrographs revealed sizeable areas of amorphous material, consistent with the low degree of crystallinity (˜35%) measured by X-ray diffraction. Predominant surface nucleation gave rise to hemispheres or "half-spherulites" on both surfaces in contact with dissimilar substrates. The quenched samples exhibited crystallite orientation effects; in particular the growth of the b axis direction of the unit cell was approximately perpendicular to the film surface. A quantitative analysis of the Herman's orientation factor revealed that the degree of orientation was fairly moderate and therefore had no major influence on the growth rate of the crystals. Crystallization kinetics measurements of bulk and spherulitic growth rates demonstrated for the first time, the (elusive) characteristic maximum and the crossover to the diffusion-controlled side of the growth rate-temperature dependence. The growth rates at temperatures below the maximum conform to a single linear fit characteristic of regime III which suggests conformity with the mechanism of the regime theory of secondary nucleation. However the stability and nature of the fold surface of the quenched crystals that are capable of further crystallization was substantially altered. Combined DSC, transmitted light intensity method, and temperature-resolved X-ray scattering methods were used to investigate the structural reorganization processes that take place prior to melting. Finally the mechanism of the recrystallization-lamellar thickening of quenched crystals was proposed.

Patki, Rahul P.

151

Crystal Structure of Cesium-V  

NASA Astrophysics Data System (ADS)

The crystal structure of the high-pressure phase cesium-V was investigated using monochromatic synchrotron x-ray diffraction. Full profile refinements of powder diffraction data resulted in a solution with space group Cmca and 16 atoms in the orthorhombic unit cell. The Cs-V structure can be viewed as a distorted fcc structure. Atoms occupy two different Wyckoff positions with 10-fold and 11-fold coordination, respectively. This new structure type is considered a possible candidate for high-pressure phases of other elemental metals.

Schwarz, U.; Takemura, K.; Hanfland, M.; Syassen, K.

1998-09-01

152

Integrable structure of modified melting crystal model  

E-print Network

Our previous work on a hidden integrable structure of the melting crystal model (the U(1) Nekrasov function) is extended to a modified crystal model. As in the previous case, "shift symmetries" of a quantum torus algebra plays a central role. With the aid of these algebraic relations, the partition function of the modified model is shown to be a tau function of the 2D Toda hierarchy. We conjecture that this tau function belongs to a class of solutions (the so called Toeplitz reduction) related to the Ablowitz-Ladik hierarchy.

Kanehisa Takasaki

2012-08-22

153

The crystal structure of nickel arsenide  

Microsoft Academic Search

The crystal structure has been redetermined using X-ray diffraction data collected from a triply twinned crystal, a=10.8568(8), b=6.2682(5), c=5.0340(7)AA, Cmc21 grown using I2 as the vapour transport agent. The weak orthorhombic superlattice originally observed by convergent-beam electron diffraction, corresponding to the freezing in of a q=1\\/3(1120) Sigma 6 sub-cell phonon mode, is confirmed, and magnitudes of the atomic displacements from

J. G. Thompson; A. D. Rae; R. L. Withers; T. R. Welberry; A. C. Willis

1988-01-01

154

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

SciTech Connect

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 parameters. Finally, we provide a model that explains the incorporation of the membrane protein from solution into the lipid phase via a portal lamellar phase.

Wallace, E.; Dranow, D.; Laible, P. D.; Christensen, J.; Nollert, P. (Biosciences Division); (Emerald BioStructures)

2011-01-01

155

Crystal structure of low-symmetry rondorfite  

SciTech Connect

The crystal structure of an aluminum-rich variety of the mineral rondorfite with the composition Ca{sub 16}[Mg{sub 2}(Si{sub 7}Al)(O{sub 31}OH)]Cl{sub 4} from the skarns of the Verkhne-Chegemskoe plateau (the Kabardino-Balkarian Republic, the Northern Caucasus Region, Russia) was solved in the triclinic space group with the unit-cell parameters a = 15.100(2) Angstrom-Sign , b = 15.110(2) Angstrom-Sign , c = 15.092(2) Angstrom-Sign , {alpha} = 90.06(1) Degree-Sign , {beta} = 90.01(1) Degree-Sign , {gamma} = 89.93(1) Degree-Sign , Z = 4, sp. gr. P1. The structural model consisting of 248 independent atoms was determined by the phase-correction method and refined to R = 3.8% with anisotropic displacement parameters based on all 7156 independent reflections with 7156 F > 3{sigma}(F). The crystal structure is based on pentamers consisting of four Si tetrahedra linked by the central Mg tetrahedron. The structure can formally be refined in the cubic space group (a = 15.105 Angstrom-Sign , sp. gr. Fd 3 bar , seven independent positions) with anisotropic displacement parameters to R = 2.74% based on 579 reflections with F > 3{sigma}(F) without accounting for more than 1000 observed reflections, which are inconsistent with the cubic symmetry of the crystal structure.

Rastsvetaeva, R. K., E-mail: rast@ns.crys.ras.ru [Russian Academy of Sciences, Shubnikov Institute of Crystallography (Russian Federation); Zadov, A. E. [NPO Neokhim (Russian Federation); Chukanov, N. V. [Russian Academy of Sciences, Institute of Problems of Chemical Physics (Russian Federation)

2008-03-15

156

Crystal structure of low-symmetry rondorfite  

SciTech Connect

The crystal structure of an aluminum-rich variety of the mineral rondorfite with the composition Ca{sub 16}[Mg{sub 2}(Si{sub 7}Al)(O{sub 31}OH)]Cl{sub 4} from the skarns of the Verkhne-Chegemskoe plateau (the Kabardino-Balkarian Republic, the Northern Caucasus Region, Russia) was solved in the triclinic space group with the unit-cell parameters a = 15.100(2) A, b = 15.110(2) A, c = 15.092(2) A, {alpha} = 90.06(1) deg., {beta} = 90.01(1) deg., {gamma} = 89.93(1) deg., Z = 4, sp. gr. P1. The structural model consisting of 248 independent atoms was determined by the phase-correction method and refined to R = 3.8% with anisotropic displacement parameters based on all 7156 independent reflections with 7156 F > 3{sigma}(F). The crystal structure is based on pentamers consisting of four Si tetrahedra linked by the central Mg tetrahedron. The structure can formally be refined in the cubic space group (a = 15.105 A, sp. gr. Fd-bar 3, seven independent positions) with anisotropic displacement parameters to R = 2.74% based on 579 reflections with F > 3{sigma}(F) without accounting for more than 1000 observed reflections, which are inconsistent with the cubic symmetry of the crystal structure.

Rastsvetaeva, R. K. [Russian Academy of Sciences, Shubnikov Institute of Crystallography (Russian Federation)], E-mail: rast@ns.crys.ras.ru; Zadov, A. E. [NPO Neokhim (Russian Federation); Chukanov, N. V. [Russian Academy of Sciences, Institute of Problems of Chemical Physics (Russian Federation)

2008-03-15

157

Persistent hydrogen bonding in polymorphic crystal structures.  

PubMed

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

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

2009-02-01

158

Use of Pom Pons To Illustrate Cubic Crystal Structures  

NASA Astrophysics Data System (ADS)

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.

Cady, Susan G.

1997-07-01

159

5.841 Crystal Structure Refinement, Fall 2006  

E-print Network

This course in crystal structure refinement examines the practical aspects of crystal structure determination from data collection strategies to data reduction and basic and advanced refinement problems of organic and ...

Mueller, Peter

160

5.067 Crystal Structure Refinement, Fall 2007  

E-print Network

This course in crystal structure refinement examines the practical aspects of crystal structure determination from data collection strategies to data reduction and basic and advanced refinement problems of organic and ...

Mueller, Peter

161

Manganese oxide minerals: Crystal structures and economic and environmental significance  

PubMed Central

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

Post, Jeffrey E.

1999-01-01

162

Lead pyrovanadate single crystal as a new SRS material  

SciTech Connect

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)

Basiev, Tasoltan T; Voronko, Yu K; Maslov, Vladislav A; Sobol, A A; Shukshin, V E [A M Prokhorov General Physics Institute, Russian Academy of Sciences, Moscow (Russian Federation)

2011-02-28

163

TOPICAL REVIEW: Lyotropic liquid crystal directed synthesis of nanostructured materials  

NASA Astrophysics Data System (ADS)

This review introduces and summarizes lyotropic liquid crystal (LLC) directed syntheses of nanostructured materials consisting of porous nanostructures and zero-dimensional (0-D), one-dimensional (1-D) and two-dimensional (2-D) nanostructures. After a brief introduction to the liquid crystals, the LLCs used to prepare mesoporous materials are discussed; in particular, recent advances in controlling mesostructures are summarized. The LLC templates directing the syntheses of nanoparticles, nanorods, nanowires and nanoplates are also presented. Finally, future development in this field is discussed.

Wang, Cuiqing; Chen, Dairong; Jiao, Xiuling

2009-04-01

164

Crystal structure of riboflavin synthase  

SciTech Connect

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.

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

2010-03-05

165

Extended crystal defects in perovskite related materials  

Microsoft Academic Search

In perovskite related materials grain boundary phenomena exist that differ significantly from bulk properties. In BaTiO3 ceramics these properties have been used to design and fabricate a whole family of devices based on the positive temperature coefficient (PTC) effect, whereas for high-Tc superconductors grain boundary properties have delayed so far applications with large critical currents in the magnet and energy

O. Eibl

1999-01-01

166

Crystal Structure of a Cyclotetraicosaphenylene by Peter Mllera  

E-print Network

Crystal Structure of a Cyclotetraicosaphenylene by Peter Müllera ), Isabel Uso�na ), Volker Henselb-rigid macrocycle is the cyclotetraicosaphenylene 1. Determining the X-ray crystal structure was a challenge which]. Although of great interest, a three-dimensional structure determination ± preferably a single-crystal X

Müller, Peter

167

Structural Evolution of Colloidal Crystals with Increasing Ionic Strength  

E-print Network

Structural Evolution of Colloidal Crystals with Increasing Ionic Strength Michael A. Bevan. In Final Form: June 5, 2004 We have directly observed the structural evolution of colloidal crystals-driven transport that also melted initial single domain crystals to yield polycrystalline and gel structures

Braun, Paul

168

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

ERIC Educational Resources Information Center

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)

Chesick, John P.

1989-01-01

169

Crystal structure of the bacterial conjugation  

E-print Network

. Here we present the 2.0 Ã? resolution X-ray crystal structure of FinO, lacking its flexible N to interact with traJ mRNA to occlude its ribo- some binding site, blocking traJ translation and thereby of the inhibition sys- tem, protects FinP against degradation. It binds to FinP and steri- cally blocks access

Glover, Mark

170

Observations on the crystal structures of lueshite  

NASA Astrophysics Data System (ADS)

Laboratory powder XRD patterns of the perovskite-group mineral lueshite from the type locality (Lueshe, Kivu, DRC) and pure NaNbO3 demonstrate that lueshite does not adopt the same space group ( Pbma; #57) as the synthetic compound. The crystal structures of lueshite (2 samples) from Lueshe, Mont Saint-Hilaire (Quebec, Canada) and Sallanlatvi (Kola, Russia) have been determined by single-crystal CCD X-ray diffraction. These room temperature X-ray data for all single-crystal samples can be satisfactorily refined in the orthorhombic space group Pbnm (#62). Cell dimensions, atomic coordinates of the atoms, bond lengths and octahedron tilt angles are given for four crystals. Conventional neutron diffraction patterns for Lueshe lueshite recorded over the temperature range 11-1,000 K confirm that lueshite does not adopt space group Pbma within these temperatures. Neutron diffraction indicates no phase changes on cooling from room temperature to 11 K. None of these neutron diffraction data give satisfactorily refinements but suggest that this is the space group Pbnm. Time-of-flight neutron diffraction patterns for Lueshe lueshite recorded from room temperature to 700 °C demonstrate phase transitions above 550 °C from Cmcm through P4 /mbm to above 650 °C. Cell dimensions and atomic coordinates of the atoms are given for the three high-temperature phases. The room temperature to 400 °C structures cannot be satisfactorily resolved, and it is suggested that the lueshite at room temperature consists of domains of pinned metastable phases with orthorhombic and/or monoclinic structures. However, the sequence of high-temperature phase transitions observed is similar to those determined for synthetic NaTaO3, suggesting that the equilibrated room temperature structure of lueshite is orthorhombic Pbnm.

Mitchell, Roger H.; Burns, Peter C.; Knight, Kevin S.; Howard, Christopher J.; Chakhmouradian, Anton R.

2014-06-01

171

Crystal Structure of a Phosphorylated Smad2  

Microsoft Academic Search

Ligand-induced phosphorylation of the receptor-regulated Smads (R-Smads) is essential in the receptor Ser\\/Thr kinase-mediated TGF-? signaling. The crystal structure of a phosphorylated Smad2, at 1.8 Å resolution, reveals the formation of a homotrimer mediated by the C-terminal phosphoserine (pSer) residues. The pSer binding surface on the MH2 domain, frequently targeted for inactivation in cancers, is highly conserved among the Co-

Jia-Wei Wu; Min Hu; Jijie Chai; Joan Seoane; Morgan Huse; Carey Li; Daniel J. Rigotti; Saw Kyin; Tom W. Muir; Robert Fairman; Joan Massagué; Yigong Shi

2001-01-01

172

High temperature structural insulating material  

DOEpatents

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.

Chen, Wayne Y. (Munster, IN)

1987-01-01

173

High temperature structural insulating material  

DOEpatents

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.

Chen, W.Y.

1984-07-27

174

Crystal structures of carbonates up to Mbar pressures determined by single crystal synchrotron radiation diffraction  

NASA Astrophysics Data System (ADS)

The recent improvements at synchrotron beamlines, currently allow single crystal diffraction experiments at extreme pressures and temperatures [1,2] on very small single crystal domains. We successfully applied such technique to determine the crystal structure adopted by carbonates at mantle pressures. The knowledge of carbon-bearing phases is in fact fundamental for any quantitative modelling of global carbon cycle. The major technical difficulty arises after first order transitions or decomposition reactions, since original crystal (apx. 10x10x5 ?m3) is transformed in much smaller crystalline domains often with random orientation. The use of 3D reciprocal space visualization software and the improved resolution of new generation flat panel detectors, however, allow both identification and integration of each single crystal domain, with suitable accuracy for ab-initio structure solution, performed with direct and charge-flipping methods and successive structure refinements. The results obtained on carbonates, indicate two major crystal-chemistry trends established at high pressures. The CO32- units, planar and parallel in ambient pressure calcite and dolomite structures, becomes non parallel in calcite- and dolomite-II and III phases, allowing more flexibility in the structures with possibility to accommodate strain arising from different cation sizes (Ca and Mg in particular). Dolomite-III is therefore also observed to be thermodynamically stable at lower mantle pressures and temperatures, differently from dolomite, which undergoes decomposition into pure end-members in upper mantle. At higher pressure, towards Mbar (lowermost mantle and D'' region) in agreement with theoretical calculations [3,4] and other experimental results [5], carbon coordination transform into 4-fold CO4 units, with different polymerisation in the structure depending on carbonate composition. The second important crystal chemistry feature detected is related to Fe2+ in Fe-bearing magnesite, which spontaneously oxidises at HP/HT, forming Fe3+ carbonates, Fe3+ oxides and reduced carbon (diamonds). Single crystal diffraction approach allowed full structure determination of these phases, yielding to the discovery of few unpredicted structures, such as Mg2Fe2C4O13 and Fe13O19, which can be well reproduced in different experiments. Mg2Fe2C4O13 carbonate present truncated chain C4O13 groups, and Fe13O19 oxide, whose stoichiometry is intermediate between magnetite and hematite, is a one-layer structure, with features encountered in superconducting materials. The results fully support the ideas of unexpected complexities in the mineralogy of the lowermost mantle, and single crystal technique, once properly optimized in ad-hoc synchrotron beamlines, is fundamental for extracting accurate structural information, otherwise rarely accessible with other experimental techniques. References: [1] Merlini M., Hanfland M. (2013). Single crystal diffraction at Mbar conditions by synchrotron radiation. High Pressure Research, in press. [2] Dubrovinsky et al., (2010). High Pressure Research, 30, 620-633. [3] Arapan et al. (1997). Phys. Rev. Lett., 98, 268501. [4] Oganov et al. (2008) EPSL, 273, 38-47. [5] Boulard et al. (2011) PNAS, 108, 5184-5187.

Merlini, M.

2013-12-01

175

First-principles calculations of structural, elastic, electronic, and optical properties of perovskite-type KMgH3 crystals: novel hydrogen storage material.  

PubMed

We report a first-principles study of structural and phase stability in three different structures of perovskite-types KMgH(3) according to H position. While electronic and optical properties were measured only for stable perovskite-type KMgH(3), our calculated structural parameters are found in good agreement with experiment and other theoretical results. We also study the electronic charge density space distribution contours in the (200), (101), and (100) crystallographic planes, which gives better insight picture of chemical bonding between K-H, K-Mg-H, and Mg-H. Moreover, we have calculated the electronic band structure dispersion, total, and partial density of electron states to study the band gap origin and the contribution of s-band of H, s and p-band of Mg in the valence band, and d-band of K in the conduction band. Furthermore, optical features such as dielectric functions, refractive indices, extinction coefficient, optical reflectivity, absorption coefficients, optical conductivities, and loss functions of stable KMgH(3) were calculated for photon energies up to 40 eV. PMID:21375346

Reshak, Ali H; Shalaginov, Mikhail Y; Saeed, Yasir; Kityk, I V; Auluck, S

2011-03-31

176

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

PubMed

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

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

2013-04-01

177

Crystal structure and DFT calculations of andrographiside  

NASA Astrophysics Data System (ADS)

Crystal and molecular structure of a labdane diterpenoid glucoside, andrographiside ( 1) is determined from 2D-NMR and X-ray diffraction data. The 2D-NMR study indicates that the carbohydrate moiety is in ?-linkage and the sugar moiety is linked to C-19 of the aglycon. These observations are further confirmed from the X-ray diffraction studies. Both the six-membered rings are in chair conformation whereas the glucose ring adopts a twist-boat conformation. The molecular geometries and electronic structure of ( 1) were calculated at the DFT level using the hybrid exchange-correlation functional, BLYP, PW91 and PBE.

Seth, Saikat Kumar; Banerjee, Sukdeb; Kar, Tanusree

2010-02-01

178

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

PubMed

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. PMID:24334063

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

2014-03-25

179

Synthesis, structural and spectroscopic investigations of nanostructured samarium oxalate crystals  

NASA Astrophysics Data System (ADS)

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 4G5/2 to 6H7/2 of Sm3+ ion has maximum branching ratio and the corresponding orange emission can be used for display applications.

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

2014-03-01

180

Scanning probe acoustic microscopy of extruded starch materials: direct visual evidence of starch crystal.  

PubMed

Scanning probe acoustic microscopy (SPAM) has been successfully used to study inorganic and keratin biomaterials. However, few studies have attempted to apply SPAM to structural study of non-keratin organic materials such as starch based materials. This study investigated hardness and surface finish to establish sample preparation method suitable for SPAM imaging and acquired clear acoustic images of extruded starch materials. Acquired acoustic images directly exhibited certain structure of starch materials and provided visual evidence of starch material components and aggregates. In addition, through correlating acoustic images with X-ray diffraction data, crystal-structural information in nano-scale was obtained and acoustic image contrast showed a linear relationship with starch amylose content in extruded starch materials. PMID:23987357

Liu, Zhongdong; Liu, Boxiang; Li, Mengxing; Wei, Min; Li, Hua; Liu, Peng; Wan, Tuo

2013-10-15

181

[Band electronic structures and crystal packing forces  

SciTech Connect

We investigated the electronic and structural properties of low-dimensional materials and explored the structure-property correlations governing their physical properties. Progress was made on how to interpret the scanning tunneling microscopy and atomic force microscopy images of layered materials and on how to account for charge density wave instabilities in 2-D metals. Materials studied included transition metal chalcogenides, transition metal halides, organic conducting salts, Mo bronzes, A[sub 2]PdH[sub 2], fullerenes, squarate tetrahydrate polymers Fe, Cu(C[sub 4]O[sub 4])4[center dot]H[sub 2]O, BEDT salts, etc.

Not Available

1993-01-01

182

Crystal Structure of Cryptosporidium parvum Pyruvate Kinase  

PubMed Central

Pyruvate kinase plays a critical role in cellular metabolism of glucose by serving as a major regulator of glycolysis. This tetrameric enzyme is allosterically regulated by different effector molecules, mainly phosphosugars. In response to binding of effector molecules and substrates, significant structural changes have been identified in various pyruvate kinase structures. Pyruvate kinase of Cryptosporidium parvum is exceptional among known enzymes of protozoan origin in that it exhibits no allosteric property in the presence of commonly known effector molecules. The crystal structure of pyruvate kinase from C. parvum has been solved by molecular replacement techniques and refined to 2.5 Å resolution. In the active site a glycerol molecule is located near the ?-phosphate site of ATP, and the protein structure displays a partially closed active site. However, unlike other structures where the active site is closed, the ?6' helix in C. parvum pyruvate kinase unwinds and assumes an extended conformation. In the crystal structure a sulfate ion is found at a site that is occupied by a phosphate of the effector molecule in many pyruvate kinase structures. A new feature of the C. parvum pyruvate kinase structure is the presence of a disulfide bond cross-linking the two monomers in the asymmetric unit. The disulfide bond is formed between cysteine residue 26 in the short N-helix of one monomer with cysteine residue 312 in a long helix (residues 303–320) of the second monomer at the interface of these monomers. Both cysteine residues are unique to C. parvum, and the disulfide bond remained intact in a reduced environment. However, the significance of this bond, if any, remains unknown at this time. PMID:23056503

Cook, William J.; Senkovich, Olga; Aleem, Khadijah; Chattopadhyay, Debasish

2012-01-01

183

PROTEIN STRUCTURE REPORT Crystal structure of the Yersinia type III  

E-print Network

Yersinia pestis utilizes a contact-dependent (type III) secretion system (T3SS) to transport virulence of oligomerization is discussed. Keywords: Yersinia pestis; plague; type III secretion; YscE; crystal structure Yersinia pestis, the causative agent of plague, utilizes a type III secretion system (T3SS) to inject

184

Bio-Inspired Approaches to Crystals with Composite Structures  

NASA Astrophysics Data System (ADS)

Advances in technology demand an ever-increasing degree of control over material structure, properties and function. As the properties of monolithic materials are necessary limited, one route to extending them is to create a composite by combining contrasting materials. The potential of this approach is beautifully illustrated by the formation of biominerals where organic macromolecules are combined with brittle minerals such as calcite to create crystals with considerable fracture toughness. This talk will discuss how bio-inspired approaches can be used to generate single crystals with composite crystals through a simple one-pot method. By precipitating calcite crystals in the presence of ``occlusion species'' ranging from latex particles, to organic and inorganic nanoparticles and finally small molecules we demonstrate that high amounts of foreign species can be incorporated through control over the additive surface chemistry, and that this can lead to an enhancement of the mechanical properties of the calcite. Occlusion of 20 nm anionic diblock copolymer micelles was achieved at levels of over 13 wt%, and the properties of the resuktant composite calcite crystals were measured using a range of techniques including IR spectroscopy, high resolution powder XRD and high resolution TEM. Incorporation of these macromolecules leads to crystals with structures and mechanical properties similar to those of biominerals. With sizes in the range of some intracrystalline proteins, the micelles act as ``pseudo-proteins'', thereby providing an excellent model system for investigation of the mechanism of macromolecule insertion within biominerals. Extension of these studies to the incorporation of small molecules (amino acids) again demonstrated high levels of incorporation without any change in the crystal morphology. Further, occlusion of these small molecules within the calcite lattice again resulted in a significant increase in the hardness of the calcite, a result which appears to derive from an increase in lattice strain on molecular occlusion. Finally, the generality of this strategy is demonstrated by its extension to the incorporation of inorganic particles such as magnetite and gold within calcite, leading to the formation of inorganic-inorganic composites.

Meldrum, Fiona

2013-03-01

185

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

PubMed

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

Rey, Alejandro D; Herrera-Valencia, Edtson E

2012-06-01

186

Crystal structures and freezing of dipolar fluids  

E-print Network

We investigate the crystal structure of classical systems of spherical particles with an embedded point dipole at T=0. The ferroelectric ground state energy is calculated using generalizations of the Ewald summation technique. Due to the reduced symmetry compared to the nonpolar case the crystals are never strictly cubic. For the Stockmayer (i.e., Lennard-Jones plus dipolar) interaction three phases are found upon increasing the dipole moment: hexagonal, body-centered orthorhombic, and body-centered tetragonal. An even richer phase diagram arises for dipolar soft spheres with a purely repulsive inverse power law potential $\\sim r^{-n}$. A crossover between qualitatively different sequences of phases occurs near the exponent $n=12$. The results are applicable to electro- and magnetorheological fluids. In addition to the exact ground state analysis we study freezing of the Stockmayer fluid by density-functional theory.

B. Groh; S. Dietrich

2000-10-21

187

Crystal structures and freezing of dipolar fluids.  

PubMed

We investigate the crystal structure of classical systems of spherical particles with an embedded point dipole at T=0. The ferroelectric ground state energy is calculated using generalizations of the Ewald summation technique. Due to the reduced symmetry compared to the nonpolar case the crystals are never strictly cubic. For the Stockmayer (i.e., Lennard-Jones plus dipolar) interaction three phases are found upon increasing the dipole moment: hexagonal, body-centered orthorhombic, and body-centered tetragonal. An even richer phase diagram arises for dipolar soft spheres with a purely repulsive inverse power law potential approximately r(-n). A crossover between qualitatively different sequences of phases occurs near the exponent n=12. The results are applicable to electro- and magnetorheological fluids. In addition to the exact ground state analysis we study freezing of the Stockmayer fluid by density-functional theory. PMID:11308482

Groh, B; Dietrich, S

2001-02-01

188

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

NASA Astrophysics Data System (ADS)

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.

Fudouzi, Hiroshi

2011-12-01

189

Structural non-uniformities in mercuric iodide crystals grown by two different vapour growth techniques  

Microsoft Academic Search

The origin of extended structural defects and their distribution in vapour grown mercuric iodide crystals has been investigated. Starting from a highly purified and nearly stoichiometric source material, crystals were grown in different laboratories using different implementations of the vapour growth technique. The as-grown crystals were then investigated by means of ?-ray rocking curves (3D mapping) and synchrotron X-ray transmission

A. Rossberg; M. Piechotka; G. Wetzel; J. Gastaldi; A. Magerl; E. Kaldis

1996-01-01

190

Crystal structure of MboIIA methyltransferase.  

SciTech Connect

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.

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

2003-09-15

191

Research News Structured Porous Materials via Colloidal  

E-print Network

that the crystal either be fixed in place or replicated by another more ro- bust material. Indeed, Nature's opals to natural opals have been synthesized recently. One approach for creating novel ma- terials, highlighted

Velev, Orlin D.

