Space-Time Crystal and Space-Time Group.

PubMed

Xu, Shenglong; Wu, Congjun

2018-03-02

Crystal structures and the Bloch theorem play a fundamental role in condensed matter physics. We extend the static crystal to the dynamic "space-time" crystal characterized by the general intertwined space-time periodicities in D+1 dimensions, which include both the static crystal and the Floquet crystal as special cases. A new group structure dubbed a "space-time" group is constructed to describe the discrete symmetries of a space-time crystal. Compared to space and magnetic groups, the space-time group is augmented by "time-screw" rotations and "time-glide" reflections involving fractional translations along the time direction. A complete classification of the 13 space-time groups in one-plus-one dimensions (1+1D) is performed. The Kramers-type degeneracy can arise from the glide time-reversal symmetry without the half-integer spinor structure, which constrains the winding number patterns of spectral dispersions. In 2+1D, nonsymmorphic space-time symmetries enforce spectral degeneracies, leading to protected Floquet semimetal states. We provide a general framework for further studying topological properties of the (D+1)-dimensional space-time crystal.

Three sets of crystallographic sub-planar structures in quartz formed by tectonic deformation

NASA Astrophysics Data System (ADS)

Derez, Tine; Pennock, Gill; Drury, Martyn; Sintubin, Manuel

2016-05-01

In quartz, multiple sets of fine planar deformation microstructures that have specific crystallographic orientations parallel to planes with low Miller-Bravais indices are commonly considered as shock-induced planar deformation features (PDFs) diagnostic of shock metamorphism. Using polarized light microscopy, we demonstrate that up to three sets of tectonically induced sub-planar fine extinction bands (FEBs), sub-parallel to the basal, γ, ω, and π crystallographic planes, are common in vein quartz in low-grade tectonometamorphic settings. We conclude that the observation of multiple (2-3) sets of fine scale, closely spaced, crystallographically controlled, sub-planar microstructures is not sufficient to unambiguously distinguish PDFs from tectonic FEBs.

Production, purification and preliminary X-ray crystallographic studies of adeno-associated virus serotype 7

DOE Office of Scientific and Technical Information (OSTI.GOV)

Quesada, Odayme; Gurda, Brittney; Govindasamy, Lakshmanan

2007-12-01

Crystals of baculovirus-expressed adeno-associated virus serotype 7 capsids have been produced which diffract X-rays to ∼3.0 Å resolution. Crystals of baculovirus-expressed adeno-associated virus serotype 7 capsids diffract X-rays to ∼3.0 Å resolution. The crystals belong to the rhombohedral space group R3, with unit-cell parameters a = 252.4, c = 591.2 Å in the hexagonal setting. The diffraction data were processed and reduced to an overall completeness of 79.0% and an R{sub merge} of 12.0%. There are three viral capsids in the unit cell. The icosahedral threefold axis is coincident with the crystallographic threefold axis, resulting in one third of amore » capsid (20 monomers) per crystallographic asymmetric unit. The orientation of the viral capsid has been determined by rotation-function searches and is positioned at (0, 0, 0) by packing considerations.« less

Non-crystallographic nets: characterization and first steps towards a classification.

PubMed

Moreira de Oliveira, Montauban; Eon, Jean Guillaume

2014-05-01

Non-crystallographic (NC) nets are periodic nets characterized by the existence of non-trivial bounded automorphisms. Such automorphisms cannot be associated with any crystallographic symmetry in realizations of the net by crystal structures. It is shown that bounded automorphisms of finite order form a normal subgroup F(N) of the automorphism group of NC nets (N, T). As a consequence, NC nets are unstable nets (they display vertex collisions in any barycentric representation) and, conversely, stable nets are crystallographic nets. The labelled quotient graphs of NC nets are characterized by the existence of an equivoltage partition (a partition of the vertex set that preserves label vectors over edges between cells). A classification of NC nets is proposed on the basis of (i) their relationship to the crystallographic net with a homeomorphic barycentric representation and (ii) the structure of the subgroup F(N).

A synthesis, X-ray crystallographic and vibrational studies of guanidinium o-nitrobenzoate hydrate. New NLO crystal in guanidinium nitrobenzoate family

NASA Astrophysics Data System (ADS)

Drozd, Marek; Daszkiewicz, Marek

2018-06-01

According to literature data the two crystals are known: guanidinium m-nitrobenzoate and guanidinium p-nitrobenzoate. Both compounds belong to noncetrosymmetric crystallographic systems are consider as second order generators in nonlinear optic (NLO). For each of these crystals the detailed crystallographic, theoretical calculations and vibrational studies were performed. It is interesting that nitrobenzoic acid create tree variety of compounds ((2) ortho-, (3) meta- and (4) para-) what any data for third member of guanidinium nitrobenzoate crystal were not known. The guanidinium o-nitrobenzoate hydrate crystal was synthesized first time. The performed X-ray crystallographic study shown that crystal belongs to space group without macroscopic symmetry center. Additionally, the vibrational spectra (intensities, frequencies and PED analysis) of investigated compound are presented. These results are compared with theoretical calculations for equilibrium geometry and vibrational properties. Furthermore, the results of the theoretical approach include HOMO and LUMO energies and first order hyperpolarizability were obtained, also. On the basis of these data the crystal was classified as second order generator. All obtained results are compared with previous literature data of guanidinium m-nitrobenzoate and guanidinium p-nitrobenzoate compounds. Surprisingly, each of examined crystal belongs to different crystallographic system and shows different vibrational properties.

Recombinant production, crystallization and X-ray crystallographic structure determination of the peptidyl-tRNA hydrolase of Pseudomonas aeruginosa

DOE Office of Scientific and Technical Information (OSTI.GOV)

Hughes, Ronny C.; McFeeters, Hana; Coates, Leighton

The peptidyl-tRNA hydrolase enzyme from the pathogenic bacterium Pseudomonas aeruginosa (Pth; EC 3.1.1.29) has been cloned, expressed in Escherichia coli and crystallized for X-ray structural analysis. Suitable crystals were grown using the sitting-drop vapour-diffusion method after one week of incubation against a reservoir solution consisting of 20% polyethylene glycol 4000, 100 mM Tris pH 7.5, 10%(v/v) isopropyl alcohol. The crystals were used to obtain the three-dimensional structure of the native protein at 1.77 Å resolution. The structure was determined by molecular replacement of the crystallographic data processed in space group P6122 with unit-cell parameters a = b = 63.62,c =more » 155.20 Å, α = β = 90, γ = 120°. The asymmetric unit of the crystallographic lattice was composed of a single copy of the enzyme molecule with a 43% solvent fraction, corresponding to a Matthews coefficient of 2.43 Å3 Da-1. The crystallographic structure reported here will serve as the foundation for future structure-guided efforts towards the development of novel small-molecule inhibitors specific to bacterial Pths.« less

Expression, limited proteolysis and preliminary crystallographic analysis of IpaD, a component of the Shigella flexneri type III secretion system

PubMed Central

Johnson, Steven; Roversi, Pietro; Espina, Marianela; Deane, Janet E.; Birket, Susan; Picking, William D.; Blocker, Ariel; Picking, Wendy L.; Lea, Susan M.

2006-01-01

IpaD, the putative needle-tip protein of the Shigella flexneri type III secretion system, has been overexpressed and purified. Crystals were grown of the native protein in space group P212121, with unit-cell parameters a = 55.9, b = 100.7, c = 112.0 Å, and data were collected to 2.9 Å resolution. Analysis of the native Patterson map revealed a peak at 50% of the origin on the Harker section v = 0.5, suggesting twofold non-crystallographic symmetry parallel to the b crystallographic axis. As attempts to derivatize or grow selenomethionine-labelled protein crystals failed, in-drop proteolysis was used to produce new crystal forms. A trace amount of subtilisin Carlsberg was added to IpaD before sparse-matrix screening, resulting in the production of several new crystal forms. This approach produced SeMet-labelled crystals and diffraction data were collected to 3.2 Å resolution. The SeMet crystals belong to space group C2, with unit-cell parameters a = 139.4, b = 45.0, c = 99.5 Å, β = 107.9°. An anomalous difference Patterson map revealed peaks on the Harker section v = 0, while the self-rotation function indicates the presence of a twofold noncrystallographic symmetry axis, which is consistent with two molecules per asymmetric unit. PMID:16946465

Expression, limited proteolysis and preliminary crystallographic analysis of IpaD, a component of the Shigella flexneri type III secretion system.

PubMed

Johnson, Steven; Roversi, Pietro; Espina, Marianela; Deane, Janet E; Birket, Susan; Picking, William D; Blocker, Ariel; Picking, Wendy L; Lea, Susan M

2006-09-01

IpaD, the putative needle-tip protein of the Shigella flexneri type III secretion system, has been overexpressed and purified. Crystals were grown of the native protein in space group P2(1)2(1)2(1), with unit-cell parameters a = 55.9, b = 100.7, c = 112.0 A, and data were collected to 2.9 A resolution. Analysis of the native Patterson map revealed a peak at 50% of the origin on the Harker section v = 0.5, suggesting twofold non-crystallographic symmetry parallel to the b crystallographic axis. As attempts to derivatize or grow selenomethionine-labelled protein crystals failed, in-drop proteolysis was used to produce new crystal forms. A trace amount of subtilisin Carlsberg was added to IpaD before sparse-matrix screening, resulting in the production of several new crystal forms. This approach produced SeMet-labelled crystals and diffraction data were collected to 3.2 A resolution. The SeMet crystals belong to space group C2, with unit-cell parameters a = 139.4, b = 45.0, c = 99.5 A, beta = 107.9 degrees . An anomalous difference Patterson map revealed peaks on the Harker section v = 0, while the self-rotation function indicates the presence of a twofold noncrystallographic symmetry axis, which is consistent with two molecules per asymmetric unit.

Refolding, crystallization and preliminary X-ray crystallographic studies of the β-barrel domain of BamA, a membrane protein essential for outer membrane protein biogenesis.