192

Selective crystallization with preferred lithium-ion storage capability of inorganic materials  

PubMed Central

Lithium-ion batteries are supposed to be a key method to make a more efficient use of energy. In the past decade, nanostructured electrode materials have been extensively studied and have presented the opportunity to achieve superior performance for the next-generation batteries which require higher energy and power densities and longer cycle life. In this article, we reviewed recent research activities on selective crystallization of inorganic materials into nanostructured electrodes for lithium-ion batteries and discuss how selective crystallization can improve the electrode performance of materials; for example, selective exposure of surfaces normal to the ionic diffusion paths can greatly enhance the ion conductivity of insertion-type materials; crystallization of alloying-type materials into nanowire arrays has proven to be a good solution to the electrode pulverization problem; and constructing conversion-type materials into hollow structures is an effective approach to buffer the volume variation during cycling. The major goal of this review is to demonstrate the importance of crystallization in energy storage applications. PMID:22353373

2012-01-01

193

Crystal structure of a human GABAA receptor.  

PubMed

Type-A ?-aminobutyric acid receptors (GABAARs) are the principal mediators of rapid inhibitory synaptic transmission in the human brain. A decline in GABAAR signalling triggers hyperactive neurological disorders such as insomnia, anxiety and epilepsy. Here we present the first three-dimensional structure of a GABAAR, the human ?3 homopentamer, at 3?Å resolution. This structure reveals architectural elements unique to eukaryotic Cys-loop receptors, explains the mechanistic consequences of multiple human disease mutations and shows an unexpected structural role for a conserved N-linked glycan. The receptor was crystallized bound to a previously unknown agonist, benzamidine, opening a new avenue for the rational design of GABAAR modulators. The channel region forms a closed gate at the base of the pore, representative of a desensitized state. These results offer new insights into the signalling mechanisms of pentameric ligand-gated ion channels and enhance current understanding of GABAergic neurotransmission. PMID:24909990

Miller, Paul S; Aricescu, A Radu

2014-08-21

194

Reactive liquid crystal materials for optically anisotropic patterned retarders  

NASA Astrophysics Data System (ADS)

Merck has developed a range of reactive liquid crystal materials (Reactive Mesogens) that are designed to form thin, birefringent, coatable films for optical applications. Reactive Mesogen (RM) films are typically coated from solution and polymerized in-situ to form thin, optics-grade coatings. Merck RM materials are customized formulations including reactive liquid crystals, surfactants, photoinitiators and other proprietary additives. Merck have optimized the materials to achieve the optimum physical performance in each application. In this paper we focus on the optimization of RM materials to achieve the finest patterning resolution and defined feature shape whilst maintaining good physical properties of the films. Several conventional trade-offs are investigated and circumvented using novel material concepts. Different methods of patterning RM materials are discussed and the merits of each considered. Thermal annealing of non-polymerized regions can create isotropic islands within the polymerized anisotropic matrix. Alternatively, the non polymerized material can be re-dissolved in the coating solvent and rinsed away. Each of these techniques has benefits depending on the processing conditions and these are discussed in depth.

Harding, Richard; Gardiner, Iain; Yoon, Hyun-Jin; Perrett, Tara; Parri, Owain; Skjonnemand, Karl

2008-11-01

195

Thermodynamic and material properties of charge-stabilized colloidal crystals  

NASA Astrophysics Data System (ADS)

We describe direct space imaging measurements of elastic properties evident at the surface faces of face-centered cubic crystals of polystyrene sulfate spheres suspended in clean water at and near the melting point. The crystals' bulk modulus emerges from measurements of the static structure factor. To measure the shear phonon dispersion, and extract a shear modulus, we develop the theory of direct imaging phonon spectroscopy for colloidal crystals. We then discuss our use of high resolution digital video microscopy to follow the emergence and evolution of order during a nonequilibrium phase transition in a geometrically confined charge-stabilized colloidal suspension. The equilibrium configuration for the spheres in this system is a two-layer square lattice, equivalent to two layers of a body-centered cubic (BCC) crystal, which upon shear melting rapidly crystallizes to a buckled single-layer triangular lattice, and subsequently undergoes a martensitic phase transition back to the two-layer square lattice. Finally, we report direct crystallographic studies of bidisperse suspensions of polystyrene sulfonate spheres mixed in the 1:1 and 1:13 stoichiometries. These portions of the binary phase diagram are extraordinarily rich and include ordered, fluid, glassy and phase separated structures, and transitions among these phases are driven by varying kappasp{-1} (screening length) and phi (volume fraction) for a given value of the size ratio.

Weiss, Jessica Ann

196

The crystal structure of calcite III Joseph R. Smyth  

E-print Network

The crystal structure of calcite III Joseph R. Smyth Department of Geological Sciences, University of Technology, Pasadena, CA. Abstract. The crystal structure of calcite III has been deduced from existing high of the calcite I structure. The structure is monoclinic with space group C2 and a Z of 6. There are two Ca

Smyth, Joseph R.

197

Characterisation of zeolitic materials with a HEU-type structure modified by transition metal elements: definition of acid sites in nickel-loaded crystals in the light of experimental and quantum-chemical results.  

PubMed

Nickel-loaded HEU-type zeolite crystals have been obtained by well-known synthetic procedures and characterised by X-ray fluorescence (XRF), scanning-electron microscopy/ energy-dispersive spectroscopy (SEM-EDS), FT-IR, diffuse reflectance UV/ Vis spectroscopy (DR(UV/Vis)S) and X-ray photoelectron spectroscopy (XPS) measurements as non-homoionic and non-stoichiometric substances containing exchangeable hydrated Ni2+ ions in the micropores and nickel hydroxide phases supported on the surface. Thermogravimetric analysis/differential gravimetry (TGA/DTG) and differential thermal analysis (DTA) demonstrated that full dehydration below approximately 400 degrees C follows a clearly endothermic process, whereas at higher temperatures the zeolite is amorphised and finally partially recrystallised to Ni(Al,Si) oxides, detected by powder X-ray powder diffraction (XRD). The solid acidity of NiHEU, initially determined by temperature-programmed desorption (TPD) of ammonia to be 8.93 mgg(-1) NH3, is attributed to the weak acid sites (fundamentally Lewis sites) resolved at approximately 183 degrees C, and to the strong acid sites (essentially Brønsted sites) resolved at approximately 461 degrees C in the TPD pattern. A more sophisticated study based on in situ/ex situ FT-IR with in situ/ex situ 27Al MAS NMR and pyridine (Py) as a probe molecule, revealed that the Lewis acid sites can be attributed primarily to Ni2+ ions, whereas the Brønsted ones can probably be associated with the surface-supported nickel hydroxide phases. The spectroscopic measurements in conjunction with powder XRD and 29Si MAS NMR data strongly suggest that distorted Al tetrahedra are formed during the dehydration process and Py chemisorption/complexation (NiHEU-Py), whereas the crystal structure is remarkably well preserved in the rehydrated material (NiHEU-Py/R). The structural, electronic, energetic and spectroscopic properties of all possible nickel(II) aqua and dihydroxy complexes absorbed in the zeolite micropores or supported on the zeolite surface were studied theoretically by density functional theory (DFT). The computed proton affinity, found to be in the range 182.0-210.0 kcalmol(-1), increases with increasing coordination number of the aqua and dihydroxy nickel(II) complexes. PMID:11575771

Godelitsas, A; Charistos, D; Tsipis, A; Tsipis, C; Filippidis, A; Triantafyllidis, C; Manos, G; Siapkas, D

2001-09-01

198

The crystal and molecular structure of triethanol-ammonium nitrate  

NASA Astrophysics Data System (ADS)

The liquid propellant used in the 155-mm regenerative liquid propellant gun is XM46. XM46 is a solution of 60 percent hydroxyl ammonium nitrate (HAN), 20 percent triethanolammonium nitrate (TEAN), and 20 percent water. This material exhibits rather unusual liquid properties that have been attributed to its being a 'molten eutectic' of fused salts rather than a normal aqueous solution of two different nitrate salts. A hydrogen-bonded liquid structure for eutectic LP1946 was proposed previously based on the known structures of neat HAN and water and a best-guess estimate of the TEAN structure. To verify this estimate, the molecular structure of neat TEAN was recently determined. This investigation revealed TEAN has very unusual and interesting bifurcated intermolecular and trifurcated intramolecular hydrogen bonding configurations within the crystal. If these hydrogen bonding configurations are retained in aqueous solution, they could be responsible in some part to the observed unusual liquid properties of liquid propellant XM46.

Bracuti, A. J.

1992-12-01

199

Structural contribution to the roughness of supersmooth crystal surface  

SciTech Connect

Technological advances in processing crystals (Si, sapphire {alpha}-Al{sub 2}O{sub 3}, SiC, GaN, LiNbO{sub 3}, SrTiO{sub 3}, etc.) of substrate materials and X-ray optics elements make it possible to obtain supersmooth surfaces with a periodicity characteristic of the crystal structure. These periodic structures are formed by atomically smooth terraces and steps of nano- and subnanometer sizes, respectively. A model surface with such nanostructures is proposed, and the relations between its roughness parameters and the height of atomic steps are determined. The roughness parameters calculated from these relations almost coincide with the experimental atomic force microscopy (AFM) data obtained from 1 Multiplication-Sign 1 and 10 Multiplication-Sign 10 {mu}m areas on the surface of sapphire plates with steps. The minimum roughness parameters for vicinal crystal surfaces, which are due to the structural contribution, are calculated based on the approach proposed. A comparative analysis of the relief and roughness parameters of sapphire plate surfaces with different degrees of polishing is performed. A size effect is established: the relief height distribution changes from stochastic to regular with a decrease in the surface roughness.

Butashin, A. V.; Muslimov, A. E., E-mail: amuslimov@mail.ru; Kanevsky, V. M.; Deryabin, A. N.; Pavlov, V. A.; Asadchikov, V. E. [Russian Academy of Sciences, Shubnikov Institute of Crystallography (Russian Federation)

2013-05-15

200

Prediction of binary hard-sphere crystal structures  

NASA Astrophysics Data System (ADS)

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, ?CuTi , ?IrV , 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.

Filion, Laura; Dijkstra, Marjolein

2009-04-01

201

Prediction of binary hard-sphere crystal structures.  

PubMed

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

Filion, Laura; Dijkstra, Marjolein

2009-04-01

202

Structural materials for space applications  

NASA Technical Reports Server (NTRS)

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 polymer films were also examined to establish the optimum chemical structure for good radiation resistance. Thoughts on approaches to establishing accelerated testing procedures are discussed.

Tenney, Darrel R.

1989-01-01

203

Morphology, crystal structure and hydration of calcined and modified anhydrite  

NASA Astrophysics Data System (ADS)

The effects of calcination and modification on the morphology (shapes and textures) and crystal structure of anhydrite powders were studied. The results show that, calcination at 100°C causes anhydrite to disintegrate into smaller crystals, accompanied by a slight increase in d-spacing. Without calcination and modification, the solidification time and curing time of anhydrite are 15 and 77 h, respectively. After the treatment, however, the solidification time and curing time are shortened significantly to 9.5 and 14 min, respectively. The compressive and flexural strengths of hydration products made from the treated anhydrite reach 10.2 and 2.0 MPa, respectively. The much shorter solidification and curing time make it possible to use anhydrite as a building and construction material.

Niu, Xiao-qing; Chen, Ji-chun

2014-10-01

204

Explosive scabbling of structural materials  

DOEpatents

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.

Bickes, Jr., Robert W. (Albuquerque, NM); Bonzon, Lloyd L. (Albuquerque, NM)

2002-01-01

205

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

NASA Astrophysics Data System (ADS)

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.

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

2008-07-01

206

Crystal structure of yeast Sco1  

SciTech Connect

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.

Abajian, Carnie; Rosenzweig, Amy C. (NWU)

2010-03-05

207

The Crystal Structure of Human Argonaute2  

SciTech Connect

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.

Schirle, Nicole T.; MacRae, Ian J. (Scripps)

2012-07-18

208

Crystal structure of glucokinase regulatory protein.  

PubMed

Glucokinase (GK) plays a major role in the regulation of blood glucose homeostasis in both the liver and the pancreas. In the liver, GK is controlled by the GK regulatory protein (GKRP). GKRP in turn is activated by fructose 6-phosphate (F6P) and inactivated by fructose 1-phosphate (F1P). Disrupting the GK-GKRP complex increases the activity of GK in the cytosol and is considered an attractive concept for the regulation of blood glucose. We have determined the crystal structure of GKRP in its inactive F1P-bound form. The binding site for F1P is located deeply buried at a domain interface, and H-D exchange experiments confirmed that F1P and F6P compete for this site. The structure of the inactive GKRP-F1P complex provides a starting point for understanding the mechanism of fructose phosphate-dependent GK regulation at an atomic level. PMID:23621087

Pautsch, Alexander; Stadler, Nadja; Löhle, Adelheid; Rist, Wolfgang; Berg, Adina; Glocker, Lucia; Nar, Herbert; Reinert, Dirk; Lenter, Martin; Heckel, Armin; Schnapp, Gisela; Kauschke, Stefan G

2013-05-21

209

Crystal structures of dibromochloromethane and bromodichloromethane  

NASA Astrophysics Data System (ADS)

The crystal structures of CHB2Cl and CHBrCl2 have been investigated using neutron powder profile techniques. These structures were found to be similar to that of CHBr3 in its lowest temperature triclinic phase. Whereas CHBr3 has three phases, both CHBr2Cl and CHBrCl2 have only one. The two CHBr3 phases which are absent in these compounds require the molecules to have threefold axes. The degree of disorder of the halogen atoms has been examined and the results indicate that the Br and Cl atoms have definite preferences for some sites over others, so that the molecules on average do not have a threefold axis.

Torrie, B. H.; Binbrek, O. S.; Swainson, I. P.; Powell, B. M.

210

Crystal Structure of Uronate Dehydrogenase from Agrobacterium tumefaciens*  

PubMed Central

Uronate dehydrogenase from Agrobacterium tumefaciens (AtUdh) belongs to the short-chain dehydrogenase/reductase superfamily and catalyzes the oxidation of d-galacturonic acid and d-glucuronic acid with NAD+ as a cofactor. We have determined the crystal structures of an apo-form of AtUdh, a ternary form in complex with NADH and product (substrate-soaked structure), and an inactive Y136A mutant in complex with NAD+. The crystal structures suggest AtUdh to be a homohexamer, which has also been observed to be the major form in solution. The monomer contains a Rossmann fold, essential for nucleotide binding and a common feature of the short-chain dehydrogenase/reductase family enzymes. The ternary complex structure reveals a product, d-galactaro-1,5-lactone, which is bound above the nicotinamide ring. This product rearranges in solution to d-galactaro-1,4-lactone as verified by mass spectrometry analysis, which agrees with our previous NMR study. The crystal structure of the mutant with the catalytic residue Tyr-136 substituted with alanine shows changes in the position of Ile-74 and Ser-75. This probably altered the binding of the nicotinamide end of NAD+, which was not visible in the electron density map. The structures presented provide novel insights into cofactor and substrate binding and the reaction mechanism of AtUdh. This information can be applied to the design of efficient microbial conversion of d-galacturonic acid-based waste materials. PMID:21676870

Parkkinen, Tarja; Boer, Harry; Jänis, Janne; Andberg, Martina; Penttilä, Merja; Koivula, Anu; Rouvinen, Juha

2011-01-01

211

Crystal Structure of Human Spermine Synthase  

PubMed Central

The crystal structures of two ternary complexes of human spermine synthase (EC 2.5.1.22), one with 5?-methylthioadenosine and spermidine and the other with 5?-methylthioadenosine and spermine, have been solved. They show that the enzyme is a dimer of two identical subunits. Each monomer has three domains: a C-terminal domain, which contains the active site and is similar in structure to spermidine synthase; a central domain made up of four ?-strands; and an N-terminal domain with remarkable structural similarity to S-adenosylmethionine decarboxylase, the enzyme that forms the aminopropyl donor substrate. Dimerization occurs mainly through interactions between the N-terminal domains. Deletion of the N-terminal domain led to a complete loss of spermine synthase activity, suggesting that dimerization may be required for activity. The structures provide an outline of the active site and a plausible model for catalysis. The active site is similar to those of spermidine synthases but has a larger substrate-binding pocket able to accommodate longer substrates. Two residues (Asp201 and Asp276) that are conserved in aminopropyltransferases appear to play a key part in the catalytic mechanism, and this role was supported by the results of site-directed mutagenesis. The spermine synthase·5?-methylthioadenosine structure provides a plausible explanation for the potent inhibition of the reaction by this product and the stronger inhibition of spermine synthase compared with spermidine synthase. An analysis to trace possible evolutionary origins of spermine synthase is also described. PMID:18367445

Wu, Hong; Min, Jinrong; Zeng, Hong; McCloskey, Diane E.; Ikeguchi, Yoshihiko; Loppnau, Peter; Michael, Anthony J.; Pegg, Anthony E.; Plotnikov, Alexander N.

2008-01-01

212

The rheology of structured materials  

NASA Astrophysics Data System (ADS)

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, transient and dynamic material functions, for xanthan solutions and for polyacrylamide solutions. The experimental part on the rheology of structured systems involves yield stress measurement of aqueous TiO2 pigment suspensions (40, 50, 60 and 70 wt.%), using (i) extrapolations, (ii) vane creep testing and stress ramp measurements and (iii) a modified plate technique. The data obtained via the techniques mentioned earlier are critically evaluated. It is established that the perforated plate technique removes the wall slip effect at the plate surface and provides a fast and easy way to evaluate yield stress.

Sun, Ning

2000-10-01

213

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

ERIC Educational Resources Information Center

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)

Hong, Y. S.; And Others

1980-01-01

214

Lightweight Materials & Structures - Duration: 3:57.  

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...

215

Broadband super-collimation in a hybrid photonic crystal structure  

E-print Network

Broadband super-collimation in a hybrid photonic crystal structure Rafif E. Hamam, Mihai Ibanescu, USA rafif@mit.edu Abstract: We propose a two dimensional (2D) photonic crystal (PhC) structure of holes). We theoretically and numerically investigate the collimation mechanism in our 2D structure

Soljaèiæ, Marin

216

Cloud structure and crystal growth in nimbostratus clouds. Mengistu Wolde*  

E-print Network

1 Cloud structure and crystal growth in nimbostratus clouds. Mengistu Wolde* , Gabor Vali-mail: mengistu.wolde@nrc.ca. #12;2 Abstract Cloud structure and crystal growth in two nimbostratus were examined using in situ and airborne radar observations. In both cases, structure throughout the cloud depth

Vali, Gabor

217

Data Mining Analysis of HIV1 Protease Crystal Structures  

Microsoft Academic Search

A data mining study has been done using HIV-1 protease crystal structures complexed with FDA approved HIV-1 protease inhibitor drugs. Chemical descriptors have been computed for the binding pockets of each crystal structure, yielding approximately 600 constitutional, topological, geometric, elecrotostatic, and quantum mechanical descriptors for each structure. Several supervised (hybrid binary particle swarm optimization- artificial neural network and random forest)

Gene M. Ko; A. Srinivas Reddy; Sunil Kumar; Rajni Garg

218

Cyanuryl-PNA monomer: synthesis and crystal structure.  

PubMed

[structure: see text] The chemical synthesis and crystal structure of the peptide nucleic acid (PNA) monomer 11 having cyanuric acid as the nucleobase is reported. The crystal structure of 11 shows molecular tapes arising from continuous intermolecular dimeric hydrogen bonding, with successive tapes held by single hydrogen bonds in the backbone. PMID:10964375

Sanjayan, G J; Pedireddi, V R; Ganesh, K N

2000-09-01

219

Ab initio molecular crystal structures, spectra, and phase diagrams.  

PubMed

Conspectus Molecular crystals are chemists' solids in the sense that their structures and properties can be understood in terms of those of the constituent molecules merely perturbed by a crystalline environment. They form a large and important class of solids including ices of atmospheric species, drugs, explosives, and even some organic optoelectronic materials and supramolecular assemblies. Recently, surprisingly simple yet extremely efficient, versatile, easily implemented, and systematically accurate electronic structure methods for molecular crystals have been developed. The methods, collectively referred to as the embedded-fragment scheme, divide a crystal into monomers and overlapping dimers and apply modern molecular electronic structure methods and software to these fragments of the crystal that are embedded in a self-consistently determined crystalline electrostatic field. They enable facile applications of accurate but otherwise prohibitively expensive ab initio molecular orbital theories such as Møller-Plesset perturbation and coupled-cluster theories to a broad range of properties of solids such as internal energies, enthalpies, structures, equation of state, phonon dispersion curves and density of states, infrared and Raman spectra (including band intensities and sometimes anharmonic effects), inelastic neutron scattering spectra, heat capacities, Gibbs energies, and phase diagrams, while accounting for many-body electrostatic (namely, induction or polarization) effects as well as two-body exchange and dispersion interactions from first principles. They can fundamentally alter the role of computing in the studies of molecular crystals in the same way ab initio molecular orbital theories have transformed research practices in gas-phase physical chemistry and synthetic chemistry in the last half century. In this Account, after a brief summary of formalisms and algorithms, we discuss applications of these methods performed in our group as compelling illustrations of their unprecedented power in addressing some of the outstanding problems of solid-state chemistry, high-pressure chemistry, or geochemistry. They are the structure and spectra of ice Ih, in particular, the origin of two peaks in the hydrogen-bond-stretching region of its inelastic neutron scattering spectra, a solid-solid phase transition from CO2-I to elusive, metastable CO2-III, pressure tuning of Fermi resonance in solid CO2, and the structure and spectra of solid formic acid, all at the level of second-order Møller-Plesset perturbation theory or higher. PMID:24754304

Hirata, So; Gilliard, Kandis; He, Xiao; Li, Jinjin; Sode, Olaseni

2014-09-16

220

Method and structure for passivating semiconductor material  

DOEpatents

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.

Pankove, Jacques I. (Princeton, NJ)

1981-01-01

221

Crystal structure of the ?-secretase component nicastrin  

PubMed Central

?-Secretase is an intramembrane protease responsible for the generation of amyloid-? (A?) peptides. Aberrant accumulation of A? leads to the formation of amyloid plaques in the brain of patients with Alzheimer's disease. Nicastrin is the putative substrate-recruiting component of the ?-secretase complex. No atomic-resolution structure had been identified on ?-secretase or any of its four components, hindering mechanistic understanding of ?-secretase function. Here we report the crystal structure of nicastrin from Dictyostelium purpureum at 1.95-Å resolution. The extracellular domain of nicastrin contains a large lobe and a small lobe. The large lobe of nicastrin, thought to be responsible for substrate recognition, associates with the small lobe through a hydrophobic pivot at the center. The putative substrate-binding pocket is shielded from the small lobe by a lid, which blocks substrate entry. These structural features suggest a working model of nicastrin function. Analysis of nicastrin structure provides insights into the assembly and architecture of the ?-secretase complex. PMID:25197054

Xie, Tian; Yan, Chuangye; Zhou, Rui; Zhao, Yanyu; Sun, Linfeng; Yang, Guanghui; Lu, Peilong; Ma, Dan; Shi, Yigong

2014-01-01

222

STRUCTURE NOTE Crystal Structure of a Truncated Version of the Phage  

E-print Network

STRUCTURE NOTE Crystal Structure of a Truncated Version of the Phage Protein gpD Changsoo Chang,1 utilized in this technique are of considerable interest. The high-resolution crystal structure of gp crystallized in a larger cell with two trimers in the asymmetric unit, the structure of this truncated version

223

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

PubMed

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 250-1100nm. 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. PMID:25498813

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

2015-03-01

224

Crystal Structures of Respiratory Pathogen Neuraminidases  

SciTech Connect

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.

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

2009-01-01

225

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

PubMed

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

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

2009-12-24

226

Emergence of Zeolite Analogs and other Microporous Crystals in an Atomic Lattice Model of Silica and Related Materials  

E-print Network

Emergence of Zeolite Analogs and other Microporous Crystals in an Atomic Lattice Model of Silica with a rich variety of structures including known chalcogenides, zeolite analogs, and layered materials. We and Nanostructures Nanoporous materials such as zeolites have been studied extensively for over 50 years because

Auerbach, Scott M.

227

Crystal structure of betulinic acid methanol monosolvate  

PubMed Central

The title compound [systematic name: 3?-hy­droxy­lup-20(29)-en-28-oic acid methanol monosolvate], C30H48O3·CH3OH, is a solvent pseudopolymorph of a naturally occurring plant-derived lupane-type penta­cyclic triterpenoid, which was isolated from the traditional Chinese medicinal plant Syzygium jambos (L.) Alston. The dihedral angle between the planes of the carb­oxy­lic acid group and the olefinic group is 12.17?(18)°. The A/B, B/C, C/D and D/E ring junctions are all trans-fused. In the crystal, O—H?O hydrogen bonds involving the hy­droxy and carb­oxy­lic acid groups and the methanol solvent mol­ecule give rise to a two-dimensional network structure lying parallel to (001). PMID:25553022

Tang, Wei; Chen, Neng-Hua; Li, Guo-Qiang; Wang, Guo-Cai; Li, Yao-Lan

2014-01-01

228

Crystal structure of betulinic acid methanol monosolvate.  

PubMed

The title compound [systematic name: 3?-hy-droxy-lup-20(29)-en-28-oic acid methanol monosolvate], C30H48O3·CH3OH, is a solvent pseudopolymorph of a naturally occurring plant-derived lupane-type penta-cyclic triterpenoid, which was isolated from the traditional Chinese medicinal plant Syzygium jambos (L.) Alston. The dihedral angle between the planes of the carb-oxy-lic acid group and the olefinic group is 12.17?(18)°. The A/B, B/C, C/D and D/E ring junctions are all trans-fused. In the crystal, O-H?O hydrogen bonds involving the hy-droxy and carb-oxy-lic acid groups and the methanol solvent mol-ecule give rise to a two-dimensional network structure lying parallel to (001). PMID:25553022

Tang, Wei; Chen, Neng-Hua; Li, Guo-Qiang; Wang, Guo-Cai; Li, Yao-Lan

2014-12-01

229

The Crystal Structure of Triuranyl Diphosphate Tetrahydrate  

NASA Astrophysics Data System (ADS)

The hydrated neutral uranyl phosphate, (UO2)3(PO4)2(H2O)4, was synthesized by hydrothermal methods. Intensity data were collected using MoK? radiation and a CCD-based area detector. The crystal structure was solved by direct methods and refined by full-matrix least-squares techniques to agreement indices wR2=0.116 for all data, and R1=0.040, calculated for the 2764 unique observed reflections (?Fo??4?F). The compound is orthorhombic, space group Pnma, Z=4, a=7.063(1) Å, b=17.022(3) Å, c=13.172(3) Å, V=1583.5(5) Å3. The structure consists of sheets of phosphate tetrahedra and uranyl pentagonal bipyramids, with composition [(UO2)(PO4)]- and the uranophane sheet anion topology. The sheets are connected by a uranyl pentagonal bipyramid in the interlayer that shares corners with a phosphate tetrahedron on each of two adjacent sheets, resulting in an open framework with isolated H2O groups in the larger cavities of the structure.

Locock, Andrew J.; Burns, Peter C.

2002-01-01

230

Structural and electronic properties of tin clathrate materials Charles W. Myles  

E-print Network

atoms per primitive face-centered cubic fcc cell in the dia- mond crystal structure. White-tin, alsoStructural and electronic properties of tin clathrate materials Charles W. Myles Department properties and the electronic band structures of several tin-based clathrate materials. We find that the pure

Myles, Charles W.

231

Liquid-crystal materials find a new order in biomedical applications  

Microsoft Academic Search

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

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

2007-01-01

232

Research on TGS single crystal growth with modulated structure  

NASA Astrophysics Data System (ADS)

The experimental results of TGS crystal growth with modulated structure (periodic laminar of ferroelectric domains) is briefly discussed in this paper. The method used here is to add some DL-alanine additive in the solution of TGS and to apply the electric field during crystal growth, the direction of which is periodically varied. By using this method, TGS single crystals containing a nearly regular and flat periodic laminar structure of ferroelectric domains have been fabricated.

Wang, Wenshan; Qi, Ming

1986-12-01

233

Crystallization and Characterization of Galdieria sulphuraria RUBISCO in Two Crystal Forms: Structural Phase Transition Observed in P21 Crystal Form  

PubMed Central

We have isolated ribulose-1,5-bisphosphate-carboxylase/oxygenase (RUBISCO) from the red algae Galdieria Sulphuraria. The protein crystallized in two different crystal forms, the I422 crystal form being obtained from high salt and the P21 crystal form being obtained from lower concentration of salt and PEG. We report here the crystallization, preliminary stages of structure determination and the detection of the structural phase transition in the P21 crystal form of G. sulphuraria RUBISCO. This red algae enzyme belongs to the hexadecameric class (L8S8) with an approximate molecular weight 0.6MDa. The phase transition in G. sulphuraria RUBISCO leads from two hexadecamers to a single hexadecamer per asymmetric unit. The preservation of diffraction power in a phase transition for such a large macromolecule is rare.

Baranowski, Michael; Stec, Boguslaw

2007-01-01

234

Undergraduates Improve upon Published Crystal Structure in Class Assignment  

ERIC Educational Resources Information Center

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…

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

2014-01-01

235

Model for the mechanical stress due to the salt crystallization in porous materials  

Microsoft Academic Search

This paper deals with the experimental investigation and the mathematical modelling of crystal growth in porous materials and resulting mechanical stress due to the crystallization pressure.Crystallization of potassium nitrate and of sodium sulphate was induced in two bricks by cooling down at constant rate. The measured temperatures describe indirectly the crystallization and the dissolution rates. Thus, the time-dependent amount of

R. M. Espinosa; L. Franke; G. Deckelmann

2008-01-01

236

Use of Pom Pons to Illustrate Cubic Crystal Structures.  

ERIC Educational Resources Information Center

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)

Cady, Susan G.

1997-01-01

237

Crystal structure of a Trypanosoma brucei metacaspase  

PubMed Central

Metacaspases are distantly related caspase-family cysteine peptidases implicated in programmed cell death in plants and lower eukaryotes. They differ significantly from caspases because they are calcium-activated, arginine-specific peptidases that do not require processing or dimerization for activity. To elucidate the basis of these differences and to determine the impact they might have on the control of cell death pathways in lower eukaryotes, the previously undescribed crystal structure of a metacaspase, an inactive mutant of metacaspase 2 (MCA2) from Trypanosoma brucei, has been determined to a resolution of 1.4 Å. The structure comprises a core caspase fold, but with an unusual eight-stranded ?-sheet that stabilizes the protein as a monomer. Essential aspartic acid residues, in the predicted S1 binding pocket, delineate the arginine-specific substrate specificity. In addition, MCA2 possesses an unusual N terminus, which encircles the protein and traverses the catalytic dyad, with Y31 acting as a gatekeeper residue. The calcium-binding site is defined by samarium coordinated by four aspartic acid residues, whereas calcium binding itself induces an allosteric conformational change that could stabilize the active site in a fashion analogous to subunit processing in caspases. Collectively, these data give insights into the mechanistic basis of substrate specificity and mode of activation of MCA2 and provide a detailed framework for understanding the role of metacaspases in cell death pathways of lower eukaryotes. PMID:22529389

McLuskey, Karen; Rudolf, Jana; Proto, William R.; Isaacs, Neil W.; Coombs, Graham H.; Moss, Catherine X.; Mottram, Jeremy C.

2012-01-01

238

Liquid crystal materials and tunable devices for optical communications  

NASA Astrophysics Data System (ADS)

In this dissertation, liquid crystal materials and devices are investigated in meeting the challenges for photonics and communications applications. The first part deals with polymer-stabilized liquid crystal (PSLC) materials and devices. Three polymer-stabilized liquid crystal systems are developed for optical communications. The second part reports the experimental investigation of a novel liquid-crystal-infiltrated photonic crystal fiber (PCF) and explores its applications in fiber-optic communications. The curing temperature is found to have significant effects on the PSLC performance. The electro-optic properties of nematic polymer network liquid crystal (PNLC) at different curing temperatures are investigated experimentally. At high curing temperature, a high contrast, low drive voltage, and small hysteresis PNLC is obtained as a result of the formed large LC microdomains. With the help of curing temperature effect, it is able to develop PNLC based optical devices with highly desirable performances for optical communications. Such high performance is generally considered difficult to realize for a PNLC. In fact, the poor performance of PNLC, especially at long wavelengths, has hindered it from practical applications for optical communications for a long time. Therefore, the optimal curing temperature effect discovered in this thesis would enable PSLCs for practical industrial applications. Further more, high birefringence LCs play an important role for near infrared photonic devices. The isothiocyanato tolane liquid crystals exhibit a high birefringence and low viscosity. The high birefringence LC dramatically improves the PSLC contrast ratio while keeping a low drive voltage and fast response time. A free-space optical device by PNLC is experimentally demonstrated and its properties characterized. Most LC devices are polarization sensitive. To overcome this drawback, we have investigated the polymer-stabilized cholesteric LC (PSCLC). Combining the curing temperature effect and high birefringence LC, a polarization independent fiber-optical device is realized with over 30 dB attenuation, ˜12 V rms drive voltage and 11/28 milliseconds (rise/decay) response times. A polymer-stabilized twisted nematic LC (PS TNLC) is also proposed as a variable optical attenuator for optical communications. By using the polarization control system, the device is polarization independent. The polymer network in a PS TNLC not only results in a fast response time (0.9/9 milliseconds for rise/decay respectively), but also removes the backflow effect of TNLC which occurs in the high voltage regime. Another major achievement in this thesis is the first demonstration of an electrically tunable LC-infiltrated photonic crystal fiber (PCF). Two different LC PCF configurations are studied. For the first time, electrically tunable LC PCFs are demonstrated experimentally. The guiding mechanism and polarization properties are studied. Preliminary experimental results are also given for the thermo-optical properties of a LC filled air-core PCF. In conclusion, this dissertation has solved important issues related to PSLC and enables its applications as VOAs and light shutters in optical communications. Through experimental investigations of the LC filled PCFs, a new possibility of developing tunable micro-sized fiber devices is opened for optical communications as well.

Du, Fang

239

Structural biological materials: critical mechanics-materials connections.  

PubMed

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

Meyers, Marc André; McKittrick, Joanna; Chen, Po-Yu

2013-02-15

240

Synthesis, crystal structure and superconductivity of LaNiPO  

Microsoft Academic Search

Single crystals of LaNiPO were synthesized by reacting La, P and NiO at 1173K in a tin flux under argon atmosphere. A phase analysis and crystal structure determination was carried out using X-ray powder and single crystal methods. The quaternary phosphide oxide crystallizes in the tetragonal ZrCuSiAs structure (P4\\/nmm, a=404.53(1)pm, c=810.54(3)pm, Z=2), which is characterized by layers of edge-sharing [La4\\/4O]?2

Marcus Tegel; Daniel Bichler; Dirk Johrendt

2008-01-01

241

The crystal polymorphism of calcium carbonate is determined by the matrix structure in quail eggs.  

PubMed

Two calcified structures, the eggshell and sperm-associated body (SB), are present in the eggs of the Japanese quail, Coturnix japonica. X-ray diffractometry showed that calcium carbonates take the form of calcite in the eggshell and aragonite in the SB. The aim of the present study was to identify the factors that determine the morphology of calcium carbonate crystals. The matrix of EDTA-treated eggshell was a meshwork of vesicles, 200 to 500 nm in diameter, connected by fine fibers or fibrous sheets. The matrix of SB cortex was a radiation of rod-shaped projections approximately 130 nm in width. In vitro crystal formation was achieved by adding dissociated matrix substances to test solutions. When eggshell matrix material was added, formation of calcite crystals, which had many vesicular holes on their surface, was observed. When SB matrix material dissociated by sonication was added, rhombohedral calcite crystals formed at protein concentrations of 100 microg/mL or lower, and elongated and bundled crystals formed at concentrations of 150 microg/mL or higher. When SB matrix material dissociated by pipetting was added, aragonite crystals formed. These observations indicate that the matrix structure is the principal factor in determining the crystal polymorphism of calcium carbonate. PMID:19903967

Iwasawa, A; Uzawa, M; Rahman, M A; Ohya, Y; Yoshizaki, N

2009-12-01

242

Composite materials in dynamic shipboard structural mounts  

E-print Network

The purpose of this thesis is to investigate the viability of replacing traditional metal structural and machinery mounts with padding made of composite material. The two types of padding or isolation materials are represented ...

Faulk, Joanna (Joanna E.)

2011-01-01

243

Materials physics of half-metallic magnetic oxide films by pulsed laser deposition: Controlling the crystal structure and near-surface properties of strontium iron molybdenum oxide and chromium oxide films  

NASA Astrophysics Data System (ADS)

The idea of half-metallic ferromagnets was first introduced by de Groot et al. in 1983 based on their calculations. The density of state at the Fermi level for half-metallic ferromagnet is completely polarized, meaning that only one of the spin up or spin down channel exists and has metallic behaviour while the other spin channel behaves as a semiconductor or insulator. This unusual electronic structure can be seen in different materials including Sr2FeMoO6, CrO2 and Mn-based Heusler alloys. The high spin polarization degree of the half-metallic ferromagnets makes them a perfect candidate to be used as a spin-injector/detector in spin-based electronics device (spintronics). However, the degree of spin polarization of these materials, particularly in the multilayered structure spintronic devices, strongly depends on the surface/interface quality and the presence of defects, which was the subject of the present study. Pulsed laser deposition (PLD) has been used to grow two examples of the half-metallic ferromagnets, namely, Sr2FeMoO6 and CrO2. The effects of the growth conditions (deposition temperature, gas pressure, laser power, target-to-substrate distance, post-annealing) and of the substrate lattice mismatch and thickness evolution have been studied. By optimizing the growth conditions, nanocrystalline Sr2FeMoO6 films have been grown on a Si(100) substrate for the first time. This single-phase Sr 2FeMoO6 film was obtained at a temperature as low as 600°C, and it exhibits a high saturation magnetic moment of 3.4 muB per formula unit at 77 K. By using glancing-incidence X-ray diffraction with different incident beam angles, the crystal structure of the film was sampled as a function of depth. Despite the lack of good lattice matching with the Si substrate, a preferential orientation of the nanocrystals in the film was observed for the as-grown Sr2FeMoO6 films thicker than 60 nm. Furthermore, effects of the deposition temperature on the epitaxial growth of the Sr2FeMoO6 films on MgO(001) have been studied by means of high-resolution X-ray diffraction. The film grown at 800°C was post-annealed in oxygen, producing epitaxial films of SrMoO4 on top of the Sr2FeMoO6 film. The corresponding magnetization data showed that the post-annealing treatment lowered the saturation magnetic moment from 3.4 muB per formula unit (or /f.u.) for the as-grown Sr2FeMoO6 film to 1.4 muB/f.u. after annealing. X-ray photoemission measurements as a function of sputtering time further revealed the presence of SrMoO4 on both the as-grown and annealed films, and their corresponding depth profiles indicated a thicker SrMoO 4 overlayer on the annealed film. The intensity ratios of the 3d features of Mo4+, Mo5+, and Mo6+ for Sr 2FeMoO6 remained unchanged with sputtering depth (after 160 s of sputtering), supporting the conclusion that the observed secondary phase (SrMoO4) was formed predominantly on the surface and not in the sub-grain boundaries of the as-grown Sr2FeMoO6 film. The epitaxial growth evolution of Sr2FeMoO6 films of different thickness on substrates of MgO(001), SrTiO3(100) and LaAlO3(100) have also been studied. For each thickness, surface morphology, grain size, film epitaxy, and crystal quality were determined by atomic force microscopy and X-ray diffraction (o-2theta scan and reciprocal space mapping). For thicker films (˜120 nm), high resolution X-ray diffraction studies revealed that SrMoO4 and other parasitic phases tend to forms on SrTiO3 and LaAlO3 substrates, but not on those grown on MgO substrates. As a second part of the project, single-phase CrO2 nanostructured thin films have been grown for the first time directly on MgO(001) by PLD from a metallic Cr target in an O2 environment. X-ray diffraction shows that these films are strained and consist of CrO2 crystallites with two possible epitaxial relationships to the substrate: either CrO 2(110) or CrO2(200) is parallel to MgO(001). X-ray photoemission further confirms that the films are primarily CrO2 covered with a thin CrO3 overlayer, and indicates its complete synthesis

Jalili, Helia

244

Electro- and nonlinear optics of liquid crystals with nano-dopants and nano-structures  

NASA Astrophysics Data System (ADS)

Nano materials are useful materials with interesting optical and electronic properties. When combined with liquid crystals, they can improve the optical performance of liquid crystals. On the other hand, liquid crystals are very versatile materials which can be easily incorporated with nanoscale materials, or encapsulated inside nanoscale structures. Combining nano materials with liquid crystals, and studying the optical properties of these composites for the purpose of discovering new materials for low optical power, high resolution, and fast response, is the driving force behind our research. The motivation of this work is presented in Chapter 1 and a brief introduction of liquid crystals and nano materials is presented in Chapter 2. In Chapter 3, we blended photosensitive cadmium selenide (CdSe) nanorods (7nm in diameter, 40nm in length) inside a nematic liquid crystal system. The effective intensity dependent refractive index coefficients are on the order of 10-2 (cm2/ Watt). This is at least 10 times larger than that of undoped liquid crystals. Most importantly, it is a transient process. We also observed one of the lowest electro-optical (E-O) switching threshold voltages from this doped system Vth = 0.78 ( Volts). It is postulated that the photosensitive CdSe nanorods improved the charge generation and charge transportation, as well as permittivity and conductivity anisotropy, of the liquid crystal system. In Chapter 4, a unique 4-beam holographic method in an umbrella configuration is used to successfully fabricate three dimensional photonic structures within polymer dispersed liquid crystals. The resultant 3D structures exhibit multicolor reflection, and are optically characterized by taking transmission spectrum, as well as Bragg diffraction. An electro-optical switching time of tens of milliseconds is obtained from the structures. This tuning ability is achieved by the encapsulated liquid crystal droplets at the nodes of the structures. The fabrication is a fast, clean process over a large sample area. It is very useful for tunable photonics applications. In addition to providing further detail on these works, I will briefly mention a few future research plans in Chapter 5.

Williams, Yana Zhang

245

Fluctuation electron microscopy studies of complex structured materials  

NASA Astrophysics Data System (ADS)

Fluctuation electron microscopy (FEM) is a hybrid imaging-diffraction technique. This technique is particularly sensitive to paracrystalline structures of dimension 0.5-2 nm, which are difficult to detect by either imaging or diffraction techniques alone. It has been successfully deployed to study paracrystalline structures in amorphous silicon, germanium thin film. This technique has also been used to study metallic glasses and oxide glasses. Until now, FEM has not been used to study disordered geological materials. In this talk we present our FEM studies of shungite, a naturally occurring disordered carbonaceous material, reveal that trace quantities of tightly curved graphene structures such as C60, or fragments of C60, is present in shungite. We also present results from our study of metamict zircon, whose crystal structure is destroyed by self-radiation during naturally occurring ? decay events. Work is in progress to study the structural evolution during the metamictization process.

Zhao, Gongpu; Rougée, Annick; Buseck, Peter; Treacy, Michael

2008-03-01

246

Observations on structural features and characteristics of biological apatite crystals. 9. Observation on dissolution of carious enamel crystals.  

PubMed

In a series of studies to investigate the basic structural features and characteristics of the biological apatite crystals using a transmission electron microscope, we examined the ultrastructure of the human enamel, dentin, and bone crystals through the cross and longitudinal sections at near atomic resolution. Subsequently, using the same approach, we have been able to directly examine the images of the lattice imperfections in the crystal lattices of the human tooth and bone crystals, and the images of the fusion of the crystals. In this research, furthermore, using transmission and scanning electron microscopes, we examined the dissolution of the enamel crystals caused by the carious enamel from the same viewpoint. The material used for the observation of the dissolution of the enamel crystals was obtained from the region which corresponds to the middle layer of the enamel at the portion near the wall of a carious cavity caused by the fissure caries on the occlusal surface of the lower first molars. Small cubes of the materials used for the observation by transmission electron electron microscope were fixed in glutaraldehyde and osmium tetroxide and embedded in epoxy resin using the routine methods. The ultrathin sections were cut with a diamond knife without decalcification. The sections were examined with the HITACHI H-800H type transmission electron microscope operated at 200 kV. Each crystal was observed at an initial magnification of 300,000 times and at a final magnification of 10,000,000 times and over. The material used for the observation by the scanning electron microscope was the fractured surface obtained from the carious enamel. The fractured carious enamel surfaces were coated with carbon and gold and observed with the HITACHI HHS-2R type scanning electron microscope operated at 25 kV. The crystals were observed at a final magnification of 50,000 times. As a result, we have confirmed that the dissolution of the enamel crystals caused by a caries occurs in the units of "hexagonal cell". We sincerely believe that the electron micrographs shown in this report are the first to show the images of the dissolution of the enamel crystals caused by a caries at near atomic resolution. PMID:8137451

Ichijo, T; Yamashita, Y; Terashima, T

1994-03-01

247

Crystal structure of 2-pentyl­oxybenzamide  

PubMed Central

In the title mol­ecule, C12H17NO2, the amide NH2 group is oriented toward the pent­yloxy substituent and an intra­molecular N—H?O hydrogen bond is formed with the pent­yloxy O atom. The benzene ring forms dihedral angles of 2.93?(2) and 5.60?(2)° with the amide group and the pent­yloxy group mean planes, respectively. In the crystal, mol­ecules are linked by pairs of N—H?O hydrogen bonds, forming inversion dimers with their mol­ecular planes parallel, but at an offset of 0.45?(1)?Å to each other. These dimers are ordered into two types of symmetry-related columns extended along the a axis, with the mean plane of one set of dimers in a column approximately parallel to (121) and the other in a column approximately parallel to (1-21). The two planes form a dihedral angle of 85.31?(2)°, and are linked via C—H?O hydrogen bonds and C—H?? inter­actions, forming a three-dimensional framework structure. PMID:25484660

Bugenhagen, Bernhard; Al Jasem, Yosef; Thiemann, Thies

2014-01-01

248

Crystal structure, spectral, thermal and dielectric studies of a new zinc benzoate single crystal  

NASA Astrophysics Data System (ADS)

Single crystals of zinc benzoate with a novel structure were grown in gel media. Sodium metasilicate of gel density 1.04 g/cc at pH 6 was employed to yield transparent single crystals. The crystal structure of the compound was ascertained by single crystal X-ray diffractometry. It was noted that the crystal belongs to monoclinic system with space group P21/c with unit cell parameters a = 10.669(1) Å, b = 12.995(5) Å, c = 19.119(3) Å, and ? = 94.926(3)°. The crystal was seen to possess a linear polymeric structure along b-axis; with no presence of coordinated or lattice water. CHN analysis established the stoichiometric composition of the crystal. The existence of functional groups present in the single crystal system was confirmed by FT-IR studies. The thermal characteristic of the sample was analysed by TGA-DTA techniques, and the sample was found to be thermally stable up to 280 °C. The kinetic and thermodynamic parameters were also determined. UV-Vis spectroscopy corroborated the transparency of the crystal and revealed the optical band gap to be 4 eV. Dielectric studies showed decrease in the dielectric constant of the sample with increase in frequency.

Bijini, B. R.; Prasanna, S.; Deepa, M.; Nair, C. M. K.; Rajendra Babu, K.

2012-11-01

249

Photonic crystals for monitoring fatigue phenomena in steel structures  

NASA Astrophysics Data System (ADS)

This paper introduces the concept and development of a strain sensing system for structural application based on the properties of photonic crystals. Photonic crystals are artificially created periodic structures, usually produced in the thinfilm form, where optical properties are tailored by a periodicity in the refractive index. The idea of using the crystal as a sensor is based on the observation that a distortion in the crystal structure produces a change in the reflected bandwidth. When a photonic crystal is designed to operate in the visible part of the spectrum, a permanent distortion of the film results in a change in its apparent color. This property makes photonic crystals suitable for permanent monitoring of structural elements, as any critical changes in the strain field can be promptly and easily detected by visual inspection. A simple and low-cost example of photonic crystals consists of opals synthesized by vertical deposition. In this contribution we introduce a target application for the fatigue monitoring of wind turbines, and then provide the reader with some basic information concerning modeling of the crystal architecture and fabrication of these structures. Next we discuss their application to strain measurement, specifying how reflection and transmission properties of the opals have to be designed to satisfy the expected strain response of the sensor. Finally, we present the preliminary results of a laboratory validation carried out on thin films applied to a rubber support.

Zonta, Daniele; Chiappini, Andrea; Chiasera, Alessandro; Ferrari, Maurizio; Pozzi, Matteo; Battisti, Lorenzo; Benedetti, Matteo

2009-03-01

250

Structural and Thermoelectric Properties of Tungsten Diselenide Crystals  

NASA Astrophysics Data System (ADS)

Crystals of Tungsten diselenide (WSe2) have been grown by direct vapour transport (DVT) technique using micro processor controlled dual zone horizontal furnace. The chemical composition and structure of grown crystals were confirmed using energy dispersive analysis of X-ray (EDAX) and X-ray diffraction (XRD). In the present investigation thermoelectric power measurements (TEP) have been carried out on the grown crystals. Different electrical transport parameters of semiconductors have been determined and discussed in the paper.

Patel, K. K.; Patel, K. D.; Patel, Mayur; Patel, C. A.; Pathak, V. M.; Srivastava, R.

2011-12-01

251

Crystal and molecular structure of organophosphorus insecticides. 12. Dowco 214  

Microsoft Academic Search

The crystal and molecular structure of Dowco 214 (O,O-dimethyl O-(3,5,6-trichloro-2-pyridyl) phosphorothioate) has been determined by single crystal X-ray techniques. It crystallizes in space group P1 with ..cap alpha.. = 11.598 (2), b = 13.619 (3), c = 8.281 (1) A, ..cap alpha.. = 94.65 (1), ..beta.. = 94.87 (2), and ..gamma.. = 79.97 (2)° with four molecules per unit cell

Debra E. Beckman; Robert A. Jacobson

1979-01-01

252

Computational materials science aided design of glass ceramics and crystal properties (abstract only)  

NASA Astrophysics Data System (ADS)

Today's high tech materials have in many cases highly specialized properties and designed functionalities. Materials parameters like high temperature stability, high stiffness and certain optical properties have to be optimized and in many cases an adaptation to given processes is necessary. Many materials are compounds or layered structures. Thus, surface and interface properties need to be considered as well. At the same time to some extent just a few atomic layers sometimes determine the properties of the material, as is well known in semiconductor and other thin film technologies. Therefore, a detailed understanding of the materials properties at the atomic scale becomes more and more important. In addition many high tech materials have to be of high purity or selective dopant concentrations have to be adjusted to fulfill the desired functionality. Modern materials developments successfully use computational materials science to achieve that goal. Improved software tools and continuously growing computational power allow us to predict macroscopic properties of materials on the basis of microscopic/atomic ab initio simulation approaches. At Schott, special materials, in particular glasses and glass ceramics, are produced for a variety of applications. For a glass ceramic all the above mentioned difficulties for materials development arise. The properties of a glass ceramic are determined by the interplay of crystalline phases embedded in an amorphous glass matrix. For materials development the understanding of crystal structures and their properties, surfaces and interface phenomena, and amorphous systems are necessary, likewise. Each by itself is already a challenging problem. Many crystal phases that are grown within the glass matrix do not exist as single crystals or are difficult to grow in reasonable amounts for experimental investigations. The only way to obtain the properties of these crystalline phases is through 'ab initio' simulations in the computer. In this presentation results of density functional theory (DFT) calculations of various crystal structures, mainly oxides, are discussed. The focus is on the thermomechanical and optical properties. We present elastic properties and the anisotropic Young's modulus for spinel structures, pyrosilicates and further oxides like rutile. Their influence on the stiffness of a resulting glass ceramic is discussed. The thermal expansion of glass ceramics is an important feature and is strongly dependent on the coefficient of thermal expansion (CTE) of the crystalline phases. For selective oxides the calculation of the CTE in the harmonic approximation is presented and a comparison with experiments is given. Optical devices for microlithography use CaF2 crystal as a lens material. The optical properties and the influence of certain impurities in CaF2 are crucial for the performance of such devices. 'Ab initio' simulation helps us here to estimate the formation of defects and color centers. Local density approximation screened exchange calculations for the optical properties of CaF2 are presented as well as DFT simulation results for impurities and defects.

Mannstadt, Wolfgang

2008-02-01

253

Prediction of Phase Diagrams for Hard Materials: Application to Boron Crystals  

NASA Astrophysics Data System (ADS)

Hard materials and refractory materials, such as diamond, are generally stable and have high melting points. The phase diagrams of these materials seem to be relatively simple. However, recent progress of high-pressure experiments along with theoretical predictions by density-functional theoretical (DFT) methods has disclosed the richness of new structures, which has attracted the attention of material researchers. An elemental crystal of boron is an extreme case; there are many polymorphic modifications, and it is only recently that the phase diagram has been established. In the course of studying the phase diagram, a new structure of the -phase has been discovered. Now, we have to admit that hard materials are rich sources for materials research. Many metastable phases are hidden behind the widely accepted phase diagrams. How to discover these hidden phases is one of the central issues for materials research. In this paper, experiences with predicting the phase diagram of boron by a theoretical approach are described and impacts on materials research, by taking superconductivity research as a working example, are shown. A combination of the microscopic method of DFT and the macroscopic approach of thermodynamics is an extremely powerful tool.

Shirai, Koun

2014-10-01

254

Novel photonic crystal cavities and related structures.  

SciTech Connect

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.