PubMed

Ni, Dongchun; Yang, Kun; Huang, Yihua

2014-03-01

In Gram-negative bacteria, the assembly of outer membrane proteins (OMPs) requires a five-protein β-barrel assembly machinery (BAM) complex, of which BamA is an essential and evolutionarily conserved integral outer membrane protein. Here, the refolding, crystallization and preliminary X-ray crystallographic characterization of the β-barrel domain of BamA from Escherichia coli (EcBamA) are reported. Native and selenomethionine-substituted EcBamA proteins were crystallized at 16°C and X-ray diffraction data were collected to 2.6 and 3.7 Å resolution, respectively. The native crystals belonged to space group P21212, with unit-cell parameters a = 118.492, b = 159.883, c = 56.000 Å and two molecules in one asymmetric unit; selenomethionine-substituted protein crystals belonged to space group P4322, with unit-cell parameters a = b = 163.162, c = 46.388 Å and one molecule in one asymmetric unit. Initial phases for EcBamA β-barrel domain were obtained from a SeMet SAD data set. These preliminary X-ray crystallographic studies paved the way for further structural determination of the β-barrel domain of EcBamA.

Cloning, purification, crystallization and preliminary crystallographic analysis of a penicillin-binding protein homologue from Pyrococcus abyssi

DOE Office of Scientific and Technical Information (OSTI.GOV)

Delfosse, Vanessa; Hugonnet, Jean-Emmanuel; Sougakoff, Wladimir

The crystallization of a hypothetical penicillin-binding protein from the archaeon P. abyssi in space group C2 by hanging-drop vapour diffusion is reported. The genome of the hyperthermophilic archaeon Pyrococcus abyssi contains a gene (pab0087) encoding a penicillin-binding protein (PBP) homologue. This sequence consists of 447 residues and shows significant sequence similarity to low-molecular-weight PBPs and class C β-lactamases. The Pab0087 protein was overexpressed, purified and crystallized. Diffraction data from two different crystal forms were collected to 2.7 and 2.0 Å resolution. Both crystals belong to space group C2, with unit-cell parameters a = 160.59, b = 135.74, c = 113.02more » Å, β = 117.36° and a = 166.97, b = 131.25, c = 189.39 Å, β = 113.81°, respectively. The asymmetric unit contains four and eight molecules, respectively, with fourfold non-crystallographic symmetry.« less

Preliminary crystallographic analysis of the oxidized form of a two mono-nuclear iron centres protein from Desulfovibrio desulfuricans ATCC 27774.

PubMed Central

Coelho, A. V.; Matias, P. M.; Carrondo, M. A.; Tavares, P.; Moura, J. J.; Moura, I.; Fülop, V.; Hajdu, J.; Le Gall, J.

1996-01-01

Crystals of the fully oxidized form of desulfoferrodoxin were obtained by vapor diffusion from a solution containing 20% PEG 4000, 0.1 M HEPES buffer, pH 7.5, and 0.2 M CaCl2. Trigonal and/or rectangular prisms could be obtained, depending on the temperature used for the crystal growth. Trigonal prisms belong to the rhombohedral space group R32, with a = 112.5 A and c = 63.2 A; rectangular prisms belong to the monoclinic space group C2, with a = 77.7 A, b = 80.9 A, c = 53.9 A, and beta = 98.1 degrees. The crystallographic asymmetric unit of the rhombohedral crystal form contains one molecule. There are two molecules in the asymmetric unit of the monoclinic form, in agreement with the self-rotation function. PMID:8762151

National Space Council Users' Advisory Group

NASA Image and Video Library

2018-06-19

Users' Advisory Group member Faith Ozmen, CEO of the Sierra Nevada Corporation is seen durring the first meeting of the National Space Council Users' Advisory Group, Tuesday, June 19, 2018 at NASA Headquarters in Washington. The Users' Advisory Group will advise and inform the National Space Council on a broad range of aerospace topics, including the impacts of U.S. and international laws and regulations, national security space priorities, scientific and human space exploration priorities, and ways to bolster support. Photo Credit: (NASA/Joel Kowsky)

National Space Council Users' Advisory Group

NASA Image and Video Library

2018-06-19

James Uthmeier, of the Department of Commerce, speaks about deregulation and space traffic management initiatives at the first meeting of the National Space Council Users' Advisory Group, Tuesday, June 19, 2018 at NASA Headquarters in Washington. The Users' Advisory Group will advise and inform the National Space Council on a broad range of aerospace topics, including the impacts of U.S. and international laws and regulations, national security space priorities, scientific and human space exploration priorities, and ways to bolster support. Photo Credit: (NASA/Joel Kowsky)

Space Cooperation Working Group

NASA Image and Video Library

2010-11-18

NASA Administrator Charles Bolden, left, and NASA Deputy Administrator Lori Garver, welcome Head of the Russian Federal Space Agency Anatoly Perminov, right, for the third Space Cooperation Working Group meeting of the U.S. – Russia Bilateral Presidential Commission on Thursday, Nov. 18, 2010 in Washington. Photo Credit: (NASA/Bill Ingalls)

Preparation, crystallization and preliminary crystallographic analysis of old yellow enzyme from Trypanosoma cruzi

DOE Office of Scientific and Technical Information (OSTI.GOV)

Sugiyama, Shigeru; Tokuoka, Keiji; Uchiyama, Nahoko

2007-10-01

Old yellow enzyme from Trypanosoma cruzi, has been crystallized using the hanging-drop vapour-diffusion method. Old yellow enzyme (OYE) is an NADPH oxidoreductase that contains a flavin mononucleotide as a prosthetic group. The OYE from Trypanosoma cruzi, which produces prostaglandin F{sub 2α}, a potent mediator of various physiological and pathological processes, from prostaglandin H2. The protein was recombinantly expressed and purified from Escherichia coli and was crystallized using the hanging-drop vapour-diffusion method. The crystal belongs to the monoclinic space group P2{sub 1}, with unit-cell parameters a = 56.3, b = 78.8, c = 78.8 Å, β = 93.4° and two moleculesmore » per asymmetric unit. The crystals were suitable for X-ray crystallographic studies and diffracted to 1.70 Å resolution. A Patterson search method is in progress using the structure of OYE from Pseudomonas putida as a starting model.« less

Crystallographic and magnetic structure of UCu{sub 1.5}Sn{sub 2}

DOE Office of Scientific and Technical Information (OSTI.GOV)

Purwanto, A.; Robinson, R.A.; Nakotte, H.

1996-04-01

We report on the crystallographic and magnetic structures of the antiferromagnet UCu{sub 1.5}Sn{sub 2}, as determined by x-ray and neutron powder diffraction. It crystallizes in the tetragonal CaBe{sub 2}Ge{sub 2} structure type, with space group P/4nmm, and we find no site disorder between two different Sn2{ital c} sites, in contrast with a previous report. UCu{sub 1.5}Sn{sub 2} orders antiferromagnetically with a N{acute e}el temperature of about 110 K. This is unusually high among uranium intermetallics. The uranium moments align along the {ital c} axis in a collinear arrangement but alternating along the {ital c} axis. The low-temperature uranium moment ismore » 2.01{mu}{sub {ital B}}. {copyright} {ital 1996 American Institute of Physics.}« less

Production, Purification and Preliminary X-ray Crystallographic Studies of Adeno-Associated Virus Serotype 9

DOE Office of Scientific and Technical Information (OSTI.GOV)

Mitchell, M.; Nam, H; Carter, A

2009-01-01

Adeno-associated virus (AAV) serotype 9, which is under development for gene-delivery applications, shows significantly enhanced capsid-associated transduction efficiency in muscle compared with other AAV serotypes. With the aim of characterizing the structural determinants of this property, the purification, crystallization and preliminary X-ray crystallographic analyses of the AAV9 viral capsid are reported. The crystals diffracted X-rays to 2.8 A resolution using synchrotron radiation and belonged to the trigonal space group P32, with unit-cell parameters a = b = 251.0, c = 640.0 A. There are three complete viral capsids in the crystal unit cell. The orientation and position of the asymmetricmore » unit capsid have been determined by molecular-replacement methods and structure determination is in progress.« less

Crystallographic studies of gas sorption in metal–organic frameworks

PubMed Central

Carrington, Elliot J.; Vitórica-Yrezábal, Iñigo J.; Brammer, Lee

2014-01-01

Metal–organic frameworks (MOFs) are a class of porous crystalline materials of modular design. One of the primary applications of these materials is in the adsorption and separation of gases, with potential benefits to the energy, transport and medical sectors. In situ crystallography of MOFs under gas atmospheres has enabled the behaviour of the frameworks under gas loading to be investigated and has established the precise location of adsorbed gas molecules in a significant number of MOFs. This article reviews progress in such crystallographic studies, which has taken place over the past decade, but has its origins in earlier studies of zeolites, clathrates etc. The review considers studies by single-crystal or powder diffraction using either X-rays or neutrons. Features of MOFs that strongly affect gas sorption behaviour are discussed in the context of in situ crystallographic studies, specifically framework flexibility, and the presence of (organic) functional groups and unsaturated (open) metal sites within pores that can form specific interactions with gas molecules. PMID:24892587

Cambridge Crystallographic Data Centre. II. Structural Data File

ERIC Educational Resources Information Center

Allen, F. H.; And Others

1973-01-01

The Cambridge Crystallographic Data Centre is concerned with the retrieval, evaluation, synthesis, and dissemination of structural data obtained by diffraction methods. This article (Part I is EJ053033) describes the work of the center and deals with the organization and maintenance of a computerized file of numeric crystallographic structural…

Group structure and group process for effective space station astronaut teams

NASA Technical Reports Server (NTRS)

Nicholas, J. M.; Kagan, R. S.

1985-01-01

Space Station crews will encounter new problems, many derived from the social interaction of groups working in space for extended durations. Solutions to these problems must focus on the structure of groups and the interaction of individuals. A model of intervention is proposed to address problems of interpersonal relationships and emotional stress, and improve the morale, cohesiveness, and productivity of astronaut teams.