Luk, Ting Shan

2007-11-01

255

Computational study of the structure and mechanical properties of the molecular crystal rdx  

NASA Astrophysics Data System (ADS)

Molecular crystals constitute a class of materials commonly used as active pharmaceutical ingredients, energetic and high explosive materials. Like simpler crystalline materials, they possess a repeating lattice structure. However, the complexity of the structure -- due to having several entire molecules instead of atoms at each lattice site -- significantly complicates the relationship between the crystal structure and mechanical properties. Of particular interest to molecular crystals are the mechanically activated processes initiated by large deformations. These include polymorph transitions, slip deformation, cleavage fracture, or the transition to disordered states. Activation of slip systems is generally the preferred mode of deformation in molecular crystals because the long range order of the crystal and its associated properties are maintained. These processes change the crystal structure and affect the physiological absorption of advanced pharmaceutical ingredients and the decomposition of high explosives. This work used molecular dynamics to study the energetic molecule RDX, C3H6N6O6, as a model molecular crystal that is a commonly used military high explosive. Molecular dynamics is used to determine the crystal response to deformation by determination of elastic constants, polymorph transitions, cleavage properties, and energy barriers to slip. The cleavage and the free surface energy are determined through interface decohesion simulations and the attachment energy method. The energy barriers to slip are determined through the generalized stacking fault (GSF) procedure. To account for the steric contributions and elastic shearing due to the presence of flexible molecules, a modified calculation procedure for the GSF energy is proposed that enables the distinction of elastic shear energy from the energy associated with the interfacial displacement discontinuity at the slip plane. The unstable stacking fault energy from the GSF simulations is compared to the free surface energy to differentiate cleavage and slip planes. The results are found to be largely in agreement with available experimental data.

Munday, Lynn

256

Crystal Structure, Physical Properties, and Electrochemistry of Copper Substituted LiFePO4 Single Crystals  

E-print Network

indicate that the dark brown color originates from interionic d-d transitions. A part of the lithium ions phosphate, with the olivine structure, has been synthesized hydrothermally as dark-brown single crystals

Ceder, Gerbrand

257

The crystal structure of SnP3 and a note on the crystal structure of GeP3  

Microsoft Academic Search

SnP3 crystallizes in the trigonal space group R3m with six formula units in a unit cell of dimensions a = 7.378Å and c = 10.512Å. The detailed atomic arrangement has been determined from three-dimensional single crystal X ray data. The structure is characterized as a layer structure related to the As-type structure (A7). The identical layers consist of puckered P6

Jan Gullman; Olle Olofsson

1972-01-01

258

Band structures of bilayer radial phononic crystal plate with crystal gliding  

NASA Astrophysics Data System (ADS)

Lamb wave propagation in bilayer radial phononic crystal plate with crystal gliding is investigated. Axial symmetric model in cylindrical coordinate is applied to the bilayer radial phononic crystal plate for band structure calculation and transmission spectra. Gliding in radial direction and direction vertical to plate thickness is analyzed to modulate band gaps. Physical mechanism of gliding effects on radial phononic crystal plate is also studied with displacement fields of super cells. Numerical results show that crystal gliding both in radial direction and direction vertical to plate thickness can significantly tune omnidirectional band gaps. New lower band gaps occur and attenuation areas in transmission spectra are in good agreement with gaps of band structure calculation. Band structure evolution together with eigenmodes indicate that gliding effect converts lamb wave modes resulting in separations or interactions of adjacent bands to open new gaps or close the original ones. In addition, band gaps' sensitivity to crystal gliding is also investigated. Higher gaps are more sensitive to crystal gliding in thickness direction, and lowest gap extends in the map. Crystal gliding in radial direction can open new lowest order gap and open or close another two higher gaps, while the fourth gap is insensitive to it. The omnidirectional band gaps properties have potential application in acoustic device with isotropic gap characters.

Ma, Ting; Chen, Tianning; Wang, Xiaopeng; Li, Yinggang; Wang, Peng

2014-09-01

259

Photonic crystals based on opals and inverse opals: synthesis and structural features  

NASA Astrophysics Data System (ADS)

Methods of synthesis of photonic crystals based on opals and inverse opals are considered. Their structural features are discussed. Data on different types of structural defects and their influence on the optical properties of opaline materials are systematized. The possibilities of investigation of structural defects by optical spectroscopy, electron microscopy, microradian X-ray diffraction, laser diffraction and using an analysis of Kossel ring patterns are described. The bibliography includes 253 references.

Klimonsky, S. O.; Abramova, Vera V.; Sinitskii, Alexander S.; Tretyakov, Yuri D.

2011-12-01

260

Framework-Type Determination for Zeolite Structures in the Inorganic Crystal Structure Database  

NASA Astrophysics Data System (ADS)

In this work a structural characterization of zeolite crystals is performed by identifying the framework type to which each zeolite belongs. The framework type is assigned for 1433 zeolite database entries in the FIZ/NIST Inorganic Crystal Structure Database (ICSD) populating 95 framework types. These entries correspond to both natural and synthetic zeolites. Each ICSD entry is based on published work containing crystallographic information of the zeolite crystalline structure and some physical and chemical data. Today, the Structure Commission of the International Zeolite Association recognizes crystalline materials as belonging to the "zeolite" family only if they possess one of the approved framework types by the organization. Such information is of fundamental importance for identifying zeolites, for reference, for zeolite standards, for supporting the discovery of new zeolites, and for crystalline substance selection based on application. Unfortunately, framework-type information is not contained in the ICSD records. The long term goal of this work is filling such gap. Although the ICSD contains an extensive collection of zeolites, inclusion of zeolites belonging to the 191 accepted framework types could substantially expand such collection. The structural determination was achieved via several structural analysis methods based on numerical-computer implementations.

Yang, Shujiang; Lach-hab, Mohammed; Vaisman, Iosif I.; Blaisten-Barojas, Estela; Li, Xiang; Karen, Vicky L.

2010-09-01

261

Gallium arsenide single crystal solar cell structure and method of making  

NASA Technical Reports Server (NTRS)

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.

Stirn, Richard J. (Inventor)

1983-01-01

262

Prediction and Observation of Crystal Structures of Oppositely Charged Colloids  

NASA Astrophysics Data System (ADS)

We studied crystal structures in mixtures of large and small oppositely charged spherical colloids with size ratio 0.31 using Monte Carlo simulations and confocal microscopy. We developed an interactive method based on simulated annealing to predict new binary crystal structures with stoichiometries from 1 to 8. Employing these structures in Madelung energy calculations using a screened Coulomb potential, we constructed a ground-state phase diagram, which shows a remarkably rich variety of crystals. Our phase diagram displays colloidal analogs of simple-salt structures and of the doped fullerene C60 structures, but also novel structures that do not have an atomic or molecular analog. We found three of the predicted structures experimentally, which provides confidence that our method yields reliable results.

Hynninen, A.-P.; Christova, C. G.; van Roij, R.; van Blaaderen, A.; Dijkstra, M.

2006-04-01

263

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

SciTech Connect

Acquiring large nonlinear optical (NLO) efficient organic material is essential for the development of optoelectronics and photonic devices. Chalcone is the donor - ? - acceptor - ? - donor (D-?-A-?-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.

Karthi, S., E-mail: girijaeaswaradas@gmail.com; Girija, E. K., E-mail: girijaeaswaradas@gmail.com [Department of Physics, Periyar University, Salem - 636011 (India)

2014-04-24

264

Structures and materials technology for hypersonic aerospacecraft  

NASA Technical Reports Server (NTRS)

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.

Mccomb, Harvey G., Jr.; Murrow, Harold N.; Card, Michael F.

1990-01-01

265

Crystal structure and physicochemical properties of doped lanthanum manganites  

NASA Astrophysics Data System (ADS)

Substituted lanthanum-strontium manganites La0.7Sr0.3Mn0.9Me0.1O3 ± ? (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 ± ? oxides. It is shown that in the range 298-1023 K in air, La0.7Sr0.3Mn0.9Me0.103 ± ? 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 ± ? oxides. The conductivity of La0.7Sr0.3Mn0.9Me0.103 ± ? 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 ± ?. The chemical stability of iron-substituted manganite La0.7Sr0.3Mn0.9Fe0.1O3 ± ? is studied with respect to the electrolyte material.

Aksenova, T. V.; Gavrilova, L. Ya.; Cherepanov, V. A.

2012-12-01

266

Determination of channeling perspectives for complex crystal structures  

SciTech Connect

Specification of the atomic arrangement for axes and planes of high symmetry is essential for crystal alignment using Rutherford backscattering and for studies of the lattice location of impurities in single crystals. By rotation of an inscribed orthogonal coordinate system, a visual image for a given perspective of a crystal structure can be specified. Knowledge of the atomic arrangement permits qualitative channeling perspectives to be visualized and calculation of continuum potentials for channeling. Channeling angular-yield profiles can then be analytically modeled and, subsequently, shadowing by host atoms of positions within the unit cell predicted. Software to calculate transformed atom positions for a channeling perspective in a single crystal are described and illustrated for the spinel crystal structure.

Allen, W.R.

1993-03-01

267

Teaching Mineralogy with Crystal Structure Databases and Visualization Software  

NSDL National Science Digital Library

This resource collection provides information on how to incorporate crystal structure databases and 3-D visualization software into undergraduate mineralogy courses. Features include background information for teachers on how to teach with data, models, and visualizations; commentary on the benefits of physical versus virtual models; and a set of links to online crystal structure databases. There are also links to visualization software, tutorials, and example exercises and activities.

Kent Ratajeski

2002-01-01

268

HSCT materials and structures: An MDC perspective  

NASA Technical Reports Server (NTRS)

The key High Speed Civil Transport (HSCT) features which control the materials selection are discussed. Materials are selected based on weight and production economics. The top-down and bottoms-up approaches to material selection are compared for the Mach 2.4 study baseline aircraft. The key materials and structures related tasks which remain to be accomplished prior to proceeding with the building of the HSCT aircraft are examined.

Sutton, Jay O.

1992-01-01

269

Materials and structures/ACEE  

NASA Technical Reports Server (NTRS)

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.

1981-01-01

270

STRUCTURAL ENGINEERING, MECHANICS AND MATERIALS  

E-print Network

evaluation/optics laboratory · A laser scanning confocal microscope · Numerous high-performance workstations and mechanics, high-performance materials, computer-aided engineering, and intelligent engi- neering learning of companies worldwide; cladding effects on, and hybrid control of, the response of tall buildings

Wang, Yuhang

271

Recent global trends in structural materials research  

NASA Astrophysics Data System (ADS)

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 materials and fundamental research on structure-property relationships. We are grateful to the authors who contributed to cover these issues, and sincerely hope that our readers will expand their knowledge of emerging international research within the field of structural materials.

Murakami, Hideyuki; Ohmura, Takahito; Nishimura, Toshiyuki

2013-02-01

272

Computational studies of bioceramic crystals and related materials  

NASA Astrophysics Data System (ADS)

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 environment. The effect has been to significantly reduce the human time consumed at every stage of a project from the initial concept through to the creation of publication quality figures.

Rulis, Paul Michael

273

Fractal structure of the equilibrium crystal shape S. E. Burkov  

E-print Network

317 Fractal structure of the equilibrium crystal shape S. E. Burkov Landau Institute décroît avec la distance plus rapidement que r-4. Nous montrons que la surface du cristal a une structure continue aux arêtes. Le bord d'une face a également une structure fractale. Elle consiste en un nombre

Paris-Sud XI, Université de

274

The crystal structure of faustite and its copper analogue turquoise  

Microsoft Academic Search

The crystal structure of faustite, ZnAI6(P04MOHhAH20, was determined using single-crystal data (Mo-KIX X-radiation, CCD area detector, 1624 unique reflections, RI = 4.91 %, wR2 = 9.23%), and compared with results of a reinvestigation of the structure of its copper analogue turquoise, CuAI6(P04MOH)gAH20 (2737 unique reflections, RI = 2.81%, wR2 = 6.90%). Both are isostructural and crystallize in space group PI,

U. Kolitsch; G. Giester

2000-01-01

275

Quantitative crystal structure descriptors from multiplicative congruential generators.  

PubMed

Special types of number-theoretic relations, termed multiplicative congruential generators (MCGs), exhibit an intrinsic sublattice structure. This has considerable implications within the crystallographic realm, namely for the coordinate description of crystal structures for which MCGs allow for a concise way of encoding the numerical structural information. Thus, a conceptual framework is established, with some focus on layered superstructures, which proposes the use of MCGs as a tool for the quantitative description of crystal structures. The multiplicative congruential method eventually affords an algorithmic generation of three-dimensional crystal structures with a near-uniform distribution of atoms, whereas a linearization procedure facilitates their combinatorial enumeration and classification. The outlook for homometric structures and dual-space crystallography is given. Some generalizations and extensions are formulated in addition, revealing the connections of MCGs with geometric algebra, discrete dynamical systems (iterative maps), as well as certain quasicrystal approximants. PMID:22338652

Hornfeck, Wolfgang

2012-03-01

276

Crystal structure control in Au-free self-seeded InSb wire growth.  

PubMed

In this work we demonstrate experimentally the dependence of InSb crystal structure on the ratio of Sb to In atoms at the growth front. Epitaxial InSb wires are grown by a self-seeded particle assisted growth technique on several different III-V substrates. Detailed investigations of growth parameters and post-growth energy dispersive x-ray spectroscopy indicate that the seed particles initially consist of In and incorporate up to 20 at.% Sb during growth. By applying this technique we demonstrate the formation of zinc-blende, 4H and wurtzite structure in the InSb wires (identified by transmission electron microscopy and synchrotron x-ray diffraction), and correlate this sequential change in crystal structure to the increasing Sb/In ratio at the particle-wire interface. The low ionicity of InSb and the large diameter of the wire structures studied in this work are entirely outside the parameters for which polytype formation is predicted by current models of particle seeded wire growth, suggesting that the V/III ratio at the interface determines crystal structure in a manner well beyond current understanding. These results therefore provide important insight into the relationship between the particle composition and the crystal structure, and demonstrate the potential to selectively tune the crystal structure in other III-V compound materials as well. PMID:21346304

Mandl, Bernhard; Dick, Kimberly A; Kriegner, Dominik; Keplinger, Mario; Bauer, Günther; Stangl, Julian; Deppert, Knut

2011-04-01

277

Biomimetic photonic materials with tunable structural colors.  

PubMed

Nature is a huge gallery of art involving nearly perfect structures and forms over the millions of years developing. Inspiration from natural structures exhibiting structural colors is first discussed. We give some examples of natural one-, two-, and three-dimensional photonic structures. This review article presents a brief summary of recent progress on bio-inspired photonic materials with variable structural colors, including the different facile and efficient routes to construct the nano-architectures, and the development of the artificial variable structural color photonic materials. Besides the superior optical properties, the excellent functions such as robust mechanical strength, good wettability are also mentioned, as well as the technical importance in various applications. This review will provide significant insight into the fabrication, design and application of the structural color materials. PMID:23816221

Xu, Jun; Guo, Zhiguang

2013-09-15

278

Dynamics, crystallization and structures in colloid spin coating  

E-print Network

Spin coating is an out-of-equilibrium technique for producing polymer films and colloidal crystals quickly and reproducibly. In this review, we present an overview of theoretical and experimental studies of the spin coating of colloidal suspensions. The dynamics of the spin coating process is discussed first, and we present insights from both theory and experiment. A key difference between spin coating with polymer solutions and with monodisperse colloidal suspensions is the emergence of long range (centimeter scale) orientational correlations in the latter. We discuss experiments in different physical regimes that shed light on the many unusual partially-ordered structures that have long-range orientational order, but no long-range translational order. The nature of these structures can be tailored by adding electric or magnetic fields during the spin coating procedure. These partially-ordered structures can be considered as model systems for studying the fundamentals of poorly crystalline and defect-rich solids, and they can also serve as templates for patterned and/or porous optical and magnetic materials.

Moorthi Pichumani; Payam Bagheri; Kristin M. Poduska; Wenceslao Gonzalez-Vinas; Anand Yethiraj

2013-01-10

279

Crystal and magnetic structures of hexagonal YMnO3.  

PubMed

The available data on the structural and magnetic transitions in multiferroic hexagonal YMnO3 have been reviewed, first making use of the computer programs from the group theoretical ISOTROPY software suite to list possible crystal and magnetic structures, then taking into account the capability of neutron diffraction and other physical methods to distinguish them. This leads to a clear view of the transformation sequence, as follows. Hexagonal YMnO3 is paraelectric in P63/mmc at elevated temperatures, and undergoes a single structural transition on cooling through 1250?K to a ferrielectric phase in P63cm that is retained through room temperature. At a much lower temperature, 70?K, there is a magnetic transition from paramagnetic to a triangular antiferromagnetic arrangement, most likely with symmetry P63'cm'. Comment is made on the unusual coupling of ferroelectric and magnetic domains reported to occur in this material, as well as on the so-called `giant magneto-elastic' effect. PMID:24253077

Howard, Christopher J; Campbell, Branton J; Stokes, Harold T; Carpenter, Michael A; Thomson, Richard I

2013-12-01

280

In situ studies of a platform for metastable inorganic crystal growth and materials discovery  

PubMed Central

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

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

281

Structural and Spectroscopic Studies of the Reentrant Optically Isotropic Phase of an Azobenzene Smectic Liquid Crystal  

NASA Astrophysics Data System (ADS)

We have previously reported a highly unusual phase sequence in an azobenzene liquid crystal material. Upon cooling from the isotropic melt, the material W470 exhibits SmA* and SmC* phases before forming an optically isotropic phase (Iso2). X-ray scattering studies preclude the possibility of a cubic crystal structure for the Iso2 phase. Recently, we discovered that the material forms a gel in an organic solvent and that the gel preserves some of the infra red and x-ray scattering properties that are unique to the Iso2 phase. We report the results of x-ray scattering, freeze fracture microscopy, and Fourier transform infrared spectroscopy on both the neat material and the gels of W470 in order to elucidate the structure in the Iso2 phase. This work supported by NSF MRSEC Grant DMR-0213918 and NSF Grant DMR-0072989.

Coleman, D.; Jones, C.; Fernsler, J.; Hough, L.; Spannuth, M.; Glaser, M.; Clark, N.; Chang, C.; Lanham, K.; Eshdat, L.; Walba, D.

2004-03-01

282

Ethylenediaminium di(2-nitrophenolate) single crystals as materials for optical second harmonic generation  

NASA Astrophysics Data System (ADS)

An organic second harmonic generation (SHG) active material, ethylenediaminium di(2-nitrophenolate) (EDA2NP) was synthesized through proton transfer reaction. Good quality single crystals of dimension 6×4×2 mm3 were grown by solvent evaporation method using ethanol as a solvent for the first time in literature. The lattice parameters of the grown crystals were determined by X-ray diffraction studies. Fourier Transform Infra Red (FT-IR) spectrum was recorded to identify the presence of various functional groups and the molecular structure was confirmed by nuclear magnetic resonance (NMR) spectrum. Thermal analyses of the grown crystal were carried out using thermo gravimetric-differential thermal analysis (TG-DTA) and differential scanning calorimetry (DSC) curves. Optical (UV-vis-NIR) analysis shows that the grown crystals were found to be transparent (450-2500 nm) in the entire visible region. The existence of second harmonic generation signals was observed by using Nd:YAG laser with fundamental wavelength of 1064 nm.

Thangaraj, M.; Ravi, G.; Sabari Girisun, T. C.

2014-09-01

283

Spectroscopic and structural studies of L-arginine doped Potassium Dihydrogen Phosphate crystals  

NASA Astrophysics Data System (ADS)

We report in this study the spectroscopic and structural characterization of standard and L-arginine doped potassium dihydrogen phosphate crystals synthesized by a solution growth technique. The infrared absorption and Raman results demonstrate chemical functionalization between the amino (NH3^+) groups of the organic material and the phosphate units of the inorganic crystals. This affirmation, which also implies the achievement of successful doping, is supported by the existence of extra vibrational lines in the IR and Raman spectra of L-arginine doped potassium dihydrogen phosphate crystals; these vibrational lines exhibit shifting towards lower frequencies as compared with the characteristic bands of L-arginine. Incorporation of the amino acid into the structure of the inorganic material is revealed by X-ray diffraction results also, where the shifting of diffraction lines and the appearance of a new one are observed.

Govani, Jayesh; Botez, Cristian; Durrer, William; Manciu, Felicia

2009-03-01

284

Submicrometer Single Crystal Diffractometry for Highly Accurate Structure Determination  

NASA Astrophysics Data System (ADS)

Submicrometer single crystal diffractometry for highly accurate structure determination was developed using the extremely stable and highly brilliant synchrotron radiation from SPring-8. This was achieved using a microbeam focusing system and the submicrometer precision low-eccentric goniometer system. We demonstrated the structure analyses with 2×2×2 ?m3 cytidine, 600×600×300 nm3 BaTiO3, and 1×1×1 ?m3 silicon. The observed structure factors of the silicon crystal were in agreement with the structure factors determined by the Pendellösung method and do not require absorption and extinction corrections.

Yasuda, Nobuhiro; Fukuyama, Yoshimitsu; Toriumi, Koshiro; Kimura, Shigeru; Takata, Masaki

2010-06-01

285

Submicrometer Single Crystal Diffractometry for Highly Accurate Structure Determination  

SciTech Connect

Submicrometer single crystal diffractometry for highly accurate structure determination was developed using the extremely stable and highly brilliant synchrotron radiation from SPring-8. This was achieved using a microbeam focusing system and the submicrometer precision low-eccentric goniometer system. We demonstrated the structure analyses with 2x2x2 {mu}m{sup 3} cytidine, 600x600x300 nm{sup 3} BaTiO{sub 3}, and 1x1x1 {mu}m{sup 3} silicon. The observed structure factors of the silicon crystal were in agreement with the structure factors determined by the Pendelloesung method and do not require absorption and extinction corrections.

Yasuda, Nobuhiro; Fukuyama, Yoshimitsu; Kimura, Shigeru [Japan Synchrotron Radiation Research Institute, 1-1-1 Kouto, Sayo, Sayo, Hyogo 679-5198 (Japan); Japan Science and Technology Agency, CREST, 5, Sanbancho, Chiyoda, Tokyo 102-0075 (Japan); Toriumi, Koshiro [Japan Science and Technology Agency, CREST, 5, Sanbancho, Chiyoda, Tokyo 102-0075 (Japan); University of Hyogo, 3-2-1 Kouto, Kamigori, Ako, Hyogo 678-1297 (Japan); Takata, Masaki [Japan Synchrotron Radiation Research Institute, 1-1-1 Kouto, Sayo, Sayo, Hyogo 679-5198 (Japan); Japan Science and Technology Agency, CREST, 5, Sanbancho, Chiyoda, Tokyo 102-0075 (Japan); RIKEN SPring-8 Center, Harima Institute, 1-1-1 Kouto, Sayo, Sayo, Hyogo 679-5148 (Japan)

2010-06-23

286

Computational Study of the Structure and Mechanical Properties of the Molecular Crystal RDX .  

E-print Network

??Molecular crystals constitute a class of materials commonly used as active pharmaceutical ingredients, energetic and high explosive materials. Like simpler crystalline materials, they possess a… (more)

Munday, Lynn Brendan

2011-01-01

287

Mechanics of Materials and Structures  

E-print Network

elements. This work was supported by the ONR MURI program on Blast Resistant Structures through of an annular shear crack. In parallel, a numerical model of dynamic deformation and rupture has been employed and slap into the bottom face. Keywords: sandwich panels, dynamic rupture, projectile penetration, finite

Zok, Frank

288

Composite materials for space structures  

NASA Technical Reports Server (NTRS)

The use of advanced composites for space structures is reviewed. Barriers likely to limit further applications of composites are discussed and highlights of research to improve composites are presented. Developments in composites technology which could impact spacecraft systems are reviewed to identify technology needs and opportunities.

Tenney, D. R.; Sykes, G. F.; Bowles, D. E.

1985-01-01

289

Ultrafast characterization of phase-change material crystallization properties in the melt-quenched amorphous phase.  

PubMed

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

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

290

Crystal structure prediction for cyclotrimethylene trinitramine (RDX) from first principles.  

PubMed

Crystal structure prediction and molecular dynamics methods were applied to the cyclotrimethylene trinitramine (RDX) crystal to explore the stability rankings of various polymorphs using a recently developed nonempirical potential energy function that describes the RDX dimer interactions. The energies of 500 high-density structures resulting from molecular packing were minimized and the 14 lowest-energy structures were subjected to isothermal-isostress molecular dynamics (NsT-MD) simulations. For both crystal structure prediction methods and molecular dynamics simulations, the lowest-energy polymorph corresponded to the experimental structure; furthermore, the lattice energy of this polymorph was lower than that of the other polymorphs by at least 1.1 kcal mol(-1). Crystal parameters and densities of the low-energy crystal produced by the NsT-MD simulations matched those of the experimental crystal to within 1% of density and cell edge lengths and 0.01 degrees of the cell angle. The arrangement of the molecules within the time-averaged unit cell were in equally outstanding agreement with experiment, with the largest deviation of the location of the molecular mass centers being less than 0.07 A and the largest deviation in molecular orientation being less than 2.8 degrees . NsT-MD simulations were also used to calculate crystallographic parameters as functions of temperature and pressure and the results were in a reasonable agreement with experiment. PMID:19551222

Podeszwa, Rafal; Rice, Betsy M; Szalewicz, Krzysztof

2009-07-14

291

Energy absorption of composite material and structure  

NASA Technical Reports Server (NTRS)

Results are presented from a joint research program on helicopter crashworthiness conducted by the U.S. Army Aerostructures Directorate and NASA Langley. Through the ongoing research program an in-depth understanding has been developed on the cause/effect relationships between material and architectural variables and the energy-absorption capability of composite material and structure. Composite materials were found to be efficient energy absorbers. Graphite/epoxy subfloor structures were more efficient energy absorbers than comparable structures fabricated from Kevlar or aluminum. An accurate method of predicting the energy-absorption capability of beams was developed.

Farley, Gary L.

1987-01-01

292

STRUCTURE NOTE Crystal Structure of Gene Locus At3g16990 from  

E-print Network

STRUCTURE NOTE Crystal Structure of Gene Locus At3g16990 from Arabidopsis thaliana Paul G. Blommel thaliana was given a suitable score for study, with the only major demerits being a large cysteine residue, we report the crystal structure of the protein from Arabidopsis thaliana gene locus At3g16990

Rayment, Ivan

293

Crystal growth of hybrid nonlinear optical materials: 2-amino-5-nitropyridinium dihydrogenphosphate and dihydrogenarsenate  

Microsoft Academic Search

The 2-amino-5-nitropyridinium dihydrogenphosphate and dihydrogenarsenate crystals (2A5NPDP and 2A5NPDAs) are promising hybrid (organic-inorganic) materials for nonlinear optical devices. Their synthesis and crystal growth conditions from solution were optimized in order to obtain high quality and large crystals for optical studies. The crystal morphology is dependent of the solvent nature (H3XO4 with X = P, As or CH3COOH acidic solutions), supersaturation,

J. Zaccaro; B Capelle; A Ibanez

1997-01-01

294

Crystal structure of a new modification of lithium vanadate Li3(V,P)O4  

NASA Astrophysics Data System (ADS)

The crystal structure of a new phase of lithium vanadate, phosphate Li3(V,P)O4 obtained by hydrothermal synthesis in the Li3PO4-Li2CO3-V2O5-H2O system, is studied by X-ray diffraction ( R = 0.0298): a = 6.3050(12), b = 10.921(2), and c = 4.9450(10)Å; space group Pbn21, Z = 4, and ?calc = 2.543 g/cm3. Specific crystal chemical features of the new compound are analyzed in comparison with related structures having three-dimensional tetrahedral frameworks that offer promise as anode materials in lithiumion batteries.