Preliminary Crystallographic Study of Hemoglobin from Buffalo (Bubalus bubalis): A Low Oxygen Affinity Species.

PubMed

Balasubramanian, Moovarkumudalvan; Moorthy, Ponnuraj Sathya; Neelagandan, Kamariah; Ponnuswamy, Mondikalipudur Nanjappa Gounder

2009-01-01

Hemoglobin is a tetrameric, iron-containing metalloprotein, which plays a vital role in the transportation of oxygen from lungs to tissues and carbon dioxide back to lungs. Though good amount of work has already been done on hemoglobins, the scarcity of data on three dimensional structures pertaining to low oxygen affinity hemoglobins from mammalian species, motivated our group to work on this problem specifically. Herein, we report the preliminary crystallographic analysis of buffalo hemoglobin, which belongs to low oxygen affinity species. The buffalo blood was collected, purified by anion exchange chromatography and crystallized with PEG 3350 using 50mM phosphate buffer at pH 6.7 as a precipitant by hanging drop vapor diffusion method. Data collection was carried out using mar345dtb image plate detector system. Buffalo hemoglobin crystallizes in orthorhombic space group P2(1)2(1)2(1) with one whole biological molecule (alpha2beta2) in the asymmetric unit with cell dimensions a=63.064A, b=74.677A, c=110.224A.

Crystallographic identification of an unexpected by-product in an Ullman's reaction toward biphenyls: 1-(4-hexyloxy-3-hydroxyphenyl)ethanone.

PubMed

Manzano, Veronica E; Baggio, Ricardo; Cukiernik, Fabio D

2015-11-01

The synthesis of 3,3'-diacetoxy-4,4'-bis(hexyloxy)biphenyl following the nickel-modified Ullmann reaction yielded a by-product which was identified successfully by crystallographic analysis as 1-(4-hexyloxy-3-hydroxyphenyl)ethanone, C14H20O3. This unexpected nonbiphenyl by-product exhibited IR, (1)H NMR, (13)C NMR and COSY (correlation spectroscopy) spectra fully consistent with the proposed structure. The compound crystallized in the orthorombic Pbca space group, with two independent formula units in the asymmetric unit (one of which was slightly disordered), and showed a supramolecular architecture in which molecules linked by hydroxy-ethanone O-H···O interactions are organized in columns separated by the aliphatic tails.

The space shuttle payload planning working groups: Executive summaries

NASA Technical Reports Server (NTRS)

1973-01-01

The findings of a space shuttle payload planning group session are presented. The purpose of the workshop is: (1) to provide guidance for the design and development of the space shuttle and the spacelab and (2) to plan a space science and applications program for the 1980 time period. Individual groups were organized to cover the various space sciences, applications, technologies, and life sciences. Summaries of the reports submitted by the working groups are provided.

Recovery of crystallographic texture in remineralized dental enamel.

PubMed

Siddiqui, Samera; Anderson, Paul; Al-Jawad, Maisoon

2014-01-01

Dental caries is the most prevalent disease encountered by people of all ages around the world. Chemical changes occurring in the oral environment during the caries process alter the crystallography and microstructure of dental enamel resulting in loss of mechanical function. Little is known about the crystallographic effects of demineralization and remineralization. The motivation for this study was to develop understanding of the caries process at the crystallographic level in order to contribute towards a long term solution. In this study synchrotron X-ray diffraction combined with scanning electron microscopy and scanning microradiography have been used to correlate enamel crystallography, microstructure and mineral concentration respectively in enamel affected by natural caries and following artificial demineralization and remineralization regimes. In particular, the extent of destruction and re-formation of this complex structure has been measured. 2D diffraction patterns collected at the European Synchrotron Radiation Facility were used to quantify changes in the preferred orientation (crystallographic texture) and position of the (002) Bragg reflection within selected regions of interest in each tooth slice, and then correlated with the microstructure and local mineral mass. The results revealed that caries and artificial demineralization cause a large reduction in crystallographic texture which is coupled with the loss of mineral mass. Remineralization restores the texture to the original level seen in healthy enamel and restores mineral density. The results also showed that remineralization promotes ordered formation of new crystallites and growth of pre-existing crystallites which match the preferred orientation of healthy enamel. Combining microstructural and crystallographic characterization aids the understanding of caries and erosion processes and assists in the progress towards developing therapeutic treatments to allow affected enamel to regain

BOY SCOUTS - SPACE TASK GROUP - ASTRONAUT SHEPARD

NASA Image and Video Library

1961-06-19

S61-02455 (19 June 1961) --- Astronaut Alan B. Shepard Jr. met and talked with Boy Scouts from Franklin, Virginia on June 19, 1961. They are photographed in front of the NASA Space Task Group building at Langley Space Flight Center. Photo credit: NASA or National Aeronautics and Space Administration

The space shuttle payload planning working groups. Volume 10: Space technology

NASA Technical Reports Server (NTRS)

1973-01-01

The findings and recommendations of the Space Technology group of the space shuttle payload planning activity are presented. The elements of the space technology program are: (1) long duration exposure facility, (2) advanced technology laboratory, (3) physics and chemistry laboratory, (4) contamination experiments, and (5) laser information/data transmission technology. The space technology mission model is presented in tabular form. The proposed experiments to be conducted by each test facility are described. Recommended approaches for user community interfacing are included.

Quantum crystallographic charge density of urea

DOE Office of Scientific and Technical Information (OSTI.GOV)

Wall, Michael E.

Standard X-ray crystallography methods use free-atom models to calculate mean unit-cell charge densities. Real molecules, however, have shared charge that is not captured accurately using free-atom models. To address this limitation, a charge density model of crystalline urea was calculated using high-level quantum theory and was refined against publicly available ultra-high-resolution experimental Bragg data, including the effects of atomic displacement parameters. The resulting quantum crystallographic model was compared with models obtained using spherical atom or multipole methods. Despite using only the same number of free parameters as the spherical atom model, the agreement of the quantum model with the datamore » is comparable to the multipole model. The static, theoretical crystalline charge density of the quantum model is distinct from the multipole model, indicating the quantum model provides substantially new information. Hydrogen thermal ellipsoids in the quantum model were very similar to those obtained using neutron crystallography, indicating that quantum crystallography can increase the accuracy of the X-ray crystallographic atomic displacement parameters. Lastly, the results demonstrate the feasibility and benefits of integrating fully periodic quantum charge density calculations into ultra-high-resolution X-ray crystallographic model building and refinement.« less

Quantum crystallographic charge density of urea

DOE PAGES

Wall, Michael E.

2016-06-08

Standard X-ray crystallography methods use free-atom models to calculate mean unit-cell charge densities. Real molecules, however, have shared charge that is not captured accurately using free-atom models. To address this limitation, a charge density model of crystalline urea was calculated using high-level quantum theory and was refined against publicly available ultra-high-resolution experimental Bragg data, including the effects of atomic displacement parameters. The resulting quantum crystallographic model was compared with models obtained using spherical atom or multipole methods. Despite using only the same number of free parameters as the spherical atom model, the agreement of the quantum model with the datamore » is comparable to the multipole model. The static, theoretical crystalline charge density of the quantum model is distinct from the multipole model, indicating the quantum model provides substantially new information. Hydrogen thermal ellipsoids in the quantum model were very similar to those obtained using neutron crystallography, indicating that quantum crystallography can increase the accuracy of the X-ray crystallographic atomic displacement parameters. Lastly, the results demonstrate the feasibility and benefits of integrating fully periodic quantum charge density calculations into ultra-high-resolution X-ray crystallographic model building and refinement.« less

A preliminary neutron crystallographic study of thaumatin

DOE Office of Scientific and Technical Information (OSTI.GOV)

Teixeira, Susana C. M.; Institut Laue Langevin, 6 Rue Jules Horowitz, 38042 Grenoble; EPSAM and ISTM, Keele University, Staffordshire ST5 5BG

2008-05-01

Preliminary neutron crystallographic data from the sweet protein thaumatin have been recorded using the LADI-III diffractometer at the Institut Laue Langevin (ILL). The results illustrate the feasibility of a full neutron structural analysis aimed at further understanding the molecular basis of the perception of sweet taste. Such an analysis will exploit the use of perdeuterated thaumatin. A preliminary neutron crystallographic study of the sweet protein thaumatin is presented. Large hydrogenated crystals were prepared in deuterated crystallization buffer using the gel-acupuncture method. Data were collected to a resolution of 2 Å on the LADI-III diffractometer at the Institut Laue Langevin (ILL).more » The results demonstrate the feasibility of a full neutron crystallographic analysis of this structure aimed at providing relevant information on the location of H atoms, the distribution of charge on the protein surface and localized water in the structure. This information will be of interest for understanding the specificity of thaumatin–receptor interactions and will contribute to further understanding of the molecular mechanisms underlying the perception of taste.« less

The International Space Life Sciences Strategic Planning Working Group

NASA Technical Reports Server (NTRS)

White, Ronald J.; Rabin, Robert; Lujan, Barbara F.

1993-01-01

Throughout the 1980s, ESA and the space agencies of Canada, Germany, France, Japan, and the U.S. have pursued cooperative projects bilaterally and multilaterally to prepare for, and to respond to, opportunities in space life sciences research previously unapproachable in scale and sophistication. To cope effectively with likely future space research opportunities, broad, multilateral, coordinated strategic planning is required. Thus, life scientists from these agencies have allied to form the International Space Life Sciences Strategic Planning Working Group. This Group is formally organized under a charter that specifies the purpose of the Working Group as the development of an international strategic plan for the space life sciences, with periodic revisions as needed to keep the plan current. The plan will be policy-, not operations-oriented. The Working Group also may establish specific implementation teams to coordinate multilateral science policy in specific areas; such teams have been established for space station utilization, and for sharing of flight equipment.