Yakovleva, E. V.; Yakubovich, O. V.; Dimitrova, O. V.

2014-09-01

295

Vanadium-doped lithium thiochromite - Properties, crystal structure and electrochemical performance in rechargeable Li cells  

NASA Astrophysics Data System (ADS)

The physicochemical properties and crystal structure of vanadium-doped lithium thiochromite, produced by thermal synthesis in a sulfur melt and a subsequent delithiation in oxygen-containing aqueous suspension, are described. The compound is characterized by a rigid crystal structure, which can sustain the mechanical tensions developed during lithium intercalation and deintercalation upon cycling. The electrochemical performance of this compound as cathode material in lithium secondary cells, specific capacity of 0.15-0.16 mA h/g, mid-discharge voltage of 2.5 V, and cycling efficiency above 99 percent, make it attractive for practical applications.

Moshtev, R.; Geronov, Y.; Balkanov, I.; Puresheva, B.

1991-03-01

296

Predicting inclusion behaviour and framework structures in organic crystals.  

PubMed

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

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

2009-12-01

297

Structural characteristics and second order nonlinear optical properties of borate crystals  

E-print Network

Structural characteristics and second order nonlinear optical properties of borate crystals D. Xue optical (NLO) responses of some typical borate crystals with various crystal structures have been the reported inorganic crystal structures there are in total only 15% of noncentrosymmetric structure

Osnabrück, Universität

298

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

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.

Matsuura, Kaoru; Muto, Hachizo; Nunome, Keichi (Government Industrial Research Inst., Nagoya (Japan))

1991-11-14

299

Plastics as structural materials for aircraft  

NASA Technical Reports Server (NTRS)

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.

Kline, G M

1937-01-01

300

Development of Measurement System for Three-Dimensional Structure of Ice Crystals in Raw Beef Samples  

NASA Astrophysics Data System (ADS)

Micro-Slicer Image Processing System (MSIPS) has been developed for measuring the three-dimensional(3-D) structure and distribution of ice crystals formed in biological materials. The system has functions to reconstruct the 3-D image based on the image data of exposed cross sections obtained by multi-slicing of a frozen sample with the minimum thickness of 1?m and to display the internal structure as well as an arbitrary cross section of the sample choosing observation angles. The effects of freezing conditions on the morphology and distribl1tion of ice crystals were demonstrated quantitatively from the observations of raw beef stained by fluorescent indicator. The 3-D image of the sample demonstrated that the growth of ice columns was restricted by the intrinsic structure of muscle fibers. The proposed method provided a new tool to investigate the effects of freezing conditions on the size, morphology and distribution of ice crystals.

Do, Gab-Soo; Sagara, Yasuyuki; Tabata, Mizuho; Kudoh, Ken-Ichi; Higuchi, Toshiro

301

Rheology, microrheology and structure of soft materials  

Microsoft Academic Search

We study the relationship between the bulk rheological properties and the micron-scale structure and rheology of different types of soft materials. The materials studied are Laponite, a colloidal clay suspension; Carbopol, a dispersion of microgel particles; hydroxyethyl cellulose, a linear polymer solution; and hydrophobically modified hydroxyethyl cellulose, an associative polymer. Bulk properties are measured using conventional shear rheometry. The micron-scale

Felix K. Oppong

2009-01-01

302

Pericentriolar material structure and dynamics  

PubMed Central

A centrosome consists of two barrel-shaped centrioles embedded in a matrix of proteins known as the pericentriolar material (PCM). The PCM serves as a platform for protein complexes that regulate organelle trafficking, protein degradation and spindle assembly. Perhaps most important for cell division, the PCM concentrates tubulin and serves as the primary organizing centre for microtubules in metazoan somatic cells. Thus, similar to other well-described organelles, such as the nucleus and mitochondria, the cell has compartmentalized a multitude of vital biochemical reactions in the PCM. However, unlike these other organelles, the PCM is not membrane bound, but rather a dynamic collection of protein complexes and nucleic acids that constitute the organelle's interior and determine its boundary. How is the complex biochemical machinery necessary for the myriad centrosome functions concentrated and maintained in the PCM? Recent advances in proteomics and RNAi screening have unveiled most of the key PCM components and hinted at their molecular interactions ( table 1). Now we must understand how the interactions between these molecules contribute to the mesoscale organization and the assembly of the centrosome. Among outstanding questions are the intrinsic mechanisms that determine PCM shape and size, and how it functions as a biochemical reaction hub. PMID:25047613

Woodruff, Jeffrey B.; Wueseke, Oliver; Hyman, Anthony A.

2014-01-01

303

The crystal structure of some rhenium and technetium dichalcogenides  

Microsoft Academic Search

The crystal structures of ReSe., ReS., ReSSe and TeS2 are determined using single crystal X-ray diffraction. The compounds are triclinic with space groupPl. ReSe., ReS, and ReSSe have a distorted CdCl2-type structure: TeS2 has a distorted Cd(OH)-type structure. In the case of ReS, there are two sandwiches in the unit cell, related by symmetry centers. The other compounds have one

H.-J. Lamfers; A. Meetsma; G. A. Wiegers; J. L. de Boer

1996-01-01

304

Crystal structure solution from experimentally determined atomic pair distribution functions  

Microsoft Academic Search

The paper describes an extension of the Liga algorithm for structure solution from atomic pair distribution function (PDF), to handle periodic crystal structures with multiple elements in the unit cell. The procedure is performed in 2 separate steps - at first the Liga algorithm is used to find unit cell sites consistent with pair distances extracted from the experimental PDF.

Pavol Juhas; Luke Granlund; Saurabh R. Gujarathi; Phillip M. Duxbury; Simon J. L. Billinge

2010-01-01

305

Nitric Oxide Myoglobin: Crystal Structure and Analysis of Ligand Geometry  

E-print Network

Nitric Oxide Myoglobin: Crystal Structure and Analysis of Ligand Geometry Eric Allen Brucker,1 John School of Medicine, Cleveland, Ohio ABSTRACT The structure of the ferrous nitric oxide form of native oxide ligand is bent with respect to the heme plane: the Fe-N-O angle is 112°. This angle is smaller

Phillips, George N. Jr.

306

Formation, structure, and crystallization of Al-rich metallic glasses  

Microsoft Academic Search

The formation, structure, and the crystallization of Al85YxNi15?x are studied using x-ray diffraction and differential scanning calorimetry. The results show two distinct glasses depending on composition. Y-rich glasses (x?8) are homogeneous with a well-defined glass transition. The x-ray diffraction patterns have a single main peak. These glasses crystallize through a nucleation and growth process. Y-poor glasses (x<8) do not show

R. Sabet-Sharghi; Z. Altounian; W. B. Muir

1994-01-01

307

Fabrication of large binary colloidal crystals with a NaCl structure  

PubMed Central

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 (?0.002 kBT). 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. PMID:19805259

Vermolen, E. C. M.; Kuijk, A.; Filion, L. C.; Hermes, M.; Thijssen, J. H. J.; Dijkstra, M.; van Blaaderen, A.

2009-01-01

308

A crystal plasticity materials constitutive model for polysynthetically-twinned ?TiAl + ? 2 Ti 3 Al single crystals  

Microsoft Academic Search

Deformation behavior of polysynthetically-twinned lamellar ?-TiAl + ?2-Ti3Al single crystals has been analyzed using a three-dimensional, isothermal, rate-dependent, large-strain, crystal-plasticity based materials constitutive model. Within the model it is assumed that plastic deformation parallel to the ?-TiAl\\/?2-Ti3Al lamellar boundaries is controlled by the softer ?-TiAl phase while deformation which contains a component normal to these boundaries is dominated by the

M. Grujicic; S. Batchu

2001-01-01

309

Composite material characterization for large space structures.  

NASA Technical Reports Server (NTRS)

A program phase to characterize advanced composite materials for a large reflector support truss on the ATS F & G spacecraft is described. The selection of a Hercules Incorporated, 2002M graphite fiber reinforced epoxy material was based on criteria of spacecraft system requirements and the potential of this material to meet these requirements. The objective of this phase was to develop materials data required for development, design, fabrication, test, and flight of a graphite-fiber, reinforced-plastic spacecraft structure. Testing within a temperature range from -300 F to +200 F covered the generation of data for physical, mechanical, thermophysical, and space environmental properties for the selected material. Additional testing covered adhesive bonded joint materials within the temperature ranges of the spacecraft environment. Descriptions of the spacecraft, reflector support truss, design, requirements, materials, tests, and developed data are presented.

Macneill, C. E.

1972-01-01

310

New crystal structural families of lanthanide chloride alcohol/water complexes  

SciTech Connect

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.

Chakoumakos, Bryan C [ORNL; Custelcean, Radu [ORNL; Ramey, Joanne Oxendine [ORNL; Boatner, Lynn A [ORNL

2012-01-01

311

Polymorphism of Scyllo-Inositol: Joining Crystal Structure Prediction with Experiment to Elucidate the Structures of Two  

E-print Network

Polymorphism of Scyllo-Inositol: Joining Crystal Structure Prediction with Experiment to Elucidate, 2006; ReVised Manuscript ReceiVed July 19, 2006 ABSTRACT: We report on the crystal structures of two in parallel with the crystallization experiments. When a single crystal was finally grown, its structure

de Gispert, Adrià

312

The Influence of Reduced Gravity on the Crystal Growth of Electronic Materials  

NASA Technical Reports Server (NTRS)

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.

Su, Ching-Hua; Gillies, D. C.; Szofran, F. R.; Watring, D. A.; Lehoczky, S. L.

1996-01-01

313

A preliminary review of organic materials single crystal growth by the Czochralski technique  

NASA Technical Reports Server (NTRS)

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.

Penn, B. G.; Shields, A. W.; Frazier, D. O.

1988-01-01

314

Silicon dioxide nanoporous structure with liquid crystal for optical sensors  

NASA Astrophysics Data System (ADS)

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.

Sushynskyi, Orest; Vistak, Maria; Gotra, Zenon; Fechan, Andriy; Mikityuk, Zinoviy

2013-05-01

315

Synthesis of Two-Photon Materials and Two-Photon Liquid Crystals  

NASA Technical Reports Server (NTRS)

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 the National level conferences. They continue to retain their interest in their research and went on to accomplish further laurels.

Subramaniam, Girija

2001-01-01

316

The Crystal Structures of the Tryparedoxin-Tryparedoxin Peroxidase Couple Unveil the Structural Determinants of  

E-print Network

The Crystal Structures of the Tryparedoxin-Tryparedoxin Peroxidase Couple Unveil the Structural-swapped dimer. In LmTXNPx, crystallized in reducing condition, both the locally unfolded (LU) and fully folded cysteine which facilitates Cys52 to form an inter-chain disulfide bond with the resolving cysteine (Cys173

Paris-Sud XI, Université de

317

Crystal growth, thermal and optical studies of nonlinear optical material: Glycine potassium sulphate  

NASA Astrophysics Data System (ADS)

A new nonlinear optical material glycine potassium sulphate (GPS) has been synthesized and optical quality crystals were grown from aqueous solution. This material has positive temperature coefficient revealed from the solubility studies. The grown crystals were characterized by employing several techniques such as single crystal and powder X-ray diffraction, thermo gravimetric analysis, FTIR and UV vis NIR spectra. The etching studies have been done on the (1 0 0) plane of the grown crystal. Preliminary measurements to find second harmonic generation efficiency of GPS has been carried out.

Shanmugavadivu, Ra.; Ravi, G.; Nixon Azariah, A.

2006-08-01

318

Graphene as a protein crystal mounting material to reduce background scatter  

PubMed Central

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

Wierman, Jennifer L.; Alden, Jonathan S.; Kim, Chae Un; McEuen, Paul L.; Gruner, Sol M.

2013-01-01

319

Ytterbium- and neodymium-doped vanadate laser hose crystals having the apatite crystal structure  

DOEpatents

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.

Payne, Stephen A. (Castro Valley, CA); Kway, Wayne L. (Fremont, CA); DeLoach, Laura D. (Manteca, CA); Krupke, William F. (Pleasanton, CA); Chai, Bruce H. T. (Oviedo, FL)

1994-01-01

320

Ytterbium- and neodymium-doped vanadate laser hose crystals having the apatite crystal structure  

DOEpatents

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

Payne, S.A.; Kway, W.L.; DeLoach, L.D.; Krupke, W.F.; Chai, B.H.T.

1994-08-23

321

Compact Couplers for Photonic Crystal Laser-Driven Accelerator Structures  

SciTech Connect

Photonic crystal waveguides are promising candidates for laser-driven accelerator structures because of their ability to confine a speed-of-light mode in an all-dielectric structure. Because of the difference between the group velocity of the waveguide mode and the particle bunch velocity, fields must be coupled into the accelerating waveguide at frequent intervals. Therefore efficient, compact couplers are critical to overall accelerator efficiency. We present designs and simulations of high-efficiency coupling to the accelerating mode in a three-dimensional photonic crystal waveguide from a waveguide adjoining it at 90{sup o}. We discuss details of the computation and the resulting transmission. We include some background on the accelerator structure and photonic crystal-based optical acceleration in general.

Cowan, Benjamin; /Tech-X, Boulder; Lin, M.C.; /Tech-X, Boulder; Schwartz, Brian; /Tech-X, Boulder; Byer, Robert; /Stanford U., Phys. Dept.; McGuinness, Christopher; /Stanford U., Phys. Dept.; Colby, Eric; /SLAC; England, Robert; /SLAC; Noble, Robert; /SLAC; Spencer, James; /SLAC

2012-07-02

322

Crystal structure tuning in GaAs nanowires using HCl  

NASA Astrophysics Data System (ADS)

The use of HCl during growth of nanowires presents new possibilities for controlling the growth dynamics and resulting nanowire properties. In this paper, we investigate the effects of in situ HCl on the growth of Au-seeded GaAs nanowires in a growth regime where both wurtzite and zinc blende crystal structures are possible to achieve. We find that HCl changes the crystal structure of the nanowires from pure wurtzite to defect-free zinc blende. By comparing the growth of wurtzite-zinc blende heterostructures with and without the addition of HCl, it is deduced that HCl mainly interacts with Ga species prior incorporation, reducing the amount of Ga available to contribute to the growth. We conclude that the change in crystal structure is related to the reduction of Ga adatoms, and demonstrate the realization of wurtzite-zinc blende heterostructures with atomically sharp interfaces achieved only by adding HCl.

Jacobsson, Daniel; Lehmann, Sebastian; Dick, Kimberly A.

2014-06-01

323

Dynamic structure of superionic protons in hydrogen fluoride crystal  

NASA Astrophysics Data System (ADS)

Hydrogen fluoride crystal forms zig-zag chains of hydrogen fluoride molecules forming covalent bond between them. Goldman et al.(J. Chem. Phys.125,044501(2006).) have found the superionic state of the protons in the hydrogen fluoride crystal at 900 K and beyond the pressures at 33 GPa. The present study elucidates the dynamic structure of the protons in the superionic state of the crystal at the extreme conditions with the first principles molecular dynamics method. The strong covalent bond between the proton and the fluorine in the conductor has shown a different dynamic structure from that in the ?-CuI; The protons in the conductor are bonded with the nearest fluorine and the other protons are located at incommensurate sites of the bcc fluorine lattice. This is a different dynamic structure from the formation of the incommensurate dynamic copper dimers in the ?-CuI.(Tsumuraya et al. J. Phys. Soc. Jpn. 81,055603(2012).)

Ohde, Yoshiyuki; Tsumuraya, Kazuo

2013-03-01

324

A hybrid computational-experimental approach for automated crystal structure solution  

NASA Astrophysics Data System (ADS)

Crystal structure solution from diffraction experiments is one of the most fundamental tasks in materials science, chemistry, physics and geology. Unfortunately, numerous factors render this process labour intensive and error prone. Experimental conditions, such as high pressure or structural metastability, often complicate characterization. Furthermore, many materials of great modern interest, such as batteries and hydrogen storage media, contain light elements such as Li and H that only weakly scatter X-rays. Finally, structural refinements generally require significant human input and intuition, as they rely on good initial guesses for the target structure. To address these many challenges, we demonstrate a new hybrid approach, first-principles-assisted structure solution (FPASS), which combines experimental diffraction data, statistical symmetry information and first-principles-based algorithmic optimization to automatically solve crystal structures. We demonstrate the broad utility of FPASS to clarify four important crystal structure debates: the hydrogen storage candidates MgNH and NH3BH3; Li2O2, relevant to Li-air batteries; and high-pressure silane, SiH4.

Meredig, Bryce; Wolverton, C.

2013-02-01

325

Modeling liquid crystal bilayer structures with minimal surfaces J. D. Enlowa)  

E-print Network

Modeling liquid crystal bilayer structures with minimal surfaces J. D. Enlowa) and R. L. Enlow crystal phase used in familiar liquid crystal displays, but the term also refers to structures with far that surfactant liquid crystals can have structures whose shapes are based on minimal surfaces. II. MINIMAL

Gruner, Sol M.

326

J. Mol. Biol. (1978) 123, 607-630 Crystal Structure of Yeast Phenylalanine Transfer RNA  

E-print Network

J. Mol. Biol. (1978) 123, 607-630 Crystal Structure of Yeast Phenylalanine Transfer RNA I phenylalanine transfer RNA in an orthorhombic crystal form. The crystal structure of the transfer KNA has been to the crystal structure of yeast phenylalanine tRNA are described in this paper. A complete list of atomic co

Church, George M.

327

Crystal Structure of Streptococcus mutans Pyrophosphatase  

Microsoft Academic Search

Background:Streptococcus mutans pyrophosphatase (Sm-PPase) is a member of a relatively uncommon but widely dispersed sequence family (family II) of inorganic pyrophosphatases. A structure will answer two main questions: is it structurally similar to the family I PPases, and is the mechanism similar?Results: The first family II PPase structure, that of homodimeric Sm-PPase complexed with metal and sulfate ions, has been

Michael C Merckel; Igor P Fabrichniy; Anu Salminen; Nisse Kalkkinen; Alexander A Baykov; Reijo Lahti; Adrian Goldman

2001-01-01

328

The crystal structure of GXGD membrane protease FlaK  

SciTech Connect

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.

Hu, Jian; Xue, Yi; Lee, Sangwon; Ha, Ya (Yale-MED)

2011-09-20

329

The Crystal Structure of GXGD Membrane Protease FlaK  

SciTech Connect

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.

J Hu; Y Xue; S Lee; Y Ha

2011-12-31

330

Why biomolecules prefer only a few crystal structures  

NASA Astrophysics Data System (ADS)

We have shown that, in determining the biomolecule-crystal symmetry, the occupation of low-site-symmetry Wyckoff positions is crucial, which contrasts with the overwhelming majority of nonmolecular, inorganic crystals where atoms mainly reside in high-symmetry Wyckoff positions. We consider the general relation between the symmetry of an isolated molecule and the possible symmetries of biomolecular crystals it can generate. We reveal that the improper symmetry operations (inversion and mirror symmetries) are prohibited in the chirally pure biomolecular crystals. Next, we show that the low (C1) symmetry of large biological molecules substantially decreases the space in a crystal where the molecules can reside. The space “forbidden” for molecule centers is found to be in the R vicinity of the higher-symmetry Wyckoff positions on symmetry lines, where R is the molecule characteristic size. The remaining free space and hence the probability for the structure to exist are shown to be drastically increased when replacing any rotation axis by a screw one. Based on the proposed model, we have explained the peculiar distribution of biomolecular crystals over the space groups, which can be obtained from biomolecule-crystal databases.

Kitaev, Yu. E.; Panfilov, A. G.; Smirnov, V. P.; Tronc, P.

2003-01-01

331

Photonic guiding structures in lithium niobate crystals produced by energetic ion beams  

NASA Astrophysics Data System (ADS)

A range of ion beam techniques have been used to fabricate a variety of photonic guiding structures in the well-known lithium niobate (LiNbO3 or LN) crystals that are of great importance in integrated photonics/optics. This paper reviews the up-to-date research progress of ion-beam-processed LiNbO3 photonic structures and reports on their fabrication, characterization, and applications. Ion beams are being used with this material in a wide range of techniques, as exemplified by the following examples. Ion beam milling/etching can remove the selected surface regions of LiNbO3 crystals via the sputtering effects. Ion implantation and swift ion irradiation can form optical waveguide structures by modifying the surface refractive indices of the LiNbO3 wafers. Crystal ion slicing has been used to obtain bulk-quality LiNbO3 single-crystalline thin films or membranes by exfoliating the implanted layer from the original substrate. Focused ion beams can either generate small structures of micron or submicron dimensions, to realize photonic bandgap crystals in LiNbO3, or directly write surface waveguides or other guiding devices in the crystal. Ion beam-enhanced etching has been extensively applied for micro- or nanostructuring of LiNbO3 surfaces. Methods developed to fabricate a range of photonic guiding structures in LiNbO3 are introduced. Modifications of LiNbO3 through the use of various energetic ion beams, including changes in refractive index and properties related to the photonic guiding structures as well as to the materials (i.e., electro-optic, nonlinear optic, luminescent, and photorefractive features), are overviewed in detail. The application of these LiNbO3 photonic guiding structures in both micro- and nanophotonics are briefly summarized.

Chen, Feng

2009-10-01

332

Structure and local structure of perovskite based materials  

Microsoft Academic Search

Perovskites, with general formula ABX3, where A and B are cations and X is an anion, form a very important class of inorganic crystals whose physical properties are extensively used in many technological applications. The basic, so-called aristotype structure, consists of an infinite array of corner-linked anion octahedra, with the A cations in the spaces between the octahedra and a

Marta Dacil Rossell Abrodos

2006-01-01

333

Internal strain monitoring in composite materials with embedded photonic crystal fiber Bragg gratings  

NASA Astrophysics Data System (ADS)

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 ?strain 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.

Geernaert, Thomas; Sulejmani, Sanne; Sonnenfeld, Camille; Chah, Karima; Luyckx, Geert; Lammens, Nicolas; Voet, Eli; Becker, Martin; Thienpont, Hugo; Berghmans, Francis

2014-09-01

334

Estimation of diffusion anisotropy in microporous crystalline materials and optimization of crystal orientation in membranes  

NASA Astrophysics Data System (ADS)

The complex nature of the porous networks in microporous materials is primarily responsible for a high degree of intracrystalline diffusion anisotropy. Although this is a well-understood phenomenon, little attention has been paid in the literature with regards to classifying such anisotropy and elucidating its effect on the performance of membrane-based separation systems. In this paper, we develop a novel methodology to estimate full diffusion tensors based on the detailed description of the porous network geometry through our recent advances for the characterization of such networks. The proposed approach explicitly accounts for the tortuosity and complex connectivity of the porous framework, as well as for the variety of diffusion regimes that may be experienced by a guest molecule while it travels through the different localities of the crystal. Results on the diffusion of light gases in silicalite demonstrate good agreement with results from experiments and other computational techniques that have been reported in the literature. A comprehensive computational study involving 183 zeolite frameworks classifies these structures in terms of a number of anisotropy metrics. Finally, we utilize the computed diffusion tensors in a membrane optimization model that determines optimal crystal orientations. Application of the model in the context of separating carbon dioxide from nitrogen demonstrates that optimizing crystal orientation can offer significant benefit to membrane-based separation processes.

Gounaris, Chrysanthos E.; First, Eric L.; Floudas, Christodoulos A.

2013-09-01

335

INVESTIGATION OF THE CRYSTAL STRUCTURES OF NUCLEOSIDES CONTAINING SULFUR  

Microsoft Academic Search

The crystal structures of three nucleosides containing sulfur have been determined by X-ray analysis: 4'-thiouridine, 5-fluoro-4'-thio-(alpha)-2'-deoxyuridine and 2,2'-anhydro-3'-O-acetyl-2'-thio-1-(beta)-D-arabinofuranosylcytosine hydrochloride.\\u000aThe study of the crystal structures of 4'-thiouridine and 5-fluoro-4'-thio-(alpha)-2'-deoxyuridine showed that the substitution of the ring oxygen by sulfur alters substantially the stereochemical features of furanoside nucleosides. The g('-) orientation of O(5') is favored more and the g('+) less. The

Jacqueline Vitali

1986-01-01

336

Structural, spectral, thermal, dielectric, mechanical and optical properties of urea L-alanine acetate single crystals  

NASA Astrophysics Data System (ADS)

A new organic nonlinear optical crystal, urea L-alanine acetate (ULAA) has been grown by solution growth using slow cooling technique with the vision to improve the properties of the L-alanine crystals. Urea and L-alanine material were mixed in the molar ratio 1:4. Solubility and metastable zone width were determined. Single crystal XRD analyses revealed that the crystal lattice of ULAA is orthorhombic system, primitive lattice with cell parameters a=5.7971 Å, b=6.0391 Å, c=12.3276 Å with space group P2 12 12 1 (D 24). High-resolution X-ray diffraction (HR-XRD) analysis was carried out to study their crystalline perfection. FTIR spectrum was recorded to identify the presence of functional groups and molecular structure was confirmed by 1H NMR spectrum. From the mass spectrum, the ratio of compound formation of ULAA was analyzed. Thermal strength of the grown crystal has been studied using thermo-gravimetric (TG) and differential thermal analysis (DTA). Dielectric measurements reveal that the grown crystals have very low dielectric loss. The mechanical behavior was studied by Vickers microhardness test. The grown crystals were found to be transparent in the entire visible region. Preliminary measurement using Kurtz powder technique with Nd-YAG laser light of wavelength 1064 nm indicates that their second harmonic generation (SHG) efficiency is roughly equal to that of pure KDP.

Jaikumar, D.; Kalainathan, S.; Bhagavannarayana, G.