Recovery of Crystallographic Texture in Remineralized Dental Enamel

PubMed Central

Siddiqui, Samera; Anderson, Paul; Al-Jawad, Maisoon

2014-01-01

Dental caries is the most prevalent disease encountered by people of all ages around the world. Chemical changes occurring in the oral environment during the caries process alter the crystallography and microstructure of dental enamel resulting in loss of mechanical function. Little is known about the crystallographic effects of demineralization and remineralization. The motivation for this study was to develop understanding of the caries process at the crystallographic level in order to contribute towards a long term solution. In this study synchrotron X-ray diffraction combined with scanning electron microscopy and scanning microradiography have been used to correlate enamel crystallography, microstructure and mineral concentration respectively in enamel affected by natural caries and following artificial demineralization and remineralization regimes. In particular, the extent of destruction and re-formation of this complex structure has been measured. 2D diffraction patterns collected at the European Synchrotron Radiation Facility were used to quantify changes in the preferred orientation (crystallographic texture) and position of the (002) Bragg reflection within selected regions of interest in each tooth slice, and then correlated with the microstructure and local mineral mass. The results revealed that caries and artificial demineralization cause a large reduction in crystallographic texture which is coupled with the loss of mineral mass. Remineralization restores the texture to the original level seen in healthy enamel and restores mineral density. The results also showed that remineralization promotes ordered formation of new crystallites and growth of pre-existing crystallites which match the preferred orientation of healthy enamel. Combining microstructural and crystallographic characterization aids the understanding of caries and erosion processes and assists in the progress towards developing therapeutic treatments to allow affected enamel to regain

Crystallographic and Spectroscopic Symmetry Notations.

ERIC Educational Resources Information Center

Sharma, B. D.

1982-01-01

Compares Schoenflies and Hermann-Mauguin notations of symmetry. Although the former (used by spectroscopists) and latter (used by crystallographers) both describe the same symmetry, there are distinct differences in the manner of description which may lead to confusion in correlating the two notations. (Author/JN)

The space shuttle payload planning working groups. Volume 2: Atmospheric and space physics

NASA Technical Reports Server (NTRS)

1973-01-01

The findings of the Atmospheric and Space Physics working group of the space shuttle mission planning activity are presented. The principal objectives defined by the group are: (1) to investigate the detailed mechanisms which control the near-space environment of the earth, (2) to perform plasma physics investigations not feasible in ground-based laboratories, and (3) to conduct investigations which are important in understanding planetary and cometary phenomena. The core instrumentation and laboratory configurations for conducting the investigations are defined.

Cluster Analysis of Time-Dependent Crystallographic Data: Direct Identification of Time-Independent Structural Intermediates

PubMed Central

Kostov, Konstantin S.; Moffat, Keith

2011-01-01

The initial output of a time-resolved macromolecular crystallography experiment is a time-dependent series of difference electron density maps that displays the time-dependent changes in underlying structure as a reaction progresses. The goal is to interpret such data in terms of a small number of crystallographically refinable, time-independent structures, each associated with a reaction intermediate; to establish the pathways and rate coefficients by which these intermediates interconvert; and thereby to elucidate a chemical kinetic mechanism. One strategy toward achieving this goal is to use cluster analysis, a statistical method that groups objects based on their similarity. If the difference electron density at a particular voxel in the time-dependent difference electron density (TDED) maps is sensitive to the presence of one and only one intermediate, then its temporal evolution will exactly parallel the concentration profile of that intermediate with time. The rationale is therefore to cluster voxels with respect to the shapes of their TDEDs, so that each group or cluster of voxels corresponds to one structural intermediate. Clusters of voxels whose TDEDs reflect the presence of two or more specific intermediates can also be identified. From such groupings one can then infer the number of intermediates, obtain their time-independent difference density characteristics, and refine the structure of each intermediate. We review the principles of cluster analysis and clustering algorithms in a crystallographic context, and describe the application of the method to simulated and experimental time-resolved crystallographic data for the photocycle of photoactive yellow protein. PMID:21244840

NASA's Internal Space Weather Working Group

NASA Technical Reports Server (NTRS)

St. Cyr, O. C.; Guhathakurta, M.; Bell, H.; Niemeyer, L.; Allen, J.

2011-01-01

Measurements from many of NASA's scientific spacecraft are used routinely by space weather forecasters, both in the U.S. and internationally. ACE, SOHO (an ESA/NASA collaboration), STEREO, and SDO provide images and in situ measurements that are assimilated into models and cited in alerts and warnings. A number of years ago, the Space Weather laboratory was established at NASA-Goddard, along with the Community Coordinated Modeling Center. Within that organization, a space weather service center has begun issuing alerts for NASA's operational users. NASA's operational user community includes flight operations for human and robotic explorers; atmospheric drag concerns for low-Earth orbit; interplanetary navigation and communication; and the fleet of unmanned aerial vehicles, high altitude aircraft, and launch vehicles. Over the past three years we have identified internal stakeholders within NASA and formed a Working Group to better coordinate their expertise and their needs. In this presentation we will describe this activity and some of the challenges in forming a diverse working group.

Crystallographic tile

NASA Astrophysics Data System (ADS)

Kartono; Heri Sulistyo Utomo, R.; Priyo, Sidik S.; Titi Ujiani, SRRM

2018-05-01

A symmetry operation is a rigid motion that include reflection, rotation, translation and their combinations. These motions determine orderly repetition, that can have aesthetic appeal. So, the symmetry is often found in art, and the decorative tiles are wonderful sources of examples of symmetry. In this article, we introduce and describe the crystallographic tile (CT). Ornament decorative motif on the CT is designed with consider the symmetry operations. Surprisingly, orderly repetition of this CT can generate many variant patterns. The result of this research, orderly repetition of one motif can produce 14 patterns. Finally, we conclude that an application of the crystallography theory can increase the product competitiveness.

Crystallographic texture in oxide-dispersion-strengthened alloys

NASA Technical Reports Server (NTRS)

Whittenberger, J. D.

1982-01-01

Crystallographic and elastic moduli data are presented which document the degree of texture in several oxide dispersion-strengthened (ODS) nickel-base alloys. The existence of strong crystallographic textures in such multicrystalline alloys is considered important, since the small angle grain boundaries may be partially responsible for creep threshold stresses. Gleiter (1979) has shown that ideal, low energy boundaries will act as vacancy sources only when the applied stress is greater than a threshold stress, while large angle grain boundaries will emit vacancies at all stress levels. The continued operation of a net vacancy in an ODS alloy must be avoided, since it will lead to a localized disruption of the microstructure.

Purification, identification and preliminary crystallographic studies of Pru du amandin, an allergenic protein from Prunus dulcis

DOE Office of Scientific and Technical Information (OSTI.GOV)

Gaur, Vineet; Sethi, Dhruv K.; Salunke, Dinakar M., E-mail: dinakar@nii.res.in

The purification, identification, crystallization and preliminary crystallographic studies of an allergy-related protein, Pru du amandin, from P. dulcis nuts are reported. Food allergies appear to be one of the foremost causes of hypersensitivity reactions. Nut allergies account for most food allergies and are often permanent. The 360 kDa hexameric protein Pru du amandin, a known allergen, was purified from almonds (Prunus dulcis) by ammonium sulfate fractionation and ion-exchange chromatography. The protein was identified by a BLAST homology search against the nonredundant sequence database. Pru du amandin belongs to the 11S legumin family of seed storage proteins characterized by the presencemore » of a cupin motif. Crystals were obtained by the hanging-drop vapour-diffusion method. The crystals belong to space group P4{sub 1} (or P4{sub 3}), with unit-cell parameters a = b = 150.7, c = 164.9 Å.« less

Space Interferometry Science Working Group

NASA Astrophysics Data System (ADS)

Ridgway, Stephen T.

1992-12-01

Decisions taken by the astronomy and astrophysics survey committee and the interferometry panel which lead to the formation of the Space Interferometry Science Working Group (SISWG) are outlined. The SISWG was formed by the NASA astrophysics division to provide scientific and technical input from the community in planning for space interferometry and in support of an Astrometric Interferometry Mission (AIM). The AIM program hopes to measure the positions of astronomical objects with a precision of a few millionths of an arcsecond. The SISWG science and technical teams are described and the outcomes of its first meeting are given.

Crystallization and initial crystallographic characterization of the Corynebacterium glutamicum nitrilotriacetate monooxygenase component A

DOE Office of Scientific and Technical Information (OSTI.GOV)

Kim, Kyung-Jin, E-mail: kkj@postech.ac.kr; Kim, Sujin; Lee, Sujin

2006-11-01

The Corynebacterium glutamicum NTA monooxygenase component A protein, which plays the central role in NTA biodegradation, was crystallized. The initial X-ray crystallographic characterization is reported. Safety and environmental concerns have recently dictated the proper disposal of nitrilotriacetate (NTA). Biodegradation of NTA is initiated by NTA monooxygenase, which is composed of two proteins: component A and component B. The NTA monooxygenase component A protein from Corynebacterium glutamicum was crystallized using the sitting-drop vapour-diffusion method in the presence of ammonium sulfate as the precipitant. X-ray diffraction data were collected to a maximum resolution of 2.5 Å on a synchrotron beamline. The crystalmore » belongs to the monoclinic space group C2, with unit-cell parameters a = 111.04, b = 98.51, c = 171.61 Å, β = 101.94°. The asymmetric unit consists of four molecules, corresponding to a packing density of 2.3 Å{sup 3} Da{sup −1}. The structure was solved by molecular replacement. Structure refinement is in progress.« less

Phormidium phycoerythrin forms hexamers in crystals: a crystallographic study

PubMed Central

Sonani, Ravi Raghav; Sharma, Mahima; Gupta, Gagan Deep; Kumar, Vinay; Madamwar, Datta

2015-01-01

The crystallographic analysis of a marine cyanobacterium (Phormidium sp. A09DM) phycoerythrin (PE) that shows distinct sequence features compared with known PE structures from cyanobacteria and red algae is reported. Phormidium PE was crystallized using the sitting-drop vapour-diffusion method with ammonium sulfate as a precipitant. Diffraction data were collected on the protein crystallography beamline at the Indus-2 synchrotron. The crystals diffracted to about 2.1 Å resolution at 100 K. The crystals, with an apparent hexagonal morphology, belonged to space group P1, with unit-cell parameters a = 108.3, b = 108.4 Å, c = 116.6 Å, α = 78.94, β = 82.50, γ = 60.34°. The molecular-replacement solution confirmed the presence of 12 αβ monomers in the P1 cell. The Phormidium PE elutes as an (αβ)3 trimer of αβ monomers from a molecular-sieve column and exists as [(αβ)3]2 hexamers in the crystal lattice. Unlike red algal PE proteins, the hexamers of Phormidium PE do not form higher-order structures in the crystals. The existence of only one characteristic visual absorption band at 564 nm suggests the presence of phycoerythrobilin chromophores, and the absence of any other types of bilins, in the Phormidium PE assembly. PMID:26249689

Production, crystallization and preliminary crystallographic analysis of Allochromatium vinosum thiosulfate dehydrogenase TsdA, an unusual acidophilic c-type cytochrome

PubMed Central

Brito, José A.; Gutierres, André; Denkmann, Kevin; Dahl, Christiane; Archer, Margarida

2014-01-01

The ability to perform the very simple oxidation of two molecules of thiosulfate to tetrathionate is widespread among prokaryotes. Despite the prevalent occurrence of tetrathionate formation and its well documented significance within the sulfur cycle, little is known about the enzymes that catalyze the oxidative condensation of two thiosulfate anions. To fill this gap, the thiosulfate dehydrogenase (TsdA) enzyme from the purple sulfur bacterium Allochromatium vinosum was recombinantly expressed in Escherichia coli, purified and crystallized, and a crystallographic data set was collected. The crystals belonged to the monoclinic space group C2, with unit-cell parameters a = 79.2, b = 69.9, c = 57.9 Å, β = 129.3°, contained one monomer per asymmetric unit and diffracted to a resolution of 1.98 Å. PMID:25286955

Crystallographic Mapping of Guided Nanowires by Second Harmonic Generation Polarimetry

PubMed Central

2017-01-01

The growth of horizontal nanowires (NWs) guided by epitaxial and graphoepitaxial relations with the substrate is becoming increasingly attractive owing to the possibility of controlling their position, direction, and crystallographic orientation. In guided NWs, as opposed to the extensively characterized vertically grown NWs, there is an increasing need for understanding the relation between structure and properties, specifically the role of the epitaxial relation with the substrate. Furthermore, the uniformity of crystallographic orientation along guided NWs and over the substrate has yet to be checked. Here we perform highly sensitive second harmonic generation (SHG) polarimetry of polar and nonpolar guided ZnO NWs grown on R-plane and M-plane sapphire. We optically map large areas on the substrate in a nondestructive way and find that the crystallographic orientations of the guided NWs are highly selective and specific for each growth direction with respect to the substrate lattice. In addition, we perform SHG polarimetry along individual NWs and find that the crystallographic orientation is preserved along the NW in both polar and nonpolar NWs. While polar NWs show highly uniform SHG along their axis, nonpolar NWs show a significant change in the local nonlinear susceptibility along a few micrometers, reflected in a reduction of 40% in the ratio of the SHG along different crystal axes. We suggest that these differences may be related to strain accumulation along the nonpolar wires. We find SHG polarimetry to be a powerful tool to study both selectivity and uniformity of crystallographic orientations of guided NWs with different epitaxial relations. PMID:28094977

Crystallographic Mapping of Guided Nanowires by Second Harmonic Generation Polarimetry.

PubMed

Neeman, Lior; Ben-Zvi, Regev; Rechav, Katya; Popovitz-Biro, Ronit; Oron, Dan; Joselevich, Ernesto

2017-02-08

The growth of horizontal nanowires (NWs) guided by epitaxial and graphoepitaxial relations with the substrate is becoming increasingly attractive owing to the possibility of controlling their position, direction, and crystallographic orientation. In guided NWs, as opposed to the extensively characterized vertically grown NWs, there is an increasing need for understanding the relation between structure and properties, specifically the role of the epitaxial relation with the substrate. Furthermore, the uniformity of crystallographic orientation along guided NWs and over the substrate has yet to be checked. Here we perform highly sensitive second harmonic generation (SHG) polarimetry of polar and nonpolar guided ZnO NWs grown on R-plane and M-plane sapphire. We optically map large areas on the substrate in a nondestructive way and find that the crystallographic orientations of the guided NWs are highly selective and specific for each growth direction with respect to the substrate lattice. In addition, we perform SHG polarimetry along individual NWs and find that the crystallographic orientation is preserved along the NW in both polar and nonpolar NWs. While polar NWs show highly uniform SHG along their axis, nonpolar NWs show a significant change in the local nonlinear susceptibility along a few micrometers, reflected in a reduction of 40% in the ratio of the SHG along different crystal axes. We suggest that these differences may be related to strain accumulation along the nonpolar wires. We find SHG polarimetry to be a powerful tool to study both selectivity and uniformity of crystallographic orientations of guided NWs with different epitaxial relations.

Professional Discussion Groups: Informal Learning in a Third Space

ERIC Educational Resources Information Center

Jordan, Robert A.

2013-01-01

In this ethnographic study, I explored two discussion groups and discovered Third Space elements such as cultural hybridity, counterscript, and sharing of experiences and resources contributed to a safe learning environment existing at the boundaries between participant personal and professional spaces. The groups operated under the auspices of a…

Purification, identification and preliminary crystallographic studies of a 2S albumin seed protein from Lens culinaris

DOE Office of Scientific and Technical Information (OSTI.GOV)

Gupta, Pankaj; Gaur, Vineet; Salunke, Dinakar M., E-mail: dinakar@nii.res.in

2008-08-01

A 2S albumin from L. culinaris was purified and crystallized and preliminary crystallographic studies were carried out. Lens culinaris (lentil) is a widely consumed high-protein-content leguminous crop. A 2S albumin protein (26.5 kDa) has been identified using NH{sub 2}-terminal sequencing from a 90% ammonium sulfate saturation fraction of total L. culinaris seed protein extract. The NH{sub 2}-terminal sequence shows very high homology to PA2, an allergy-related protein from Pisum sativum. The 2S albumin protein was purified using a combination of size-exclusion and ion-exchange chromatography. Crystals of the 2S seed albumin obtained using the hanging-drop vapour-diffusion method diffracted to 2.5 Åmore » resolution and were indexed in space group P4{sub 1} (or P4{sub 3}), with unit-cell parameters a = b = 78.6, c = 135.2 Å.« less

Crystallization and preliminary crystallographic analysis of l-asparaginase from Erwinia carotovora

PubMed Central

Wikman, Linnea E. K.; Krasotkina, Julya; Kuchumova, Anastasia; Sokolov, Nikolay N.; Papageorgiou, Anastassios C.

2005-01-01

Bacterial l-asparaginases have been used as therapeutic agents in the treatment of acute childhood lymphoblastic leukaemia for over 30 y. However, their use is limited owing to the glutaminase activity of the administered enzymes, which results in serious side effects. In contrast, l-asparaginase from Erwinia carotovora exhibits low glutaminase activity at physiological concentrations of l-asparagine and l-glutamine in the blood. Recombinant Er. carotovora l-­asparaginase was crystallized in the presence of l-glutamate by the hanging-drop vapour-diffusion method using 10 mg ml−1 purified enzyme, 16–18%(w/v) PEG 3350 and 0.2 M NaF. X-ray diffraction data were collected to 2.6 Å at 293 K using an in-house rotating-anode generator. The crystals belong to the monoclinic P21 space group, with unit-cell parameters a = 78.0, b = 112.3, c = 78.7 Å, β = 101.9° and a homotetramer in the crystallographic asymmetric unit. A molecular-replacement solution has been found and refinement is currently in progress. The crystal structure may provide leads towards protein-engineering efforts aimed at safer asparaginase administration in leukaemia treatment. PMID:16511054

X-ray crystallographic data for minerals

USGS Publications Warehouse

Robie, Richard A.; Bethke, Philip M.; Toulmin, M.S.; Edwards, Jerry L.

1963-01-01

X-ray crystallographic data are of particular importance to the mineralogist. Beyond the considerations of structural chemistry they provide. one of the most accurate methods for phase and/or compositional determination and for obtaining _the molar volumes and densities of minerals {Robie and Bethke, 1962).

Crystallographic Orientation Identification in Multicrystalline Silicon Wafers Using NIR Transmission Intensity

NASA Astrophysics Data System (ADS)

Skenes, Kevin; Kumar, Arkadeep; Prasath, R. G. R.; Danyluk, Steven

2018-02-01

Near-infrared (NIR) polariscopy is a technique used for the non-destructive evaluation of the in-plane stresses in photovoltaic silicon wafers. Accurate evaluation of these stresses requires correct identification of the stress-optic coefficient, a material property which relates photoelastic parameters to physical stresses. The material stress-optic coefficient of silicon varies with crystallographic orientation. This variation poses a unique problem when measuring stresses in multicrystalline silicon (mc-Si) wafers. This paper concludes that the crystallographic orientation of silicon can be estimated by measuring the transmission of NIR light through the material. The transmission of NIR light through monocrystalline wafers of known orientation were compared with the transmission of NIR light through various grains in mc-Si wafers. X-ray diffraction was then used to verify the relationship by obtaining the crystallographic orientations of these assorted mc-Si grains. Variation of transmission intensity for different crystallographic orientations is further explained by using planar atomic density. The relationship between transmission intensity and planar atomic density appears to be linear.