2010-05-01

337

Theoretical and Experimental Study of Photonic Crystal Based Structures for Optical Communication Applications  

E-print Network

Theoretical and Experimental Study of Photonic Crystal Based Structures for Optical Communication 01854 ABSTRACT Photonic crystal based structures have been considered for optical communication applications. A class of novel symmetric structures consisting of cavities and waveguides have been proposed

Chen, Ray

338

Materials Chemistry Issues in the Development of a Single-Crystal Solar/Thermal Refractive Secondary Concentrator  

NASA Technical Reports Server (NTRS)

A translucent crystal concentrates and transmits energy to a heat exchanger, which in turn heats a propellant gas, working gas of a dynamic power system, or a thermopile. Materials are the limiting issue in such a system. Central is the durability of the crystal, which must maintain the required chemical, physical/optical, and mechanical properties as it is heated and cooled. This report summarizes available data to date on the materials issues with this system. We focus on the current leading candidate materials, which are sapphire (Al2O3) for higher temperatures and silica (SiO2) for lower temperatures. We use data from thermochemical calculations; laboratory coupon tests with silica and sapphire; and system tests with sapphire. The required chemical properties include low-vapor pressure and interfacial stability with supporting structural materials. Optical properties such as transmittance and index of refraction must be maintained. Thermomechanical stability is a major challenge for a large, single-crystal ceramic and has been discussed in another report. In addition to the crystal, other materials in the proposed system include refractory metals (Nb, Ta, Mo, W, and Re), carbon (C), and high-temperature ceramic insulation. The major issue here is low levels of oxygen, which lead to volatile refractory metal oxides and rapid consumption of the refractory metal. Interfacial reactions between the ceramic crystal and refractory metal are also discussed. Finally, high-temperature ceramic insulating materials are also likely to be used in this system. Outgassing is a major issue for these materials. The products of outgassing are typically reactive with the refractory metals and must be minimized.

Jacobson, Nathan S.; Biering, Robert C.

2005-01-01

339

National Launch System: Structures and materials  

NASA Technical Reports Server (NTRS)

The National Launch System provides an opportunity to realize the potential of Al-Li. Advanced structures can reduce weights by 5-40 percent as well as relax propulsion system performance specifications and reduce requirements for labor and materials. The effect on costs will be substantial. Advanced assembly and process control technologies also offer the potential for greatly reduced labor during the manufacturing and inspection processes. Current practices are very labor-intensive and, as a result, labor costs far outweigh material costs for operational space transportation systems. The technological readiness of new structural materials depends on their commercial availability, producibility and materials properties. Martin Marietta is vigorously pursuing the development of its Weldalite 049 Al-Li alloys in each of these areas. Martin Marietta is also preparing to test an automated work cell concept that it has developed using discrete event simulation.

Bunting, Jack O.

1993-01-01

340

Functional and Smart Materials Structural Evolution and Structure Analysis  

E-print Network

.13.3 Piezoelectric property #12;ii 1.13.4 Ferroelectric property 1.13.5 Optical property 1.13.6 Electric property 1.4 Functional materials with perovskite-like structures 3.4.1 Ferroelectricity and ferroelectric compounds 3 actuator materials 3.4.6 Optically switchable compounds 3.5 Doping and oxygen vacancies 3.6 Giant

Wang, Zhong L.

341

Formation of the structure of gold nanoclusters during crystallization  

SciTech Connect

The structure formation in gold nanoparticles 1.6-5.0 nm in diameter is studied by molecular dynamics simulation using a tight-binding potential. The simulation shows that the initial fcc phase in small Au clusters transforms into other structural modifications as temperature changes. As the cluster size increases, the transition temperature shifts toward the melting temperature of the cluster. The effect of various crystallization conditions on the formation of the internal structure of gold nanoclusters is studied in terms of microcanonical and canonical ensembles. The stability boundaries of various crystalline isomers are analyzed. The obtained dependences are compared with the corresponding data obtained for copper and nickel nanoparticles. The structure formation during crystallization is found to be characterized by a clear effect of the particle size on the stability of a certain isomer modification. Nickel and copper clusters are shown to exhibit common features in the formation of their structural properties, whereas gold clusters demonstrate much more complex behavior.

Gafner, Yu. Ya., E-mail: ygafner@khsu.ru; Goloven'ko, Zh. V.; Gafner, S. L. [Khakassian State University (Russian Federation)] [Khakassian State University (Russian Federation)

2013-02-15

342

Crystal structure of the human spastin AAA domain  

PubMed Central

Hereditary spastic paraplegia (HSP) is a motor neuron disease caused by a progressive degeneration of the motor axons of the corticospinal tract. Point mutations or exon deletions in the microtubule-severing ATPase, spastin, are responsible for approximately 40% of cases of autosomal dominant HSP. Here, we report the 3.3 Å X-ray crystal structure of a hydrolysis- deficient mutant (E442Q) of the human spastin protein AAA domain. This structure is analyzed in the context of the existing Drosophila melanogaster spastin AAA domain structure and crystal structures of other closely related proteins in order to build a more unifying framework for understanding the structural features of this group of microtubule-severing ATPases. PMID:22446388

Taylor, Jennifer L.; White, Susan Roehl; Lauring, Brett; Kull, F. Jon

2012-01-01

343

Crystal structure of the human spastin AAA domain.  

PubMed

Hereditary spastic paraplegia (HSP) is a motor neuron disease caused by a progressive degeneration of the motor axons of the corticospinal tract. Point mutations or exon deletions in the microtubule-severing ATPase, spastin, are responsible for approximately 40% of cases of autosomal dominant HSP. Here, we report the 3.3 Å X-ray crystal structure of a hydrolysis-deficient mutant (E442Q) of the human spastin protein AAA domain. This structure is analyzed in the context of the existing Drosophila melanogaster spastin AAA domain structure and crystal structures of other closely related proteins in order to build a more unifying framework for understanding the structural features of this group of microtubule-severing ATPases. PMID:22446388

Taylor, Jennifer L; White, Susan Roehl; Lauring, Brett; Kull, F Jon

2012-08-01

344

Polyoxometalate-lyotropic liquid crystal hybrid material formed in room-temperature ionic liquids.  

PubMed

Manganese(II)-substituted polyoxometalate, Na6(NH4)4[(Mn(II)(H2O)3)2(WO2)2(BiW9O33)2] x 37H2O (POM-Mn), was assembled within lyotropic hexagonal liquid crystal (LLC) formed in the room-temperature ionic liquids (RT-ILs), ethylammonium nitrate (EAN), fabricating the POM-LLC inorganic-organic hybrid materials. Polarized optical microscope images combined with small-angle X-ray scattering (SAXS) results indicate that the introduction of POM-Mn does not destroy the structure of hexagonal LLCs. The increase of d spacing demonstrates the integration of POM-Mn within the basic unit of the hexagonal LLCs. The FTIR spectra of the POM-LLC hybrid material show the characteristic absorption peaks of W-O bond. The rheological results indicate POM-LLC hybrid materials are highly viscoelastic and that the apparent viscosity is enhanced due to the introduction of the POM-Mn. The tribological properties were explored to greatly extend the applications of POM-LLC composites in RT-ILs as lubricating materials. The research of magnetic properties indicates the POM-LLC composite is ferromagnetic, therefore illuminating the potential application in the fields of magnetic materials. PMID:21449365

Jiang, Wenqing; Liu, Liping; Hao, Jingcheng

2011-03-01

345

The crystal structure of URu3B2  

NASA Astrophysics Data System (ADS)

The crystal structure of URu 3B 2 has been determined by single crystal X-ray analysis. URu 3B 2 crystallizes in the trigonal space group P3¯ (C 131) with hexagonal lattice a = 1.09531(14), c = 0.59353 (8) nm, Z = 8. Intensity measurements were obtained from a fourcircle diffractometer. The structure was solved by Patterson methods and refined by full matrix least squares calculation. The final R-value, R = ? | ?F|/? F0, is 0.052 for an asymètric set of 962 independent reflections ( l- F0l > 2 ? ( F0)). The crystal structure is a twofold superstructure (distortion-derivative) of the CeCo3B2-type cell ( a = 2 a', c = 2 c' and thus closely related to the CaCu5 type structure. The coordination numbers of U are 2 U + 12 Ru + (6 B) and those of Ru atoms 4 U + 6 Ru + 4 B. The isolated boron atoms have tetrakaidekahedral metal coordination 6 Ru + 3 U; no boron-boron contacts occur. The structural chemistry of ( Th, U, RE) Ru3B2 phases is discussed.

Rogl, Peter

1980-09-01

346

CRYSTAL STRUCTURE ANALYSIS OF A PUTATIVE OXIDOREDUCTASE FROM KLEBSIELLA PNEUMONIAE  

SciTech Connect

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.

Baig, M.; Brown, A.; Eswaramoorthy, S.; Swaminathan, S.

2009-01-01

347

Observations on structural features and characteristics of biological apatite crystals. 7. Observation on lattice imperfection of human tooth and bone crystals II.  

PubMed

In a series of studies to investigate the structural features of the biological crystal, such as the tooth and bone, using an electron microscope, we examined the ultrastructure of the human enamel, dentin, and bone crystals at near atomic resolution and showed the configuration of the hydroxyapatite structure through the cross and longitudinal sections of the enamel, dentin, and bone crystals. Subsequently, based on the results of our observations of the ultrastructure of the tooth and bone crystals, we attempted to clarify the essential structural features and characteristics of the lattice imperfections in the hydroxyapatite structure composing of the human enamel, dentin, and bone crystals from the morphological viewpoint. Therefore, using the same approach, we examined the images of the lattice imperfection of the normal human enamel, dentin, and bone crystals. In this report, following the previous observation of the lattice imperfection on the point defect structure and the dislocations appearing in the inner structure of the crystal, we describe the image of the face defect structure obtained by using the same approach from the sections of the human enamel, dentin, and bone crystals, such as the stacking fault, grain boundary, and others. The materials used for this study were the human enamel, dentin, and bone crystals. The small cubes of the material were fixed in glutaraldehyde and osmium tetroxide and embedded in epoxy resin using the routine methods. The ultrathin sections were cut with a diamond knife without decalcification. The sections were examined with the HITACHI H-800 H and H-9000 type transmission electron microscopes operated at 200 kV and 300 kV respectively. Each crystal was observed at an initial magnification of 300,000 times and at a final magnification of 10,000,000 times and over. We sincerely believe that the electron micrographs shown in this report are the first to show the images of the lattice imperfections from the sections obtained from the hydroxyapatite crystal composing of the human enamel, dentin, and bone tissue, such as the grain boundary, stacking fault, and others, at near atomic resolution. PMID:8275545

Ichijo, T; Yamashita, Y; Terashima, T

1993-12-01

348

Electrochemical Characterization of Semiconductor Materials and Structures  

NASA Technical Reports Server (NTRS)

For a period covering October 1, 1995 through August 12, 1996, the research group at CSU has conducted theoretical and experimental research on "Electrochemical Characterization of Semiconductor Materials and Structures. " The objective of this investigation was to demonstrate the applicability of electrochemical techniques for characterization of complex device structures based on InP and GaAs, Ge, InGaAs, InSb, InAs and InSb, including: (1) accurate EC-V net majority carrier concentration depth profiling, and (2) surface and bulk structural and electrical type defect densities. Our motivation for this R&D effort was as follows: "Advanced space solar cells and ThermoPhotoVoltaic (TPV) cells are fabricated using a large variety of III-V materials based on InP and GaAs for solar cells and low bandgap materials such as Ge, InGaAs, InAs and InSb for TPV applications. At the present time for complex device structures using these materials, however, there is no simple way to assess the quality of these structures prior to device fabrication. Therefore, process optimization is a very time consuming and a costly endeavor". Completion of this R&D effort would have had unquestionable benefits for space solar cell and TPV cells, since electrochemical characterization of the above cell structures, if properly designed can provide many useful structural and electrical material information virtually at any depth inside various layers and at the interfaces. This, could have been applied for step-by-step process optimization, which could have been used for fabrication of new generation high efficiency, low cost space PV and TPV cells.

1997-01-01

349

Dynamic and structural control utilizing smart materials and structures  

NASA Technical Reports Server (NTRS)

An account is given of several novel 'smart material' structural control concepts that are currently under development. The thrust of these investigations is the evolution of intelligent materials and structures superceding the recently defined variable-geometry trusses and shape memory alloy-reinforced composites; the substances envisioned will be able to autonomously evaluate emergent environmental conditions and adapt to them, and even change their operational objectives. While until now the primary objective of the developmental efforts presently discussed has been materials that mimic biological functions, entirely novel concepts may be formulated in due course.

Rogers, C. A.; Robertshaw, H. H.

1989-01-01

350

Vaporization property and crystal structure of lithium metatitanate with excess Li  

NASA Astrophysics Data System (ADS)

The vaporization property and the crystal structure of lithium metatitanate with excess Li, which has been developed as an advanced tritium breeder, were studied. After synthesizing the lithium metatitanate specimens with Li/Ti = 2.0-2.3 (at mixing of the starting materials), the vaporization properties were investigated by measuring the mass losses during heating at 1173 K. The Li excessive specimens indicated higher rates of mass loss than the stoichiometric one during heating as long as excessive lithium atom exists. The crystal structures of stoichiometric and nonstoichiometric lithium metatitanates were discussed with the result of neutron diffraction and the refined structural parameters by Rietveld analysis. The refinement (Rwp = 7.98, Rp = 5.96 and Re = 2.58) suggested that lithium metatitanate with excess Li has ?-Li2TiO3 structure and excess Li atoms exist at unstable sites with the formation of reduced titanium or site vacancies.

Mukai, Keisuke; Sasaki, Kazuya; Terai, Takayuki; Suzuki, Akihiro; Hoshino, Tsuyoshi

2013-11-01

351

Structured materials for catalytic and sensing applications  

NASA Astrophysics Data System (ADS)

The optical and chemical properties of the materials used in catalytic and sensing applications directly determine the characteristics of the resultant catalyst or sensor. It is well known that a catalyst needs to have high activity, selectivity, and stability to be viable in an industrial setting. The hydrogenation activity of palladium catalysts is known to be excellent, but the industrial applications are limited by the cost of obtaining catalyst in amounts large enough to make their use economical. As a result, alloying palladium with a cheaper, more widely available metal while maintaining the high catalytic activity seen in monometallic catalysts is, therefore, an attractive option. Similarly, the optical properties of nanoscale materials used for sensing must be attuned to their application. By adjusting the shape and composition of nanoparticles used in such applications, very fine changes can be made to the frequency of light that they absorb most efficiently. The design, synthesis, and characterization of (i) size controlled monometallic palladium nanoparticles for catalytic applications, (ii) nickel-palladium bimetallic nanoparticles and (iii) silver-palladium nanoparticles with applications in drug detection and biosensing through surface plasmon resonance, respectively, will be discussed. The composition, size, and shape of the nanoparticles formed were controlled through the use of wet chemistry techniques. After synthesis, the nanoparticles were analyzed using physical and chemical characterization techniques such as X-Ray Diffraction (XRD), Transmission Electron Microscopy (TEM), and Scanning Transmission Electron Microscopy- Energy-Dispersive Spectrometry (STEM-EDX). The Pd and Ni-Pd nanoparticles were then supported on silica for catalytic testing using mass spectrometry. The optical properties of the Ag-Pd nanoparticles in suspension were further investigated using ultraviolet-visible spectrometry (UV-Vis). Monometallic palladium particles have been synthesized and characterized to establish the effects of nanoparticle size on catalytic activity in methanol decomposition. The physicochemical properties of the synthesized palladium-nickel nanoparticles will be discussed, as a function of the synthesis parameters. The optical characteristics of the Ag and Pd nanoparticles will be determined, with a view toward tuning the response of the nanoparticles for incorporation in sensors. Analysis of the monometallic palladium particles revealed a dependence of syngas production on nanoparticle size. The peak and steady state TOFs increased roughly linearly with the average nanoparticle diameter. The amount of coke deposited on the particle surfaces was found to be independent on the size of the nanoparticles. Shape control of the nickel-palladium nanoparticles with a high selectivity for (100) and (110) facets (? 80%) has been demonstrated. The resulting alloy nanoparticles were found to have homogeneous composition throughout their volume and maintain FCC crystal structure. Substitution of Ni atoms in the Pd lattice at a 1:3 molar ratio was found to induce lattice strains of ~1%. The Ag nanocubes synthesized exhibited behavior very similar to literature values, when taken on their own, exhibiting a pair of distinct absorbance peaks at 350 nm and 455 nm. In physical mixtures with the Pd nanoparticles synthesized, their behavior showed that the peak position of the Ag nanocubes' absorbance in UV-Vis could be tuned based on the relative proportions of the Ag and Pd nanoparticles present in the suspension analysed. The Ag polyhedra synthesized for comparison showed a broad doublet peak throughout the majority of the visible range before testing as a component in a physical mixture with the Pd nanoparticles. The addition of Pd nanoparticles to form a physical mixture resulted in some damping of the doublet peak observed as well as a corresponding shift in the baseline absorbance proportional to the amount of Pd added to the mixture.

Hokenek, Selma

352

BE.442 Molecular Structure of Biological Materials, Fall 2005  

E-print Network

Basic molecular structural principles of biological materials. Molecular structures of various materials of biological origin, including collagen, silk, bone, protein adhesives, GFP, self-assembling peptides. Molecular ...

Zhang, Shuguang, Dr.

353

Structural biological materials: Overview of current research  

NASA Astrophysics Data System (ADS)

Through specific biological examples this article illustrates the complex designs that have evolved in nature to address strength, toughness, and weight optimization. Current research is reviewed, and the structure of some shells, bones, antlers, crab exoskeletons, and avian feathers and beaks is described using the principles of materials science and engineering by correlating the structure with mechanical properties. In addition, the mechanisms of deformation and failure are discussed.

Chen, P.-Y.; Lin, A. Y.-M.; Stokes, A. G.; Seki, Y.; Bodde, S. G.; McKittrick, J.; Meyers, M. A.

2008-06-01

354

Magnetic properties and crystal structure of ?-Ta  

NASA Astrophysics Data System (ADS)

Polycrystalline samples of ?-Ta with Frank-Kasper ?-phase structure prepared by electrolysis are studied. The atomic parameters are determined by the Rietveld method. The magnetic susceptibility is measured in the temperature range 4.2 < T < 273 K and the dependence of the magnetization on the magnetic field strength is measured at 4.2 and 77 K. The analysis of interatomic distances and the results of magnetic measurements indicate that clusters with a localized excess charge exist in ?-Ta. The data obtained in this study suggest structural changes in ?-Ta at T < 77 K.

Shamra?, V. F.; Warhulska, J. K.; Arakcheeva, A. V.; Grinevich, V. V.

2004-11-01

355

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

DOEpatents

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.

Todt, V.; Miller, D.J.; Shi, D.; Sengupta, S.

1998-07-07

356

Microporous and Mesoporous Materials 21( 1998)403-409 Combination of single crystal zeolites and microfabrication  

E-print Network

Microporous and Mesoporous Materials 21( 1998)403-409 Combination of single crystal zeolites sensors[l-3] and as advanced materials [4]. The nano-sized channel systemof the zeolites provides a size-to-massratio and selectivity are ideal materials to enhance the sensitivity of micron scale sensor devicesto loading

Gimzewski, James

357

RECENT CRYSTAL STRUCTURE DETERMINATIONS BY NEUTRON DIFFRACTION AT OAK RIDGE  

E-print Network

469. RECENT CRYSTAL STRUCTURE DETERMINATIONS BY NEUTRON DIFFRACTION AT OAK RIDGE By GEORGE M. BROWN and HENRI A. LEVY, Chemistry Division Oak Ridge National Laboratory (1), Oak Ridge, Tennessee, U. S. A ont été relevées grace au diffractomètre à neutrons d'Oak Ridge position- nant automatiquement les

Paris-Sud XI, Université de

358

Crystal structures and morphologies of fractionated milk fat in nanoemulsions.  

PubMed

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 ?m), lipid composition (stearin versus olein) and cooling rate (1 versus 10°C min(-1)) had an influence on the structural properties. Five crystal polymorphs (?, ?'1, ?'2, ?1, and ?2) 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. PMID:25308656

Truong, Tuyen; Morgan, Garry P; Bansal, Nidhi; Palmer, Martin; Bhandari, Bhesh

2015-03-15

359

The diammoniate of diborane: crystal structure and hydrogen release.  

PubMed

[(NH(3))(2)BH(2)](+)[BH(4)](-) is formed from the room temperature decomposition of NH(4)(+)BH(4)(-), via a NH(3)BH(3) intermediate. Its crystal structure has been determined and contains disordered BH(4)(-) ions in 2 distinct sites. Hydrogen release is similar to that from NH(3)BH(3) but with faster kinetics. PMID:20941402

Bowden, Mark; Heldebrant, David J; Karkamkar, Abhi; Proffen, Thomas; Schenter, Gregory K; Autrey, Tom

2010-12-01

360

~ Animation of Crystal Structure Variations with Pressure, Temperature and Composition  

E-print Network

~ Animation of Crystal Structure Variations with Pressure, Temperature and Composition Robert T as a function of temperature, pressure and composition. Examples of these animations are found on the cover another is an effective way to make the computer animations. This paper presents an outline

Downs, Robert T.

361

Crystal Structures of Thermostable Xylose Isomerases from Thermus caldophilus and  

E-print Network

of XI makes it a useful enzyme for converting glucose to fructose for the industrial production of high-fructose corn syrup. However, XIs in general have higher KM and lower kcat for D-glucose than for D of Science and Technology, Daejon 305-333, Korea The crystal structures of highly thermostable xylose

Suh, Se Won

362

Domain Structures in Nematic Liquid Crystals on a Polycarbonate Surface  

PubMed Central

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

Parshin, Alexander M.; Gunyakov, Vladimir A.; Zyryanov, Victor Y.; Shabanov, Vasily F.

2013-01-01

363

Crystal structure of cyclin-dependent kinase 2  

Microsoft Academic Search

Cyclin-dependent kinase 2 (CDK2) is a member of a highly conserved family of protein klnases that regulate the eukaryotic cell cycle. The crystal structures of the human CDK2 apoenzyme and its Mg2+ATP complex have been determined to 2.4Å resolution. The structure is bi-lobate, like that of the cyclic AMP-dependent protein kinase, but contains a unique helix-loop segment that interferes with

Hendrik L. de Bondt; Jody Rosenblatt; Jarmila Jancarik; Heather D. Jones; David O. Morgant; Sung-Hou Kim

1993-01-01

364

Crystal structure and chemical bonding in tin(II) acetate  

Microsoft Academic Search

Tin(II) acetate was prepared and its crystal structure was solved from X-ray powder diffraction data. Tin(II) acetate adopts a polymeric structure consisting of infinite Sn(CH3COO)2 chains running along the c-axis which are packed into groups of four. The acetate groups bridge the Sn atoms along the chains. The Sn atoms are asymmetrically surrounded by four oxygen atoms with two short

Varvara S. Stafeeva; Alexander S. Mitiaev; Artem M. Abakumov; Alexander A. Tsirlin; Artem M. Makarevich; Evgeny V. Antipov

2007-01-01

365

Crystal Structure of the Phosphorus Oxynitride P 4ON 6  

Microsoft Academic Search

The ab initio crystal structure determination of the phosphorus oxynitride P4ON6 has been performed by the X-ray powder diffraction technique (space group Pnnm; a = 6.8424(1)Å, b = 6.0714(2)Å, c = 6.8176(1)Å, Z = 2; RBragg = 4.8%, Gof = 1.35) A structure refinement of neutron data incorporating anisotropic temperature coefficients for oxygen and nitrogen reduces the RBragg-factor down to

J. Ronis; B. Bondars; A. Vitola; T. Millers; J. Schneider; F. Frey

1995-01-01

366

Crystal Structure of Chaperonin-60 from Paracoccus denitrificans  

Microsoft Academic Search

The crystal structure of chaperonin-60 from Paracoccus denitrificans (P.cpn60) has been determined at 3.2Å resolution by the molecular replacement method. Two heptameric rings of identical subunits of P.cpn60 in adjacent asymmetric units are stacked in a back-to-back manner and form a cylinder, as found in GroEL, cpn60 from Escherichia coli. With respect to the unliganded GroEL structure, each subunit of

Takaaki A. Fukami; Masafumi Yohda; Hideki Taguchi; Masasuke Yoshida; Kunio Miki

2001-01-01

367

TUNABLE PHOTONIC STRUCTURES BASED ON SILICON AND LIQUID CRYSTALS  

Microsoft Academic Search

This paper is focused on the design, fabrication and characterization of the conventional and tunable photonic devices based on grooved silicon, serving as one-dimensional (1D) photonic crystal. The advantages of these photonic structures are as follows: the large refractive index contrast, in-plane moulding of the light flow, the possibility to fabricate a composite photonic structures by filling the grooves with

Tatiana S. Perova; Vladimir A. Tolmacheva; Ekaterina V. Astrova

368

Modeling foam damping materials in automotive structures  

Microsoft Academic Search

Foam damping materials judiciously placed in automotive structures efficiently reduce the vibration amplitudes of large, relatively flat exterior body panels such as the hood, roof, deck lid (trunk) and door skin. These polymer foams (typically epoxy or vinyl) have mechanical properties that depend on the foam homogeneity, degree of expansion, temperature and frequency of excitation. Standard methods for determining true

David A. Wagner; Yuksel Gur; Susan M. Ward; Marsha A. Samus

1997-01-01

369

Hierarchically Structured Materials for Lithium Batteries  

SciTech Connect

Lithium-ion battery (LIB) is one of the most promising power sources to be deployed in electric vehicles (EV), including solely battery powered vehicles, plug-in hybrid electric vehicles, and hybrid electrical vehicles. With the increasing demand on devices of high energy densities (>500 Wh/kg) , new energy storage systems, such as lithium-oxygen (Li-O2) batteries and other emerging systems beyond the conventional LIB also attracted worldwide interest for both transportation and grid energy storage applications in recent years. It is well known that the electrochemical performances of these energy storage systems depend not only on the composition of the materials, but also on the structure of electrode materials used in the batteries. Although the desired performances characteristics of batteries often have conflict requirements on the micro/nano-structure of electrodes, hierarchically designed electrodes can be tailored to satisfy these conflict requirements. This work will review hierarchically structured materials that have been successfully used in LIB and Li-O2 batteries. Our goal is to elucidate 1) how to realize the full potential of energy materials through the manipulation of morphologies, and 2) how the hierarchical structure benefits the charge transport, promotes the interfacial properties, prolongs the electrode stability and battery lifetime.

Xiao, Jie; Zheng, Jianming; Li, Xiaolin; Shao, Yuyan; Zhang, Jiguang

2013-09-25

370

Hierarchically structured materials for lithium batteries  

NASA Astrophysics Data System (ADS)

The lithium-ion battery (LIB) is one of the most promising power sources to be deployed in electric vehicles, including solely battery powered vehicles, plug-in hybrid electric vehicles, and hybrid electric vehicles. With the increasing demand for devices of high-energy densities (>500 Wh kg-1), new energy storage systems, such as lithium-oxygen (Li-O2) batteries and other emerging systems beyond the conventional LIB, have attracted worldwide interest for both transportation and grid energy storage applications in recent years. It is well known that the electrochemical performance of these energy storage systems depends not only on the composition of the materials, but also on the structure of the electrode materials used in the batteries. Although the desired performance characteristics of batteries often have conflicting requirements with the micro/nano-structure of electrodes, hierarchically designed electrodes can be tailored to satisfy these conflicting requirements. This work will review hierarchically structured materials that have been successfully used in LIB and Li-O2 batteries. Our goal is to elucidate (1) how to realize the full potential of energy materials through the manipulation of morphologies, and (2) how the hierarchical structure benefits the charge transport, promotes the interfacial properties and prolongs the electrode stability and battery lifetime.

Xiao, Jie; Zheng, Jianming; Li, Xiaolin; Shao, Yuyan; Zhang, Ji-Guang

2013-10-01

371

Intermetallic crystal structures as foams. Beyond frank-kasper.  

PubMed

In many intermetallic structures, the atoms and bonds divide space into tilings by tetrahedra. The well-known Frank-Kasper phases are examples. The dual tilings divide space into a tiling by polyhedra that is topologically a foam. The number of faces of the dual polyhedron corresponds to the atom coordination number in the direct structure, and face sharing by adjacent polyhedra corresponds to bonds in the direct structure. A number of commonly occurring intermetallic crystal structures are shown as their duals. A major advantage of this alternative mode of depiction is that coordination of all of the atoms can be seen simultaneously. PMID:25247234

Bonneau, Charlotte; O'Keeffe, Michael

2015-02-01

372

Materials for adaptive structural acoustic controls  

NASA Astrophysics Data System (ADS)

The research goals of this ONR sponsored University Research Initiative entitled 'Materials for Adaptive Structural Acoustics Control' relate directly to the sensing and actuating material which must be integrated to function in adaptive control of acoustic structures. This report documents work in the second year of the program and for convenience the activities are grouped under the headings General Summary Papers, Materials Studies, Composite Sensors, Actuator Studies, Integration Issues, Processing Studies, and Thin Film Ferroelectrics. The general papers cover a new comprehensive description of ferroelectric ceramics and their applications, analysis of high temperature piezoelectric sensors and the possible application of nonlinearity in enhancing the 'smartness' of ceramics and composites. Scale effects on ferroics are of increasing interest and the manner in which nanoscale polar regions control the properties of relaxor ferroelectrics is again emphasized.

Cross, L. E.

1994-01-01

373

Evolutionary crystal structure prediction: discovering new minerals in the deep Earth.  

NASA Astrophysics Data System (ADS)

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. Oganov A.R., Glass C.W., Ono S. (2006). High-pressure phases of CaCO3: crystal structure prediction and experiment. Earth Planet. Sci. Lett. 241, 95-103. 5. Oganov A.R. & Glass C.W. (2006). Crystal Structure Prediction using ab initio evolutionary techniques: principles and applications. J. Chem. Phys, 124, art. 244704. 6. Glass C.W., Oganov A.R. & Hansen N. (2006). USPEX - evolutionary crystal structure prediction. Comp. Phys. Comm., in press.

Oganov, A. R.; Glass, C. W.

2006-12-01

374

Tailor-made force fields for crystal-structure prediction.  

PubMed

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

Neumann, Marcus A

2008-08-14

375

Crystal Structure and Calculated Electronic Band Structure of ZrTe 3  

Microsoft Academic Search

Because of inconsistencies in literature data, the crystal structure of ZrTe3was redetermined from single-crystal data and the electronic band structure was calculated using density functional theory in the local density approximation (LDA) and the linear muffin tin orbital method (LMTO). ZrTe3crystallizes in the monoclinic space groupP21\\/mwitha=589.8(1) pm,b=392.69(3) pm,c=1010.3(1) pm, and?=97.81(1)° (Z=2) in the ZrSe3structure type (?data collection,Rw=1.88%). In the layer

Klaus Stöwe; Frank R Wagner

1998-01-01

376

Structural analysis of three-dimenstionl photonic crystals in nature  

NASA Astrophysics Data System (ADS)

We studied the structural origin of the color and photonic band structure in exoskeletons of Eupholus weevils and dorsal wings of lycaenids butterflies. The internal structures of the insects were systematically investigated using focused ion beam (FIB) milling, and the optical response of the insects was observed by optical microscopy and a microspectrophotometer. A series of sequential SEM images were obtained during the FIB milling process and 3D structures were reconstructed by image processing. The correlation of the structures and the optical responses were studied by theoretical modeling. Diamond-based 3D photonic crystal lattice existed in Eupholus weevils, while gyroid structure was in lycaenids butterflies. The calculated photonic band structures matched the measured optical response. Aluminum oxide and titanium oxide were deposited on the weevils and the butterflies in order to study the effect of refractive index contrast to the photonic band structure and the optical response.

Yoon, Beom-Jin; Park, Jung Ok; Srinivasarao, Mohan

2012-02-01

377

Crystal structures of dibromodichloromethane and bromotrichloromethane  

NASA Astrophysics Data System (ADS)

The neutron powder profiles for CBr2Cl2 and CBrCl3 have been recorded at temperatures ranging from about 260 K to 5 K. The profiles at the highest temperatures are consistent with fcc structures with a = 8.597(2)A and a = 8.526(2)A respectively. CBrCl3 has a second plastic phase observed at 245 K. The remaining profiles, below 250 K for CBr2Cl2, or below 225 K for CBrCl3, can be analysed in terms of the C2/c space group with Z = 32. This is the same as for the ordered phases of CBr4 and CCl4. Orientational disorder of the molecules leads to the structural similarity of all members of the family. Tests for partial ordering were not successful.

Lee-Dadswell, S. E.

378

Local liquid crystal alignment on patterned micrograting structures photofabricated by two photon excitation direct laser writing  

Microsoft Academic Search

The authors demonstrate local alignment of nematic liquid crystal through the fabrication of local micrograting structures by curing an ultraviolet curable material via a two-photon excitation laser-lithography process. A local twisted-nematic region was prepared using one rubbed and one fabricated micrograting surface and the resulting cell was observed with a polarizing optical microscope. The polarization optical micrographs of the locally

Chee Heng Lee; Hiroyuki Yoshida; Yusuke Miura; Akihiko Fujii; Masanori Ozaki

2008-01-01

379

Uraniumhydrogen interactions: synthesis and crystal structures of tris(N,N-dimethylaminodiboranato)uranium(III)w  

E-print Network

Uranium­hydrogen interactions: synthesis and crystal structures of tris(N,N-dimethylaminodiboranato)uranium919490h The reaction of UCl4 with Na(H3BNMe2BH3) in diethyl ether affords the uranium(III) product U(H3 in the two forms. Uranium hydride, UH3, has been proposed to be an ideal material for the generation of safe

Girolami, Gregory S.

380

Crystal structure of human chorionic gonadotropin  

Microsoft Academic Search

The three-dimensional structure of human chorionic gonadotropin shows that each of its two different subunits has a similar topology, with three disulphide bonds forming a cystine knot. This same folding motif is found in some protein growth factors. The heterodimer is stabilized by a segment of the beta-subunit which wraps around the alpha-subunit and is covalently linked like a seat

A. J. Lapthorn; D. C. Harris; A. Littlejohn; J. W. Lustbader; R. E. Canfield; K. J. Machin; F. J. Morgan; N. W. Isaacs

1994-01-01

381

The EMBO Journal Vol.16 No.13 pp.37873796, 1997 Crystal structure of a deubiquitinating enzyme  

E-print Network

processing (OlveraKeywords: crystal structure/cysteine protease/substrate and Wool, 1993; Haas et al., 1996The EMBO Journal Vol.16 No.13 pp.3787­3796, 1997 Crystal structure of a deubiquitinating enzyme-terminus of ubiquitin. We have modification of chromatin structure (Bradbury, 1992),determined the crystal structure

Hill, Chris

382

FUNCTIONALAND SMART MATERIALS -Structural evolution and structure analysis by Z.L. Wang and Z.C. Kang Georgia Institute of Technology  

E-print Network

and describes the structure evolution problems. A large section of the book is devoted to structuralFUNCTIONALAND SMART MATERIALS -Structural evolution and structure analysis by Z.L. Wang and Z.C. Kang Georgia Institute of Technology Editorial Reviews From Book News, Inc. Describes several crystal

Wang, Zhong L.

383

Probabilistic analysis of a materially nonlinear structure  

NASA Technical Reports Server (NTRS)

A probabilistic finite element program is used to perform probabilistic analysis of a materially nonlinear structure. The program used in this study is NESSUS (Numerical Evaluation of Stochastic Structure Under Stress), under development at Southwest Research Institute. The cumulative distribution function (CDF) of the radial stress of a thick-walled cylinder under internal pressure is computed and compared with the analytical solution. In addition, sensitivity factors showing the relative importance of the input random variables are calculated. Significant plasticity is present in this problem and has a pronounced effect on the probabilistic results. The random input variables are the material yield stress and internal pressure with Weibull and normal distributions, respectively. The results verify the ability of NESSUS to compute the CDF and sensitivity factors of a materially nonlinear structure. In addition, the ability of the Advanced Mean Value (AMV) procedure to assess the probabilistic behavior of structures which exhibit a highly nonlinear response is shown. Thus, the AMV procedure can be applied with confidence to other structures which exhibit nonlinear behavior.

Millwater, H. R.; Wu, Y.-T.; Fossum, A. F.

1990-01-01

384

Structural colour printing using a magnetically tunable and lithographically fixable photonic crystal  

NASA Astrophysics Data System (ADS)

Many creatures in nature, such as butterflies and peacocks, display unique brilliant colours, known as `structural colours', which result from the interaction of light with periodic nanostructures on their surfaces. Mimicking such nanostructures found in nature, however, requires state-of-the-art nanofabrication techniques that are slow, expensive and not scalable. Herein, we demonstrate high-resolution patterning of multiple structural colours within seconds, based on successive tuning and fixing of colour using a single material along with a maskless lithography system. We have invented a material called `M-Ink', the colour of which is tunable by magnetically changing the periodicity of the nanostructure and fixable by photochemically immobilizing those structures in a polymer network. We also demonstrate a flexible photonic crystal for the realization of structural colour printing. The simple, controllable and scalable structural colour printing scheme presented may have a significant impact on colour production for general consumer goods.

Kim, Hyoki; Ge, Jianping; Kim, Junhoi; Choi, Sung-Eun; Lee, Hosuk; Lee, Howon; Park, Wook; Yin, Yadong; Kwon, Sunghoon

2009-09-01

385

Electrical test structures replicated in silicon-on-insulator material  

SciTech Connect

Measurements of the linewidths of submicrometer features made by different metrology techniques have frequently been characterized by differences of up to 90 nm. The purpose of the work reported here is to address the special difficulties that this phenomenon presents to the certification of reference materials for the calibration of linewidth-measurement instruments. Accordingly, a new test structure has been designed, fabricated, and undergone preliminary tests. Its distinguishing characteristics are assured cross-sectional profile geometries with known side-wall slopes, surface planarity, and compositional uniformity when it is formed in mono-crystalline material at selected orientations to the crystal lattice. To allow the extraction of electrical linewidth, the structure is replicated in a silicon film of uniform conductivity which is separated from the silicon substrate by a buried oxide layer. The utilization of a Silicon-On-Insulator (SKI) substrate further allows the selective removal of substrate material from local regions below the reference features, thus facilitating measurements by optical and electron-beam transmission microscopy. The combination of planar feature surfaces having known side-wall slopes is anticipated to eliminate factors which are believed to be responsible for methods divergence in linewidth measurements, a capability which is a prerequisite for reliable certification of the linewidths of features on reference materials.

Cresswell, M.W.; Ghoshtagore, R.N.; Allen, R.A.; Linholm, L.W.; Villarrubia, J.S. [National Inst. of Standards and Technology, Gaithersburg, MD (United States); Sniegowski, J.J. [Sandia National Labs., Albuquerque, NM (United States)

1996-02-27

386

Crystal structure of tin(IV) chloride octa­hydrate  

PubMed Central

The title compound, [SnCl4(H2O)2]·6H2O, was crystallized according to the solid–liquid phase diagram at lower temperatures. It is built-up of SnCl4(H2O)2 octa­hedral units (point group symmetry 2) and lattice water mol­ecules. An intricate three-dimensional network of O—H?O and O—H?Cl hydrogen bonds between the complex molecules and the lattice water molecules is formed in the crystal structure. PMID:25552971

Hennings, Erik; Schmidt, Horst; Voigt, Wolfgang

2014-01-01

387

Crystal structure of tin(IV) chloride octa-hydrate.  

PubMed

The title compound, [SnCl4(H2O)2]·6H2O, was crystallized according to the solid-liquid phase diagram at lower temperatures. It is built-up of SnCl4(H2O)2 octa-hedral units (point group symmetry 2) and lattice water mol-ecules. An intricate three-dimensional network of O-H?O and O-H?Cl hydrogen bonds between the complex molecules and the lattice water molecules is formed in the crystal structure. PMID:25552971

Hennings, Erik; Schmidt, Horst; Voigt, Wolfgang

2014-12-01

388

Projection structure of frog rhodopsin in two crystal forms.  

PubMed Central

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

Schertler, G F; Hargrave, P A

1995-01-01

389

Liquid crystal materials with asymmetric switching for microdisplay applications  

NASA Astrophysics Data System (ADS)

Liquid crystals are customarily used in several kinds of flat panel displays. Besides usual nematic liquid crystals, smectic tristate antiferroelectric liquid crystals have shown analogue grayscale and full color video rate at high-end devices with passive multiplexing. These devices ultimately are intended to be applied to small size devices on microdisplay applications. When a symmetric driving signal is applied, the electrooptic response of the devices usually consists of two symmetric hysteresis lobes. An asymmetric hysteresis cycle can be developed by using dissimilar aligning layers onto the two glass plates of the cell. This kind of devices can lead to analogue optical multistability, i.e., devices whose optical transmission may be arbitrarily set and maintained reducing or eliminating the bias voltage. In this work, a study of the asymmetric behavior of cells filled with commercial antiferroelectric liquid crystal is presented. Optical hysteresis cycles have been obtained applying a low frequency triangular waveform to the devices. Analogue grayscales have been generated only at one lobe of the hysteresis cycle. Electrical characterization has been carried out measuring the switching current of the cells test. Multiplexed driving waveforms have been applied with and without bias voltage in order to evaluate the stability of the optical transmission for video rate working. Results demonstrating analogue optical multistability on asymmetric antiferroelectric cells have been obtained. Narrow dynamic ranges, compatible with standard electronics for dynamic grayscale in data columns have been found. Preliminary measurements of the frequency dependence of impedance have been obtained on the capacitive device.

Urruchi, V.; Perez, I.; Pena, J. M. S.; Torres, J. C.; Manzanares, R.; Quintana, X.; Oton, J. M.

2005-07-01

390

Damage Mechanisms of Porous Materials due to In-Pore Salt Crystallization  

NASA Astrophysics Data System (ADS)

Pressure exerted by crystallization of salts within porous materials contributes to damage in historic and modern construction. By unequivocally identifying the precipitating phase(s) while simultaneously determining solution supersaturation and associated crystallization pressure in subsurface pores, we show that the formation of a thermodynamically metastable salt phase (heptahydrate; Na2SO4·7H2O) and the resulting transition to a less soluble stable phase (mirabilite; Na2SO4·10H2O) is largely responsible for the high supersaturation and crystallization pressure developed during evaporative crystallization of sodium sulfate, the most damaging salt known. These results help to explain why salts with various (stable and metastable) hydrated phases are the most damaging. We also show that damage associated with metastable-stable phase transitions can be suppressed by the use of crystallization promoters. These results open new ways for the prevention of salt damage to building materials.

Schiro, Mara; Ruiz-Agudo, Encarnacion; Rodriguez-Navarro, Carlos

2012-12-01

391

Damage mechanisms of porous materials due to in-pore salt crystallization.  

PubMed

Pressure exerted by crystallization of salts within porous materials contributes to damage in historic and modern construction. By unequivocally identifying the precipitating phase(s) while simultaneously determining solution supersaturation and associated crystallization pressure in subsurface pores, we show that the formation of a thermodynamically metastable salt phase (heptahydrate; Na2SO4·7H2O) and the resulting transition to a less soluble stable phase (mirabilite; Na2SO4·10H2O) is largely responsible for the high supersaturation and crystallization pressure developed during evaporative crystallization of sodium sulfate, the most damaging salt known. These results help to explain why salts with various (stable and metastable) hydrated phases are the most damaging. We also show that damage associated with metastable-stable phase transitions can be suppressed by the use of crystallization promoters. These results open new ways for the prevention of salt damage to building materials. PMID:23368580

Schiro, Mara; Ruiz-Agudo, Encarnacion; Rodriguez-Navarro, Carlos

2012-12-28

392

Crystal structure and mechanistic investigation of the twister ribozyme.  

PubMed

We present a crystal structure at 2.3-Å resolution of the recently described nucleolytic ribozyme twister. The RNA adopts a previously uncharacterized compact fold based on a double-pseudoknot structure, with the active site at its center. Eight highly conserved nucleobases stabilize the core of the ribozyme through the formation of one Watson-Crick and three noncanonical base pairs, and the highly conserved adenine 3' of the scissile phosphate is bound in the major groove of an adjacent pseudoknot. A strongly conserved guanine nucleobase directs its Watson-Crick edge toward the scissile phosphate in the crystal structure, and mechanistic evidence supports a role for this guanine as either a general base or acid in a concerted, general acid-base-catalyzed cleavage reaction. PMID:25038788

Liu, Yijin; Wilson, Timothy J; McPhee, Scott A; Lilley, David M J

2014-09-01

393

Salt crystallization as damage mechanism in porous building materials--a nuclear magnetic resonance study.  

PubMed

Salts can damage building materials by chemical reactions or crystallization, which is a serious threat to cultural heritage. In order to develop better conservation techniques, more knowledge of the crystallization processes is needed. In a porous material, the size of a salt crystal is limited by the sizes of the pores. It has been predicted that as a consequence, the solubility of a salt increases with decreasing pore size. This increase seems to be related to an increase of the stress generated by a crystal on the pore wall. It has been suggested that the resulting stress could become high enough to induce failure. We have studied the crystallization of salts in porous materials with well-defined pore sizes. Samples were saturated at 40 degrees C with saturated Na2SO4 and Na2CO3 solutions. Next we have cooled the samples to 0 degrees C and waited for nucleation. After nucleation occurred, the solubility in the porous material was measured with nuclear magnetic resonance (NMR) as a function of the temperature. The measurements on Na2CO3 indeed show an increase in solubility with a decrease in pore size. For Na2SO4, we did not observe a pore size-dependent solubility. However, we have to remark that these results show a metastable crystal phase. The results can be used to calculate the actual pressure exerted by the crystals onto the pore wall. PMID:15833626

Rijniers, Lourens A; Pel, Leo; Huinink, Henk P; Kopinga, Klaas

2005-02-01

394

A Simple Inexpensive Bridgman-Stockbarger Crystal Growth System for Organic Materials  

NASA Technical Reports Server (NTRS)

Direct observation of solid-liquid interface is important for the directional solidification to determine the desired interface shape by controlling the growth parameters. To grow good quality single crystals of novel organic nonlinear optical materials, a simple inexpensive Bridgman-Stockbarger (BS) crystal growth system has been designed and fabricated. Two immiscible liquids have been utilized to create two zones for this crystal growth system. Bulk single crystals of benzil derivative and n-salicylidene-aniline have been successfully grown in this system. The optimum lowering rate has been found to be 0.1 mm/h for the flat interface. Results on the crystal growth and other parameters of the grown crystals are presented.

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

1996-01-01

395

Growth and characterization of organic material 4-nitrobenzaldehyde single crystal using modified vertical Bridgman technique  

NASA Astrophysics Data System (ADS)

The organic material 4-nitrobenzaldehyde single crystal has been grown using the single wall ampoule with nano-translation by modified vertical Bridgman technique. The grown crystal was confirmed by single and powder X-ray diffraction (XRD). Fourier transform infrared (FTIR) analysis was used to identify the functional groups present in the grown crystal. The optical property of the grown crystal was analyzed by UV-vis-NIR and photoluminescence (PL) spectral measurements. The thermal characteristics of the grown crystal were analyzed by thermogravimetric (TG) and differential thermal analyses (DTA). The dielectric measurements were carried out with four different frequencies and the results indicate an increase in dielectric and conductivity parameters with the increase of temperature at all frequencies. The microhardness measurements were used to analyze the mechanical property of the grown crystal.

Suthan, T.; Rajesh, N. P.

2010-10-01

396

Trapping of topological-structural defects in Coulomb crystals.  

PubMed

We study experimentally and theoretically structural defects which are formed during the transition from a laser cooled cloud to a Coulomb crystal, consisting of tens of ions in a linear radio frequency trap. We demonstrate the creation of predicted topological defects ("kinks") in purely two-dimensional crystals and also find kinks which show novel dynamical features in a regime of parameters not considered before. The kinks are always observed at the center of the trap, showing a large nonlinear localized excitation, and the probability of their occurrence saturates at ?0.5. Simulations reveal a strong anharmonicity of the kink's internal mode of vibration, due to the kink's extension into three dimensions. As a consequence, the periodic Peierls-Nabarro potential experienced by a discrete kink becomes a globally confining potential, capable of trapping one cooled defect at the center of the crystal. PMID:23581315

Mielenz, M; Brox, J; Kahra, S; Leschhorn, G; Albert, M; Schaetz, T; Landa, H; Reznik, B

2013-03-29

397

Simulation of crystallization in Ge2Sb2Te5: A memory effect in the canonical phase-change material  

NASA Astrophysics Data System (ADS)

Crystallization of amorphous Ge2Sb2Te5 (GST) has been studied using four extensive (460 atoms, up to 4 ns) density functional/molecular dynamics simulations at 600 K. This phase change material is a rare system where crystallization can be simulated without adjustable parameters over the physical time scale, and the results could provide insight into order-disorder processes in general. Crystallization is accompanied by an increase in the number of A B A B squares (A :Ge,Sb;B :Te), percolation, and the occurrence of low-frequency localized vibration modes. A sample with a history of order crystallizes completely in 1.2 ns, but ordering in others was less complete, even after 4 ns. The amorphous starting structures without memory display phases (>1 ns) with subcritical nuclei (10-50 atoms) ranging from nearly cubical blocks to stringlike configurations of A B A B squares and A B bonds extending across the cell. Percolation initiates the rapid phase of crystallization and is coupled to the directional p -type bonding in metastable GST. Cavities play a crucial role, and the final ordered structure is distorted rock salt with a face-centered cubic sublattice containing predominantly Te atoms. We comment on earlier models based on smaller and much shorter simulations.

Kalikka, J.; Akola, J.; Jones, R. O.

2014-11-01

398

Rheology, microrheology and structure of soft materials  

NASA Astrophysics Data System (ADS)

We study the relationship between the bulk rheological properties and the micron-scale structure and rheology of different types of soft materials. The materials studied are Laponite, a colloidal clay suspension; Carbopol, a dispersion of microgel particles; hydroxyethyl cellulose, a linear polymer solution; and hydrophobically modified hydroxyethyl cellulose, an associative polymer. Bulk properties are measured using conventional shear rheometry. The micron-scale measurements are performed using techniques based on multiple particle tracking and dynamic light scattering. From the thermal motion of suspended tracer particles, we obtain information about the local structure and viscoelastic properties of the materials. We investigate the evolution of Laponite from a liquid to a gel and find that the process is length-scale dependent. We study the properties of Carbopol as a function of microgel concentration and find that as concentration increases, a jamming transition occurs which is related to the onset of yield stress on the bulk scale. We compare the viscoelastic properties of hydroxyethylcellulose and its associative derivative and observe that the hydrophobic interactions in the latter lead to much slower dynamics than in the unmodified polymer. A study of the stress relaxation in hydroxyethylcellulose showed that it depended on both the wait time after the application and removal of a large strain and on the type and magnitude of the deformation applied. Our work exploits the unique ability of microrheological techniques to probe both the rheology and structure of soft materials on the microscopic scale, which enables a better understanding of the relationship between bulk scale properties and microscopic structure in these systems. Keywords. Rheology, microrheology, soft materials, particle tracking, dynamic light scattering, viscoelasticity, yield stress, gelation, polymers.

Oppong, Felix K.

399

Synthesis and crystal structure of CuZrTiO{sub 5}-A new crystal structure type  

SciTech Connect

A new compound, CuZrTiO{sub 5}, was synthesized as strongly pleochroic green crystals from the oxides between 995 and 1010 deg. C, 1 atm. Its crystal structure was determined by single crystal XRD, resulting in R (F{sup 2}>2sigma(F{sup 2}))=0.032 and wR (all data)=0.079). CuZrTiO{sub 5} is orthorhombic, space group P2{sub 1}2{sub 1}2{sub 1}, a=3.5871(3) A, b=6.6968(4) A, c=14.6679(9) A, V=352.35(4) A{sup 3}, Z=4. The structure is topologically similar to In{sub 2}TiO{sub 5} but differs in space group and cation coordination. CuZrTiO{sub 5} has relatively regular TiO{sub 6} polyhedra, but coordination is 7+1 for Zr, and 4+2 for Cu due to the Jahn-Teller effect. Ordering of the long Cu-O bonds causes reduction in symmetry relative to In{sub 2}TiO{sub 5}. Layers of Cu alternate with Ti+Zr on (001), giving rise to a distinct cleavage. Bond valence sums on Ti and Zr are far from ideal, which appears due to the limited ability of this structural topology to avoid close next-nearest neighbour distances. - Graphical abstract: The new compound CuZrTiO{sub 5} is orthorhombic (P2{sub 1}2{sub 1}2{sub 1}), with a=3.5871(3) A, b=6.6968(4) A, c=14.6679(9) A. The structure, determined with single crystal XRD, represents a new crystal structure type that is a slight distortion of that of In{sub 2}TiO{sub 5} but differs in space group and cation coordination.

Troitzsch, Ulrike [Research School of Earth Sciences, Australian National University, Canberra ACT 0200 (Australia); Christy, Andrew G., E-mail: Andrew.Christy@anu.edu.a [Research School of Earth Sciences, Australian National University, Canberra ACT 0200 (Australia); Willis, Anthony C. [Research School of Chemistry, Australian National University, Canberra ACT 0200 (Australia); Ellis, David J. [Research School of Earth Sciences, Australian National University, Canberra ACT 0200 (Australia)

2010-03-15

400

Structural materials: understanding atomic scale microstructures  

SciTech Connect

With the ability to locate and identify atoms in three dimensions, atom-probe tomography (APT) has revolutionized our understanding of structure-property relationships in materials used for structural applications. The atomic-scale details of clusters, second phases, and microstructural defects that control alloy properties have been investigated, providing an unprecedented level of detail on the origins of aging behavior, strength, creep, fracture toughness, corrosion, and irradiation resistance. Moreover, atomic-scale microscopy combined with atomistic simulation and theoretical modeling of material behavior can guide new alloy design. In this article, selected examples highlight how APT has led to a deeper understanding of materials structures and therefore properties, starting with the phase transformations controlling the aging and strengthening behavior of complex Al-, Fe-, and Ni-based alloys systems. The chemistry of interfaces and structural defects that play a crucial role in high-temperature strengthening, fracture, and corrosion resistance are also discussed, with particular reference to Zr- and Al-alloys and FeAl intermetallics.