Crystallographic CourseWare

NASA Astrophysics Data System (ADS)

Kastner, Margaret E.; Vasbinder, Eric; Kowalcyzk, Deborah; Jackson, Sean; Giammalvo, Joseph; Braun, James; Dimarco, Keith

2000-09-01

Literature Cited

1. International Tables for Crystallography: Volume A: Space Group Symmetry; Hanh, T., Ed.; D. Reidel: Boston, 1983.
2. International Tables for Crystallography, Brief Teaching Edition of Volume A, Space-Group Symmetry, 3rd ed.; Hanh, T., Ed.; Dordrecht: Boston, 1993.
3. Kastner, M. E. J. Appl. Crystallogr. 1999, 32, 327-331.
4. Macromedia Director, version 6.5; Macromedia, Inc., San Francisco, CA; 1998.
5. QuickTime, version 3.0; Apple Computer: Cupertino, CA, 1998.
6. ToolBook II, Instructor, version 6.0; Asymetrix: Bellevue, WA, 1998.
7. HyperCard 2.3.5; Apple Computer: Cupertino, CA, 1998.

Crystallographic Data Centre Services and Publications.

ERIC Educational Resources Information Center

Cambridge Univ. (England). Chemical Lab.

The Cambridge Crystallographic Data Centre is concerned with the retrieval, evaluation, synthesis, and dissemination of structural data based on diffraction methods. The source of input is almost entirely primary journals. Bibliographic information and numeric data on crystal and molecular structures are on magnetic tapes. The bibliographic file…

Bi-Exact Groups, Strongly Ergodic Actions and Group Measure Space Type III Factors with No Central Sequence

NASA Astrophysics Data System (ADS)

Houdayer, Cyril; Isono, Yusuke

2016-12-01

We investigate the asymptotic structure of (possibly type III) crossed product von Neumann algebras {M = B rtimes Γ} arising from arbitrary actions {Γ \\curvearrowright B} of bi-exact discrete groups (e.g. free groups) on amenable von Neumann algebras. We prove a spectral gap rigidity result for the central sequence algebra {N' \\cap M^ω} of any nonamenable von Neumann subalgebra with normal expectation {N subset M}. We use this result to show that for any strongly ergodic essentially free nonsingular action {Γ \\curvearrowright (X, μ)} of any bi-exact countable discrete group on a standard probability space, the corresponding group measure space factor {L^∞(X) rtimes Γ} has no nontrivial central sequence. Using recent results of Boutonnet et al. (Local spectral gap in simple Lie groups and applications, 2015), we construct, for every {0 < λ ≤ 1}, a type {III_λ} strongly ergodic essentially free nonsingular action {F_∞ \\curvearrowright (X_λ, μ_λ)} of the free group {{F}_∞} on a standard probability space so that the corresponding group measure space type {III_λ} factor {L^∞(X_λ, μ_λ) rtimes F_∞} has no nontrivial central sequence by our main result. In particular, we obtain the first examples of group measure space type {III} factors with no nontrivial central sequence.

Expression, purification, crystallization and preliminary X-ray crystallographic analysis of a resuscitation-promoting factor from Mycobacterium tuberculosis

DOE Office of Scientific and Technical Information (OSTI.GOV)

Ruggiero, Alessia; Tizzano, Barbara; Geerlof, Arie

2007-10-01

The first crystallization of a resuscitation-promoting factor has been performed. Multiwavelength anomalous dispersion experiments have been carried out to obtain experimental phases using data at 2.9 Å resolution from a selenomethionine derivative. The resuscitation-promoting factor RpfB, the most complex of the five resuscitation-promoting factors produced by M. tuberculosis, is devoted to bacterial reactivation from the dormant state. RpfB consists of 362 residues predicted to form five domains. An RpfB fragment containing the protein catalytic domain and a G5 domain has been successfully crystallized using vapour-diffusion methods. This is the first crystallographic study of a resuscitation-promoting factor. Crystals of this proteinmore » belong to space group I422, with unit-cell parameters a = 97.63, b = 97.63, c = 114.87 Å. Diffraction data have also been collected from a selenomethionine derivative at 2.9 Å resolution. Model building using the phases derived from the multiwavelength anomalous dispersion experiment is in progress.« less

Purification, crystallization and preliminary crystallographic studies of the TLDc domain of oxidation resistance protein 2 from zebrafish

PubMed Central

Alsarraf, Husam M. A. B.; Laroche, Fabrice; Spaink, Herman; Thirup, Søren; Blaise, Mickael

2011-01-01

Cell metabolic processes are constantly producing reactive oxygen species (ROS), which have deleterious effects by triggering, for example, DNA damage. Numerous enzymes such as catalase, and small compounds such as vitamin C, provide protection against ROS. The TLDc domain of the human oxidation resistance protein has been shown to be able to protect DNA from oxidative stress; however, its mechanism of action is still not understood and no structural information is available on this domain. Structural information on the TLDc domain may therefore help in understanding exactly how it works. Here, the purification, crystallization and preliminary crystallographic studies of the TLDc domain from zebrafish are reported. Crystals belonging to the orthorhombic space group P21212 were obtained and diffracted to 0.97 Å resolution. Selenomethionine-substituted protein could also be crystallized; these crystals diffracted to 1.1 Å resolution and the structure could be solved by SAD/MAD methods. PMID:22102041

Crystallographically Anisotropic Shape of Forsterite: New Probe for Evaluating Dust Formation History from Infrared Spectroscopy

NASA Astrophysics Data System (ADS)

Takigawa, Aki; Tachibana, Shogo

2012-05-01

Crystalline dust has been observed by infrared spectroscopy around dust-enshrouded asymptotic giant branch stars, in protoplanetary disks, and from some comets. Crystalline materials often have a specific shape related to a specific crystallographic orientation (crystallographically anisotropic shape), which reflects the anisotropic nature of crystals, and their infrared spectral features depend on crystallographically anisotropic shapes. The crystallographically anisotropic shape is thus a potentially powerful probe to evaluate circumstellar dust-forming conditions quantitatively. In order to assess the possibility to determine the crystallographically anisotropic shape from infrared spectra, we calculated mass absorption coefficients for ellipsoidal forsterite particles, the most abundant circumstellar crystalline silicate, elongated and flattened along the crystallographic a-, b-, and c-axes with various aspect ratios in the wavelength range of 9-70 μm. It was found that differences in infrared features caused by various crystallographicaly anisotropic shapes are distinguishable from each other irrespective of the effects of temperature, size, chemical composition, and grain edges of forsterite in the range of 9-12 μm and 15-20 μm. We thus concluded that the crystallographically anisotropic shape of forsterite can be deduced from peak features in infrared spectra. We also showed that the crystallographically anisotropic shapes formed by evaporation and condensation of forsterite can be distinguished from each other and the temperature condition for evaporation can be evaluated from the peak features. We applied the present results to the infrared spectrum of a protoplanetary disk HD100546 and found that a certain fraction (~25%) of forsterite dust may have experienced high-temperature evaporation (>1600 K).

Environmental interactions in space exploration: Environmental interactions working group

NASA Technical Reports Server (NTRS)

Kolecki, Joseph C.; Hillard, G. Barry

1992-01-01

With the advent of the Space Exploration Initiative, the possibility of designing and using systems on scales heretofore unattempted presents exciting new challenges in systems design and space science. The environments addressed by the Space Exploration Initiative include the surfaces of the Moon and Mars, as well as the varied plasma and field environments which will be encountered by humans and cargo enroute to these destinations. Systems designers will need to understand environmental interactions and be able to model these mechanisms from the earliest conceptual design stages through design completion. To the end of understanding environmental interactions and establishing robotic precursor mission requirements, an Environmental Interactions Working Group was established as part of the Robotic Missions Working Group. The working group is described, and its current activities are updated.

Optical Fiber Assemblies for Space Flight from the NASA Goddard Space Flight Center, Photonics Group

NASA Technical Reports Server (NTRS)

Ott, Melanie N.; Thoma, William Joe; LaRocca, Frank; Chuska, Richard; Switzer, Robert; Day, Lance

2009-01-01

The Photonics Group at NASA Goddard Space Flight Center in the Electrical Engineering Division of the Advanced Engineering and Technologies Directorate has been involved in the design, development, characterization, qualification, manufacturing, integration and anomaly analysis of optical fiber subsystems for over a decade. The group supports a variety of instrumentation across NASA and outside entities that build flight systems. Among the projects currently supported are: The Lunar Reconnaissance Orbiter, the Mars Science Laboratory, the James Webb Space Telescope, the Express Logistics Carrier for the International Space Station and the NASA Electronic Parts. and Packaging Program. A collection of the most pertinent information gathered during project support over the past year in regards to space flight performance of optical fiber components is presented here. The objective is to provide guidance for future space flight designs of instrumentation and communication systems.

Crystallographic analysis of ground and space thermostable T1 lipase crystal obtained via counter diffusion method approach.

PubMed

Mohamad Aris, Sayangku Nor Ariati; Thean Chor, Adam Leow; Mohamad Ali, Mohd Shukuri; Basri, Mahiran; Salleh, Abu Bakar; Raja Abd Rahman, Raja Noor Zaliha

2014-01-01

Three-dimensional structure of thermostable lipase is much sought after nowadays as it is important for industrial application mainly found in the food, detergent, and pharmaceutical sectors. Crystallization utilizing the counter diffusion method in space was performed with the aim to obtain high resolution diffracting crystals with better internal order to improve the accuracy of the structure. Thermostable T1 lipase enzyme has been crystallized in laboratory on earth and also under microgravity condition aboard Progress spacecraft to the ISS in collaboration with JAXA (Japanese Aerospace Exploration Agency). This study is conducted with the aims of improving crystal packing and structure resolution. The diffraction data set for ground grown crystal was collected to 1.3 Å resolution and belonged to monoclinic C2 space group with unit cell parameters a = 117.40 Å, b = 80.95 Å, and c = 99.81 Å, whereas the diffraction data set for space grown crystal was collected to 1.1 Å resolution and belonged to monoclinic C2 space group with unit cell parameters a = 117.31 Å, b = 80.85 Å, and c = 99.81 Å. The major difference between the two crystal growth systems is the lack of convection and sedimentation in microgravity environment resulted in the growth of much higher quality crystals of T1 lipase.

The Crystallographic Structure of Panicum Mosaic Virus (PMV)

PubMed Central

Makino, Debora L.; Larson, Steven B.; McPherson, Alexander

2012-01-01

The structure of Panicum Mosaic Virus (PMV) was determined by X-ray diffraction analysis to 2.9 Å resolution. The crystals were of pseudo symmetry F23; the true crystallographic unit cell was of space group P21 with a=411.7 Å, b=403.9 Å and c=412.5 Å, with β=89.7°. The asymmetric unit was two entire T=3 virus particles, or 360 protein subunits. The structure was solved by conventional molecular replacement from two distant homologues, Cocksfoot Mottle Virus (CfMV) and Tobacco Necrosis Virus (TNV), of ~20% sequence identity followed by phase extension. The model was initially refined with exact icosahedral constraints and then with icosahedral restraints. The virus has Ca++ ions octahedrally coordinated by six aspartic acid residues on quasi threefold axes, which is completely different than for either CfMV or TNV. Amino terminal residues 1–53, 1–49 and 1-21 of the A, B and C subunits, respectively, and the four C-terminal residues (239-242) are not visible in electron density maps. The additional ordered residues of the C chain form a prominent “arm” that intertwines with symmetry equivalent “arms” at icosahedral threefold axes, as was seen in both CfMV and TNV. A 17 nucleotide hairpin segment of genomic RNA is icosahedrally ordered and bound at 60 equivalent sites at quasi twofold A–B subunit interfaces at the interior surface of the capsid. This segment of RNA may serve as a conformational switch for coat protein subunits, as has been proposed for similar RNA segments in other viruses. PMID:23123270

The space shuttle payload planning working groups: Volume 9: Materials processing and space manufacturing

NASA Technical Reports Server (NTRS)

1973-01-01

The findings and recommendations of the Materials Processing and Space Manufacturing group of the space shuttle payload planning activity are presented. The effects of weightlessness on the levitation processes, mixture stability, and control over heat and mass transport in fluids are considered for investigation. The research and development projects include: (1) metallurgical processes, (2) electronic materials, (3) biological applications, and (4)nonmetallic materials and processes. Additional recommendations are provided concerning the allocation of payload space, acceptance of experiments for flight, flight qualification, and private use of the space shuttle.

A crystallographic perspective on sharing data and knowledge

NASA Astrophysics Data System (ADS)

Bruno, Ian J.; Groom, Colin R.

2014-10-01

The crystallographic community is in many ways an exemplar of the benefits and practices of sharing data. Since the inception of the technique, virtually every published crystal structure has been made available to others. This has been achieved through the establishment of several specialist data centres, including the Cambridge Crystallographic Data Centre, which produces the Cambridge Structural Database. Containing curated structures of small organic molecules, some containing a metal, the database has been produced for almost 50 years. This has required the development of complex informatics tools and an environment allowing expert human curation. As importantly, a financial model has evolved which has, to date, ensured the sustainability of the resource. However, the opportunities afforded by technological changes and changing attitudes to sharing data make it an opportune moment to review current practices.

National facilities study. Volume 5: Space research and development facilities task group

NASA Technical Reports Server (NTRS)

1994-01-01

With the beginnings of the U.S. space program, there was a pressing need to develop facilities that could support the technology research and development, testing, and operations of evolving space systems. Redundancy in facilities that was once and advantage in providing flexibility and schedule accommodation is instead fast becoming a burden on scarce resources. As a result, there is a clear perception in many sectors that the U.S. has many space R&D facilities that are under-utilized and which are no longer cost-effective to maintain. At the same time, it is clear that the U.S. continues to possess many space R&D facilities which are the best -- or among the best -- in the world. In order to remain world class in key areas, careful assessment of current capabilities and planning for new facilities is needed. The National Facility Study (NFS) was initiated in 1992 to develop a comprehensive and integrated long-term plan for future aerospace facilities that meets current and projected government and commercial needs. In order to assess the nation's capability to support space research and development (R&D), a Space R&D Task Group was formed. The Task Group was co-chaired by NASA and DOD. The Task Group formed four major, technologically- and functionally- oriented working groups: Human and Machine Operations; Information and Communications; Propulsion and Power; and Materials, Structures, and Flight Dynamics. In addition to these groups, three supporting working groups were formed: Systems Engineering and Requirements; Strategy and Policy; and Costing Analysis. The Space R&D Task Group examined several hundred facilities against the template of a baseline mission and requirements model (developed in common with the Space Operations Task Group) and a set of excursions from the baseline. The model and excursions are described in Volume 3 of the NFS final report. In addition, as a part of the effort, the group examined key strategic issues associated with space R

Radiological Protection in Space: Indication from the ICRP Task Group

NASA Astrophysics Data System (ADS)

Dietze, Günther

In 2007 the International Commission on Radiological Protection (ICRP) has established a Task Group (Radiation Protection in Space) dealing with the problems of radiation protection of astronauts in space missions. Its first task is a report on "Assessment of Radiation Exposure of Astronauts in Space". When the ICRP published its general recommendations for radiological protection in 2007 (ICRP Publication 103 following ICRP Publication 60 (1991)) it was obvious that these recommendations do not really consider the special situation of astronauts in space. The radiation field with its high content of charged particles of very high energies strongly differs from usual radiation fields on ground. For example, this has consequences for the assessment of doses in the body of astronauts. The ICRP Task Group has discussed this situation and the presentation will deal with some consequences for the concept of radiation dosimetry and radiological protection in space. This includes e. g. the assessment of organ doses and the application of the effective dose concept with its definition of radiation weighting factors. Radiation quality of high energy heavy ions may be defined different than usually performed on ground. An approach of using the quality factor concept in the definition of an "effective dose" is favored for application in space missions similar to the method proposed in NCRP Report 142. New data calculated on the basis of the reference anthropomorphic voxel phantoms recommended by ICRP support this procedure. Individual dosimetry is a further subject of discussion in the Task Group. While the operational dose equivalent quantities generally in use in radiation protection on ground are not helpful for applications in space, different procedures of the assessment of organ and effective doses are applied. The Task Group is dealing with this situation.

Student "Facebook" Groups as a Third Space: Between Social Life and Schoolwork

ERIC Educational Resources Information Center

Aaen, Janus; Dalsgaard, Christian

2016-01-01

The paper examines educational potentials of "Facebook" groups that are created and managed by students without any involvement from teachers. The objective is to study student-managed "Facebook" groups as a "third space" between the institutional space of teacher-managed "Facebook" groups and the…

Dependence of Crystallographic Orientation on Pitting Corrosion Behavior of Ni-Fe-Cr Alloy 028

NASA Astrophysics Data System (ADS)

Zhang, LiNa; Szpunar, Jerzy A.; Dong, JianXin; Ojo, Olanrewaju A.; Wang, Xu

2018-06-01

The influence of crystallographic orientation on the pitting corrosion behavior of Ni-Fe-Cr alloy 028 was studied using a combination of X-ray diffraction (XRD), electron backscatter diffraction (EBSD), potentiodynamic polarization technique, and atomic force microscopy (AFM). The results show that there is anisotropy of pitting corrosion that strongly depends on crystallographic orientation of the surface plane. The distribution of pit density in a standard stereographic triangle indicates that the crystallographic planes close to {100} are more prone to pitting corrosion compared to planes {110} and {111}. The surface energy calculation of (001) and (111) shows that the plane with a high atomic packing density has a low surface energy with concomitant strong resistance to pitting corrosion. A correlation function between crystallographic orientation and pitting corrosion susceptibility suggests a method that not only predicts the pitting resistance of known textured materials, but also could help to improve corrosion resistance by controlling material texture.

Study of liquid crystal space groups using controlled tilting with cryogenic transmission electron microscopy.

PubMed

Sagalowicz, Laurent; Acquistapace, Simone; Watzke, Heribert J; Michel, Martin

2007-11-20

We developed a method that enables differentiation between liquid crystalline-phase particles corresponding to different space groups. It consists of controlled tilting of the specimen to observe different orientations of the same particle using cryogenic transmission electron microscopy. This leads to the visualization of lattice planes (or reflections) that are present for a given structure and absent for the other one(s) and that give information on liquid crystalline structures and their space groups. In particular, we show that we can unambiguously distinguish among particles having the inverted micellar cubic (space group Fd(3)m, 227), the inverted bicontinuous gyroid (space group Ia(3)d, 230), the inverted bicontinuous diamond (space group Pn(3)m, 224), and the inverted bicontinuous primitive cubic structure (space group Im(3)m, 229).

CRYSNET manual. Informal report. [Hardware and software of crystallographic computing network

DOE Office of Scientific and Technical Information (OSTI.GOV)

None,

1976-07-01

This manual describes the hardware and software which together make up the crystallographic computing network (CRYSNET). The manual is intended as a users' guide and also provides general information for persons without any experience with the system. CRYSNET is a network of intelligent remote graphics terminals that are used to communicate with the CDC Cyber 70/76 computing system at the Brookhaven National Laboratory (BNL) Central Scientific Computing Facility. Terminals are in active use by four research groups in the field of crystallography. A protein data bank has been established at BNL to store in machine-readable form atomic coordinates and othermore » crystallographic data for macromolecules. The bank currently includes data for more than 20 proteins. This structural information can be accessed at BNL directly by the CRYSNET graphics terminals. More than two years of experience has been accumulated with CRYSNET. During this period, it has been demonstrated that the terminals, which provide access to a large, fast third-generation computer, plus stand-alone interactive graphics capability, are useful for computations in crystallography, and in a variety of other applications as well. The terminal hardware, the actual operations of the terminals, and the operations of the BNL Central Facility are described in some detail, and documentation of the terminal and central-site software is given. (RWR)« less

The birth of an infant decreases group spacing in a zoo-housed lowland gorilla group (Gorilla gorilla gorilla).