Marquis, E A [University of Oxford; Miller, Michael K [ORNL; Blavette, D [Universite de Rouen, France; Ringer, S. P. [University of Sydney, Australia; Sudbrack, C [Northwestern University, Evanston; Smith, G.D.W. [University of Oxford

2009-01-01

401

The Crystal and Molecular Structure of Acetatochlorobis(4-methylpyridine)oxovanadium (IV)  

NASA Technical Reports Server (NTRS)

The crystal and molecular structure of the title compound, VOCl(O2CCH3)(4-CH3C5H4N)2, has been determined by single-crystal x-ray diffraction. The material crystallizes in the space group P 1(bar) (#2) with a = 7.822(2), b = 8.023(l), c = 14.841(2) Angstroms, alpha = 99.73(l), beta = 91.41(l), and gamma = 117.13(l). The coordination geometry around the vanadium is a highly distorted octahedron. The molecule is remarkable for being a monomeric oxovanadium (IV) carboxylate. A generalized synthetic strategy is proposed for the preparation of oxovanadium (IV) monomers.

Schupp, John D.; Hepp, Aloysius F.; Duraj, Stan A.; Richman, Robert M.; Fanwick, Phillip E.; Hakimzadeh, Roshanak (Technical Monitor)

2001-01-01

402

Characterization & Testing of Nanotechnology Structures and Materials  

NSDL National Science Digital Library

This page from the Nanotechnology Applications and Career Knowledge (NACK) Center presents a course on characterization and testing of nanotechnology structures and materials. Electrical, optical, physical and chemical characterization approaches are covered. The course will allow students hands-on experience with the Atomic Force Microscope (AFM), Scanning Electron Microscope (SEM), flourescence microscopes and fourier transform infared spectroscopy. Materials include an overview of topics and course outline and a PowerPoint presentation on characterization. This and all other valuable resources from the NACK Center require a fast, easy, free log-in.

2011-10-11

403

Edinburgh Research Explorer Europium-IV: An Incommensurately Modulated Crystal Structure  

E-print Network

Edinburgh Research Explorer Europium-IV: An Incommensurately Modulated Crystal Structure 2012, 'Europium-IV: An Incommensurately Modulated Crystal Structure in the Lanthanides' Physical Review to the work immediately and investigate your claim. Download date: 27. Jun. 2014 #12;Europium

Millar, Andrew J.

404

Is the methanation reaction over Ru single crystals structure dependent?  

PubMed

The influence of monoatomic steps and defects on the methanation reaction over ruthenium has been investigated. The experiments are performed on a Ru(0 1 54) ruthenium single crystal, which contains one monoatomic step atom for each 27 terrace atoms. The methanation activity is measured at one bar of hydrogen and CO in a high pressure cell, which enables simultaneous measurements of the local reactivity of the well defined single crystal surface and the global reactivity of the entire crystal and its auxiliary support. By adding sulfur we observe that the measured activity from the well defined stepped front-side of the crystal is poisoned faster than the entire crystal containing more defects. We also observe that additional sputtering of the well-defined front-side increases the reactivity measured on the surface. Based on this, we conclude that the methanation reaction takes place on undercoordinated sites, such as steps and kinks, and that the methanation reaction is extremely structure dependent. Simulations of the flow, temperature, and product distributions in the high pressure cell are furthermore presented as supplementary information. PMID:21258708

Vendelbo, Søren B; Johansson, Martin; Nielsen, Jane H; Chorkendorff, Ib

2011-03-14

405

Polymer Crystallization at NBS/NIST (1960s-1980s) The earliest studies of the crystallization of polymeric materials at NBS/NIST date back to  

E-print Network

Polymer Crystallization at NBS/NIST (1960s-1980s) F. Khoury The earliest studies of the crystallization of polymeric materials at NBS/NIST date back to the dilatometry-based investigations of the crystallization rates and melting behavior characteristics of natural rubber by N. Bekkedahl and L. A. Woods

406

Crystal structure of four-stranded Oxytricha telomeric DNA  

NASA Technical Reports Server (NTRS)

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.

Kang, C.; Zhang, X.; Ratliff, R.; Moyzis, R.; Rich, A.

1992-01-01

407

Crystal structure of homoisocitrate dehydrogenase from Schizosaccharomyces pombe  

PubMed Central

Homoisocitrate dehydrogenase (HICDH) catalyzes the conversion of homoisocitrate to 2-oxoadipate, the third enzymatic step in the ?-aminoadipate pathway by which lysine is synthesized in fungi and certain archaebacteria. This enzyme represents a potential target for anti-fungal drug design. Here, we describe the first crystal structures of a fungal HICDH, including structures of an apoenzyme and a binary complex with a glycine tri-peptide. The structures illustrate the homology of HICDH with other ?-hydroxyacid oxidative decarboxylases and reveal key differences with the active site of Thermus thermophilus HICDH that provide insights into the differences in substrate specificity of these enzymes. PMID:22105743

Bulfer, Stacie L.; Hendershot, Jenna M.; Trievel, Raymond C.

2013-01-01

408

Rigidity analysis of protein biological assemblies and periodic crystal structures  

PubMed Central

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, and would not have been observed only from the asymmetric unit. For the Ribonuclease A protein (PDB file 5RSA), which is functionally active in the crystallized form, we found that the individual protein and its crystal form retain the flexibility parameters between the two states. In contrast, a derivative of Ribonuclease A (PDB file 9RSA), has no functional activity, and the protein in both the asymmetric and crystalline forms, is very rigid. For the vaccinia virus D13 scaffolding protein (PDB file 3SAQ), which has two biological assemblies, we observed a striking asymmetry in the rigidity cluster decomposition of one of them, which seems implausible, given its symmetry. Upon careful investigation, we tracked the cause to a placement decision by the Reduce software concerning the hydrogen atoms, thus affecting the distribution of certain hydrogen bonds. The surprising result is that the presence or lack of a very few, but critical, hydrogen bonds, can drastically affect the rigid cluster decomposition of the biological assembly. Conclusion The rigidity analysis of a single asymmetric unit may not accurately reflect the protein's behavior in the tightly packed crystal environment. Using our KINARI software, we demonstrated that additional functional and rigidity information can be gained by analyzing a protein's biological assembly and/or crystal structure. However, performing a larger scale study would be computationally expensive (due to the size of the molecules involved). Overcoming this limitation will require novel mathematical and computational extensions to our software. PMID:24564201

2013-01-01

409

Synthesis of sub-micron structured materials  

NASA Astrophysics Data System (ADS)

The emergence of the nanotechnology field has prompted intense research in the fabrication and development of submicron structured materials for separation, catalysis, and opti-electronic devices. The use of templates whose natural feature sizes range from several to a few hundred manometers in a self-assembly "bottom up" approach has proven to be advantageous in materials synthesis. Two systems utilizing such techniques are investigated in this thesis. Porous metal oxides used as catalyst supports demand high surface areas to provide a large number of active sites and low mass transfer resistance to increase the overall reaction rate and minimize catalyst deactivation. The challenge in fabricating such an ideal catalyst support is obtaining an optimal pore structure which balances between small pores that provide high surface areas and large pores that increase mass transfer. In Chapter 2, I describe the synthesis of bimodally porous aluminosilica monoliths whose structure satisfies both requirements. The material consists of interconnected micron-scale macropores with manometer-scale mesoporous walls, using dual templating with oil emulsion droplets and block copoloymer micelles as templates, respectively. The catalytic activities of the meso/macroporous monoliths are investigated and compared with conventional zeolites and mesoporous materials, to study the effects of framework crystallinity, pore size, and pore structure on the overall conversion rate. The meso/marcroporous monoliths exhibit superior deactivation behavior and improvement in alkylation rate compared to conventional mono-pore catalysts. Secondly, I describe a nanoparticle/block copolymer composite material in Chapter 3 and 4 and address some of the major challenges associated with the control of particle incorporation and location. Incorporation of nanoparticles in symmetric A-B diblock copolymer is done by functionalizing the particle surfaces with short A or B homopolymers; controlling particle location is done by varying the composition of homopolymers on the particle surface. Thus, particles coated with either A or B homopolymers are selectively incorporated into the respective blocks while particles coated with a mixture of homopolymers segregate to the interfaces between the blocks. Such success in controlling the location and structure of these sub-micron scale building blocks may offer new possibilities to engineer novel advanced materials.

Chiu, Julia J.

410

EVO—Evolutionary algorithm for crystal structure prediction  

NASA Astrophysics Data System (ADS)

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 randomised choice of the parents and normally distributed mutation steps (non-deterministic) provides a thorough search. Restrictions: The algorithm is in principle only restricted by a huge search space and simultaneously increasing calculation time (memory, etc.), which is not a problem for our piece of code but for the used electronic structure programs. Running time: The simplest provided case runs serially and takes 30 minutes to one hour. All other calculations run for significantly longer time depending on the parameters like the number and sort of atoms and the electronic structure program in use as well as the level of parallelism included.

Bahmann, Silvia; Kortus, Jens

2013-06-01

411

Nonlinearity in structural and electronic materials  

SciTech Connect

This is the final report of a three-year, Laboratory Directed Research and Development (LDRD) project at the Los Alamos National Laboratory (LANL). The project strengthens a nonlinear technology base relevant to a variety of problems arising in condensed matter and materials science, and applies this technology to those problems. In this way the controlled synthesis of, and experiments on, novel electronic and structural materials provide an important focus for nonlinear science, while nonlinear techniques help advance the understanding of the scientific principles underlying the control of microstructure and dynamics in complex materials. This research is primarily focused on four topics: (1) materials microstructure: growth and evolution, and porous media; (2) textures in elastic/martensitic materials; (3) electro- and photo-active polymers; and (4) ultrafast photophysics in complex electronic materials. Accomplishments included the following: organization of a ``Nonlinear Materials`` seminar series and international conferences including ``Fracture, Friction and Deformation,`` ``Nonequilibrium Phase Transitions,`` and ``Landscape Paradigms in Physics and Biology``; invited talks at international conference on ``Synthetic Metals,`` ``Quantum Phase Transitions,`` ``1996 CECAM Euroconference,`` and the 1995 Fall Meeting of the Materials Research Society; large-scale simulations and microscopic modeling of nonlinear coherent energy storage at crack tips and sliding interfaces; large-scale simulation and microscopic elasticity theory for precursor microstructure and dynamics at solid-solid diffusionless phase transformations; large-scale simulation of self-assembling organic thin films on inorganic substrates; analysis and simulation of smoothing of rough atomic surfaces; and modeling and analysis of flux pattern formation in equilibrium and nonequilibrium Josephson junction arrays and layered superconductors.

Bishop, A.R.; Beardmore, K.M.; Ben-Naim, E. [and others

1997-11-01

412

Study of relation between crystal structure and laser damage of calcium flouride  

NASA Astrophysics Data System (ADS)

The artificially grown calcium fluoride is one of key materials for microlithography and used for excimer laser optics etc. Such calcium fluoride is required high laser durability and laser induced bulk damage threshold (LIDT). However, the artificially grown calcium fluoride is not a complete crystal, and there are a lot of sub-grain boundaries inside the crystal that have the possibility of causing degradation of laser durability and LIDT. Moreover, mechanical properties of calcium fluoride are different according to the crystal axis, therefore there is a possibility that mechanical properties influences LIDT. In this study, we examined the relation between crystal structure and LIDT. First, we examined the relation between the crystal axis and LITD of single crystal calcium fruoride. The relation between the crystallographic axis and LIDT that the laser enters was examined. The ArF excimer laser and the fifth high harmonic of the Nd:YAG laser at 213nm were used for the irradiation source of light. We prepared samples that optical axes were <111>, <110> and <001> from the same crystal. From the result of this examination, when the laser irradiated in <111> axis, LIDT was the highest. Next, we observed the damage with polarizing microscope and optical microscope. The result of this observation suggested that the laser damage of calcium fluoride was related to the crystal orientation. Finally, we investigated the damage mechanism of calcium fluoride. It is thought that the laser irradiation induced stress is relaxed most easily when the optical axis is <111>. Therefore, LIDT of calcium fluoride is supposed to be highest when the optical axis is <111>.

Azumi, Minako; Nakahata, Eiichiro

2010-11-01

413

Materials with supramolecular chirality : liqid crystals and polymers for catalysis  

E-print Network

Mesomorphic organizations provide a powerful and efficient method for the preorganization of molecules to create synthetic materials with controlled supramolecular architectures. Incorporation of polymerizable groups within ...

Martin, Karen Villazor

2005-01-01

414

A Model of Voltage Gating Developed Using the KvAP Channel Crystal Structure  

E-print Network

A Model of Voltage Gating Developed Using the KvAP Channel Crystal Structure Indira H. Shrivastava Having inspected the crystal structure of the complete KvAP channel protein, we suspect that the voltage interactions with the central pore-forming domain. On the other hand, a second crystal structure

Benos, Takis

415

Fabrication of polymer photonic crystal superprism structures using polydimethylsiloxane soft molds  

E-print Network

Fabrication of polymer photonic crystal superprism structures using polydimethylsiloxane soft molds photonic crystal superprism structures using elastomeric polydimethylsiloxane templates. Dense two-dimensional photonic crystal superprism structures with feature sizes of 150­500 nm and aspect ratios of up to 1

Jiang, Wei

416

Space group selection for crystal structure prediction of solvates{ Aurora J. Cruz Cabeza,a  

E-print Network

Space group selection for crystal structure prediction of solvates{ Aurora J. Cruz Cabeza,a Elna with common solvents are presented to assist crystal structure prediction calculations on these complex systems. Introduction Many programs for the computer generation of crystal structures (e.g. UPACK,1

de Gispert, Adrià

417

INFLUENCE OF OPTICAL BAND STRUCTURES ON THE DIFFRACTION OF PHOTONIC COLLOIDAL CRYSTALS  

E-print Network

INFLUENCE OF OPTICAL BAND STRUCTURES ON THE DIFFRACTION OF PHOTONIC COLLOIDAL CRYSTALS WILLEM L crystal structures - e.g. the diamond structure [9]. In this case, no wave with an energy within the gap diffraction studies on colloidal crystals with large re- fractive index mismatches up to 1

Vos, Willem L.

418

Structures of Two Novel Crystal Forms of Naja naja naja Phospholipase A2 Lacking Ca2  

E-print Network

Structures of Two Novel Crystal Forms of Naja naja naja Phospholipase A2 Lacking Ca2 Reveal characterized crystal belong to the tetragonal space group P43212 (a b 88.6 AÃ? , c 107.4 AÃ? ). The structure naja naja enzyme. # 1998 Academic Press Limited Keywords: lipase; crystal; structure; trimer

Dennis, Edward A.

419

An Assessment of Lattice Energy Minimization for the Prediction of Molecular Organic Crystal Structures  

E-print Network

in the predicted lists are used to determine the efficacy of lattice energy minimization in crystal structure Computational methods of predicting the most likely crystal structures of a molecule from its atomic con in the pro- cessing cycle of a pharmaceutical molecule. The field of crystal structure prediction (CSP) has

de Gispert, Adrià

420

Tunable all-optical switching in periodic structures with liquid-crystal defects  

E-print Network

Tunable all-optical switching in periodic structures with liquid-crystal defects Andrey E in periodic pho- tonic structures with liquid-crystal defects. We consider a one-dimensional periodic structure of Si layers with a local defect created by infiltrating a liquid crystal into a pore

421

Realizing Predicted Crystal Structures at Extreme Conditions: The Low-Temperature and High-Pressure  

E-print Network

Realizing Predicted Crystal Structures at Extreme Conditions: The Low-Temperature and High-Pressure Crystal Structures of 2-Chlorophenol and 4-Fluorophenol Iain D. H. Oswald, David R. Allan, Graeme M. Day but a small group at high pressure. We show that Crystal Structure Prediction methodologies reproduce all four

de Gispert, Adrià

422

The crystal structure of a Cys25!Ala mutant of human procathepsin S elucidates enzymeprosequence  

E-print Network

: crystal structure; cysteine proteinase; procathepsin S; propeptide Cathepsin S (EC 3The crystal structure of a Cys25!Ala mutant of human procathepsin S elucidates enzyme; ACCEPTED August 8, 2006) Abstract The crystal structure of the active-site mutant Cys25!Ala of glycosylated

Lübeck, Universität zu

423

Tunable Porous Organic Crystals: Structural Scope and Adsorption Properties of Nanoporous Steroidal Ureas  

PubMed Central

Previous work has shown that certain steroidal bis-(N-phenyl)ureas, derived from cholic acid, form crystals in the P61 space group with unusually wide unidimensional pores. A key feature of the nanoporous steroidal urea (NPSU) structure is that groups at either end of the steroid are directed into the channels and may in principle be altered without disturbing the crystal packing. Herein we report an expanded study of this system, which increases the structural variety of NPSUs and also examines their inclusion properties. Nineteen new NPSU crystal structures are described, to add to the six which were previously reported. The materials show wide variations in channel size, shape, and chemical nature. Minimum pore diameters vary from ?0 up to 13.1 Å, while some of the interior surfaces are markedly corrugated. Several variants possess functional groups positioned in the channels with potential to interact with guest molecules. Inclusion studies were performed using a relatively accessible tris-(N-phenyl)urea. Solvent removal was possible without crystal degradation, and gas adsorption could be demonstrated. Organic molecules ranging from simple aromatics (e.g., aniline and chlorobenzene) to the much larger squalene (Mw = 411) could be adsorbed from the liquid state, while several dyes were taken up from solutions in ether. Some dyes gave dichroic complexes, implying alignment of the chromophores in the NPSU channels. Notably, these complexes were formed by direct adsorption rather than cocrystallization, emphasizing the unusually robust nature of these organic molecular hosts. PMID:24147834

2013-01-01

424

Research in Structures, Structural Dynamics and Materials, 1990  

NASA Technical Reports Server (NTRS)

The Structural Dynamics and Materials (SDM) Conference was held on April 2 to 4, 1990 in Long Beach, California. This publication is a compilation of presentations of the work-in-progress sessions and does not contain papers from the regular sessions since those papers are published by AIAA in the conference proceedings.

Barthelemy, Jean-Francois M. (compiler); Noor, Ahmed K. (compiler)

1990-01-01

425

Research in Structures, Structural Dynamics and Materials, 1990  

SciTech Connect

The Structural Dynamics and Materials (SDM) Conference was held on April 2 to 4, 1990 in Long Beach, California. This publication is a compilation of presentations of the work-in-progress sessions and does not contain papers from the regular sessions since those papers are published by AIAA in the conference proceedings.

Barthelemy, J.M.; Noor, A.K.

1990-03-01

426

Surface transport and band gap structure of exfoliated 2H-MoTe2 crystals  

NASA Astrophysics Data System (ADS)

Semiconducting transition metal dichalcogenides (TMDs) have emerged as materials that can be used to realize two-dimensional (2D) crystals possessing rather unique transport and optical properties. Most research has so far focused on sulfur and selenium compounds, while tellurium-based materials have attracted little attention so far. As a first step in the investigation of Te-based semiconducting TMDs in this context, we have studied MoTe2 crystals with thicknesses above 4 nm, focusing on surface transport and a quantitative determination of the gap structure. Using ionic-liquid gated transistors, we show that ambipolar transport at the surface of the material is reproducibly achieved, with hole and electron mobility values between 10 and 30 cm2 V-1s-1 at room temperature. The gap structure is determined through three different techniques: ionic-liquid gated transistors and scanning tunneling spectroscopy, which allow the measurement of the indirect gap (Eind), and optical transmission spectroscopy on crystals of different thickness, which enables the determination of both the direct (Edir) and the indirect gap. We find that at room temperature Eind = 0.88 eV and Edir = 1.02 eV. Our results suggest that thin MoTe2 layers may exhibit a transition to a direct gap before mono-layer thickness. They should also drastically extend the range of direct gaps accessible in 2D semiconducting TMDs.

Gutiérrez Lezama, Ignacio; Ubaldini, Alberto; Longobardi, Maria; Giannini, Enrico; Renner, Christoph; Kuzmenko, Alexey B.; Morpurgo, Alberto F.

2014-09-01

427

Structural control in the synthesis of inorganic porous materials  

NASA Astrophysics Data System (ADS)

Mesoporous (2.0--50.0 nm pore diameter) and macroporous (50.0 nm on up) materials have been the basis of my studies. These materials, for many years, possessed large pore size distributions. Recently, however, it has been possible to synthesize both mesoporous and macroporous materials that possess highly ordered uniform pores throughout the material. Workers at Mobil Corporation in 1992 discovered a hexagonally arrayed mesoporous material, designated MCM-41, which exhibited uniform pores ranging from 2.0--10.0 nm in diameter. In my work MCM-41 was used as a host for the incorporation of meso-tetrakis(5-trimethylammoniumpentyl)porphyrin (TMAP-Cl) and as a model for the synthesis of mesoporous alumino- and galloaluminophosphates which were created using cluster precursors of the type MO4Al 12(OH)24(H2O)12 7+, M = Al or Ga. Macroporous materials with uniform pore sizes have been synthesized by our group with frameworks consisting of a variety of metal oxides, metals, organosilanes, aluminophosphates and bimodal pores. These materials are synthesized from the addition of metal precursors to preordered polystyrene spheres. Removal of the spheres results in the formation of macropores with highly uniform pores extending microns in length. Porous materials with uniform and adjustable pore sizes in the mesoporous and macroporous size regimes offer distinct advantages over non-ordered materials for numerous reasons. First, catalysis reactions that are based on the ability of the porous materials to impose size and shape restrictions on the substrate are of considerable interest in the petroleum and petrochemical industries. As pore diameters increase larger molecules can be incorporated into the pores, i.e., biological molecules, dyes, etc. For the macroporous materials synthesized by our group it has been envisioned that these structures may not only be used for catalysis because of increased efficiencies of flow but for more advanced applications, e.g., photonic crystals, porous electrodes, electrochemical capacitors, etc. One of the more interesting macroporous materials takes advantage of having silicalite as the framework. This bimodal pore material may find use as an acid catalyst as aluminum is doped into the framework.

Holland, Brian Thomas

428

Crystallizing membrane proteins for structure determination: use of lipidic mesophases.  

PubMed

The principal route to determine the structure and the function and interactions of membrane proteins is via macromolecular crystallography. For macromolecular crystallography to be successful, structure-quality crystals of the target protein must be forthcoming, and crystallogenesis represents a major challenge. Several techniques are employed to crystallize membrane proteins, and the bulk of these techniques make direct use of solubilized protein-surfactant complexes by the more traditional, so-called in surfo methods. An alternative in meso approach, which employs a bicontinuous lipidic mesophase, has emerged as a method with considerable promise in part because it involves reconstitution of the solubilized protein back into a stabilizing and organizing lipid bilayer reservoir as a prelude to crystallogenesis. A hypothesis for how the method works at the molecular level and experimental evidence in support of the proposal are reviewed here. The latest advances, successes, and challenges associated with the method are described. PMID:19086821

Caffrey, Martin

2009-01-01

429

Crystal structure of N'-hy-droxy-pyrimidine-2-carboximidamide.  

PubMed

The title compound, C5H6N4O, is approximately planar, with an angle of 11.04?(15)° between the planes of the pyrimidine ring and the non-H atoms of the carboximidamide unit. The mol-ecule adopts an E configuration about the C=N double bond. In the crystal, adjacent mol-ecules are linked by pairs of N-H?O hydrogen bonds, forming inversion dimers with an R 2 (2)(10) ring motif. The dimers are further linked via N-H?N and O-H?N hydrogen bonds into a sheet structure parallel to the ac plane. The crystal structure also features N-H?O and weak C-H?O hydrogen bonds and offset ?-? stacking inter-actions between adjacent pyrimidine rings [centroid-centroid distance = 3.622?(1)?Å]. PMID:25484698

Jasmine, Nithianantham Jeeva; Muthiah, Packianathan Thomas; Stanley, Nithianantham

2014-10-01

430

Growth, crystalline perfection, spectral and optical characterization of a novel optical material: l-tryptophan p-nitrophenol trisolvate single crystal.  

PubMed

l-tryptophan p-nitrophenol trisolvate (LTPN), an organic nonlinear optical material was synthesized using ethanol-water mixed solvent and the crystals were grown by a slow solvent evaporation method. The crystal structure and morphology were studied by single crystal X-ray diffraction analysis. The crystalline perfection of the LTPN crystal was analyzed by high-resolution X-ray diffraction study. The molecular structure of the crystal was confirmed by observing the various characteristic functional groups of the material using vibrational spectroscopy. The cut-off wavelength, optical transmission, refractive index and band gap energy were determined using UV-visible data. The variation of refractive index with wavelength shows the normal behavior. The second harmonic generation of the crystal was confirmed and the efficiency was measured using Kurtz Perry powder method. Single and multiple shot methods were employed to measure surface laser damage of the crystal. The photoluminescence spectral study revealed that the emission may be associated with the radiative recombination of trapped electrons and holes. Microhardness measurements revealed that LTPN belongs to a soft material category. PMID:25556340

Sivakumar, N; Srividya, J; Mohana, J; Anbalagan, G

2015-03-15

431

Crystal Structures of Aedes Aegypt Alanine Glyoxylate Aminotransferase  

SciTech Connect

Mosquitoes are unique in having evolved two alanine glyoxylate aminotransferases (AGTs). One is 3-hydroxykynurenine transaminase (HKT), which is primarily responsible for catalyzing the transamination of 3-hydroxykynurenine (3-HK) to xanthurenic acid (XA). Interestingly, XA is used by malaria parasites as a chemical trigger for their development within the mosquito. This 3-HK to XA conversion is considered the major mechanism mosquitoes use to detoxify the chemically reactive and potentially toxic 3-HK. The other AGT is a typical dipteran insect AGT and is specific for converting glyoxylic acid to glycine. Here we report the 1.75{angstrom} high-resolution three-dimensional crystal structure of AGT from the mosquito Aedes aegypti (AeAGT) and structures of its complexes with reactants glyoxylic acid and alanine at 1.75 and 2.1{angstrom} resolution, respectively. This is the first time that the three-dimensional crystal structures of an AGT with its amino acceptor, glyoxylic acid, and amino donor, alanine, have been determined. The protein is dimeric and adopts the type I-fold of pyridoxal 5-phosphate (PLP)-dependent aminotransferases. The PLP co-factor is covalently bound to the active site in the crystal structure, and its binding site is similar to those of other AGTs. The comparison of the AeAGT-glyoxylic acid structure with other AGT structures revealed that these glyoxylic acid binding residues are conserved in most AGTs. Comparison of the AeAGT-alanine structure with that of the Anopheles HKT-inhibitor complex suggests that a Ser-Asn-Phe motif in the latter may be responsible for the substrate specificity of HKT enzymes for 3-HK.

Han,Q.; Robinson, H.; Gao, Y.; Vogelaar, N.; Wilson, S.; Rizzi, M.; Li, J.

2006-01-01

432

An Assessment of New Materials Synthesis and Crystal Growth in United States  

SciTech Connect

The committee of 16 members was drawn from the broad community of condensed-m