PubMed

Kurtycz, Laura M; Shender, Marisa A; Ross, Stephen R

2014-01-01

Changes in group composition can alter the behavior of social animals such as gorillas. Although gorilla births are presumed to affect group spacing patterns, there is relatively little data about how these events affect gorilla group cohesion. We investigated how members of a western lowland gorilla group (n = 6) at Lincoln Park Zoo (Chicago, IL, USA) spaced themselves prior to and after the birth of an infant, to investigate changes in group cohesion. Gorillas were housed in an indoor-outdoor enclosure in which access to the outdoors was permitted when temperatures exceeded 5°C. We recorded spatial locations of each group member using 30-min group scans on tablet computers with an electronic map interface, as well as noting their access to outdoor areas. Data from the 4 months following the birth was compared to a control period corresponding to early pregnancy. We measured distances between all possible group dyads for each scan and subsequently calculated a mean distance between all group members. An ANOVA revealed that access to the outdoors had no effect on group spacing (F(1,56) = 0.066, P = 0.799). However, the presence of an infant resulted in a significant reduction in inter-individual distance (F(1,56) = 23.988, P = 0.000), decreasing inter-individual spacing by 12.5%. This information helps characterize the behavioral impact of a new birth on captive gorilla social structure and could potentially inform future management of breeding gorilla groups. © 2014 Wiley Periodicals, Inc.

System theory on group manifolds and coset spaces.

NASA Technical Reports Server (NTRS)

Brockett, R. W.

1972-01-01

The purpose of this paper is to study questions regarding controllability, observability, and realization theory for a particular class of systems for which the state space is a differentiable manifold which is simultaneously a group or, more generally, a coset space. We show that it is possible to give rather explicit expressions for the reachable set and the set of indistinguishable states in the case of autonomous systems. We also establish a type of state space isomorphism theorem. Our objective is to reduce all questions about the system to questions about Lie algebras generated from the coefficient matrices entering in the description of the system and in that way arrive at conditions which are easily visualized and tested.

X-ray crystallographic characterization of rhesus macaque MHC Mamu-A*02 complexed with an immunodominant SIV-Gag nonapeptide

DOE Office of Scientific and Technical Information (OSTI.GOV)

Feng, Youjun; Graduate School, Chinese Academy of Sciences, Beijing; Qi, Jianxun

2006-01-01

X-ray crystallographic characterization of rhesus macaque MHC Mamu-A*02 complexed with an immunodominant SIV-Gag nonapeptide. Simian immunodeficiency virus (SIV) in the rhesus macaque is regarded as a classic animal model, playing a crucial role in HIV vaccine strategies and therapeutics by characterizing various cytotoxic T-lymphocyte (CTL) responses in macaque monkeys. However, the availability of well documented structural reports focusing on rhesus macaque major histocompatibility complex class I (MHC I) molecules remains extremely limited. Here, a complex of the rhesus macaque MHC I molecule (Mamu-A*02) with human β{sub 2}m and an immunodominant SIV-Gag nonapeptide, GESNLKSLY (GY9), has been crystallized. The crystal diffractsmore » X-rays to 2.7 Å resolution and belongs to space group C2, with unit-cell parameters a = 124.11, b = 110.45, c = 100.06 Å, and contains two molecules in the asymmetric unit. The availability of the structure, which is being solved by molecular replacement, will provide new insights into rhesus macaque MHC I (Mamu-A*02) presenting pathogenic SIV peptides.« less

Crystallographic data processing for free-electron laser sources

DOE Office of Scientific and Technical Information (OSTI.GOV)

White, Thomas A., E-mail: taw@physics.org; Barty, Anton; Stellato, Francesco

2013-07-01

A processing pipeline for diffraction data acquired using the ‘serial crystallography’ methodology with a free-electron laser source is described with reference to the crystallographic analysis suite CrystFEL and the pre-processing program Cheetah. A processing pipeline for diffraction data acquired using the ‘serial crystallography’ methodology with a free-electron laser source is described with reference to the crystallographic analysis suite CrystFEL and the pre-processing program Cheetah. A detailed analysis of the nature and impact of indexing ambiguities is presented. Simulations of the Monte Carlo integration scheme, which accounts for the partially recorded nature of the diffraction intensities, are presented and show thatmore » the integration of partial reflections could be made to converge more quickly if the bandwidth of the X-rays were to be increased by a small amount or if a slight convergence angle were introduced into the incident beam.« less

High-level Expression Purification Crystallization and Preliminary X-ray Crystallographic Studies of the Receptor Binding Domain of botulinum neurotoxin Serotype D

DOE Office of Scientific and Technical Information (OSTI.GOV)

Y Zhang; X Gao; G Buchko

2011-12-31

Botulinum neurotoxins (BoNTs) are highly toxic proteins for humans and animals that are responsible for the deadly neuroparalytic disease botulism. Here, details of the expression and purification of the receptor-binding domain (HCR) of BoNT/D in Escherichia coli are presented. Using a codon-optimized cDNA, BoNT/D{_}HCR was expressed at a high level (150-200 mg per litre of culture) in the soluble fraction. Following a three-step purification protocol, very pure (>98%) BoNT/D{_}HCR was obtained. The recombinant BoNT/D{_}HCR was crystallized and the crystals diffracted to 1.65 {angstrom} resolution. The crystals belonged to space group P2{sub 1}2{sub 1}2{sub 1}, with unit-cell parameters a = 60.8,more » b = 89.7, c = 93.9 {angstrom}. Preliminary crystallographic data analysis revealed the presence of one molecule in the asymmetric unit.« less

High-level expression, purification, crystallization and preliminary X-ray crystallographic studies of the receptor-binding domain of botulinum neurotoxin serotype D

DOE Office of Scientific and Technical Information (OSTI.GOV)

Zhang, Y.; Robinson, H.; Gao, X.

2010-12-01

Botulinum neurotoxins (BoNTs) are highly toxic proteins for humans and animals that are responsible for the deadly neuroparalytic disease botulism. Here, details of the expression and purification of the receptor-binding domain (HCR) of BoNT/D in Escherichia coli are presented. Using a codon-optimized cDNA, BoNT/D{_}HCR was expressed at a high level (150-200 mg per litre of culture) in the soluble fraction. Following a three-step purification protocol, very pure (>98%) BoNT/D{_}HCR was obtained. The recombinant BoNT/D{_}HCR was crystallized and the crystals diffracted to 1.65 {angstrom} resolution. The crystals belonged to space group P2{sub 1}2{sub 1}2{sub 1}, with unit-cell parameters a = 60.8,more » b = 89.7, c = 93.9 {angstrom}. Preliminary crystallographic data analysis revealed the presence of one molecule in the asymmetric unit.« less

Expression, purification, crystallization and preliminary crystallographic analysis of MxiH, a subunit of the Shigella flexneri type III secretion system needle.

PubMed

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

2006-03-01

A monodisperse truncation mutant of MxiH, the subunit of the needle from the Shigella flexneri type III secretion system (TTSS), has been overexpressed and purified. Crystals were grown of native and selenomethionine-labelled MxiH(CDelta5) and diffraction data were collected to 1.9 A resolution. The crystals belong to space group C2, with unit-cell parameters a = 183.4, b = 28.1, c = 27.8 A, beta = 96.5 degrees. An anomalous difference Patterson map calculated with the data from the SeMet-labelled crystals revealed a single peak on the Harker section v = 0. Inspection of a uranyl derivative also revealed one peak in the isomorphous difference Patterson map on the Harker section v = 0. Analysis of the self-rotation function indicates the presence of a twofold non-crystallographic symmetry axis approximately along a. The calculated Matthews coefficient is 1.9 A3 Da(-1) for two molecules per asymmetric unit, corresponding to a solvent content of 33%.

Crystallographic observation of nonenzymatic RNA primer extension.

PubMed

Zhang, Wen; Walton, Travis; Li, Li; Szostak, Jack W

2018-05-31

The importance of genome replication has inspired detailed crystallographic studies of enzymatic DNA/RNA polymerization. In contrast, the mechanism of nonenzymatic polymerization is less well understood, despite its critical role in the origin of life. Here we report the direct observation of nonenzymatic RNA primer extension through time-resolved crystallography. We soaked crystals of an RNA primer-template-dGMP complex with guanosine-5'-phosphoro-2-aminoimidazolide for increasing times. At early times we see the activated ribonucleotides bound to the template, followed by formation of the imidazolium-bridged dinucleotide intermediate. At later times, we see a new phosphodiester bond forming between the primer and the incoming nucleotide. The intermediate is pre-organized because of the constraints of base-pairing with the template and hydrogen bonding between the imidazole amino group and both flanking phosphates. Our results provide atomic-resolution insight into the mechanism of nonenzymatic primer extension, and set the stage for further structural dissection and optimization of the RNA copying process. © 2018, Zhang et al.

Johnson Space Center's Risk and Reliability Analysis Group 2008 Annual Report

NASA Technical Reports Server (NTRS)

Valentine, Mark; Boyer, Roger; Cross, Bob; Hamlin, Teri; Roelant, Henk; Stewart, Mike; Bigler, Mark; Winter, Scott; Reistle, Bruce; Heydorn,Dick

2009-01-01

The Johnson Space Center (JSC) Safety & Mission Assurance (S&MA) Directorate s Risk and Reliability Analysis Group provides both mathematical and engineering analysis expertise in the areas of Probabilistic Risk Assessment (PRA), Reliability and Maintainability (R&M) analysis, and data collection and analysis. The fundamental goal of this group is to provide National Aeronautics and Space Administration (NASA) decisionmakers with the necessary information to make informed decisions when evaluating personnel, flight hardware, and public safety concerns associated with current operating systems as well as with any future systems. The Analysis Group includes a staff of statistical and reliability experts with valuable backgrounds in the statistical, reliability, and engineering fields. This group includes JSC S&MA Analysis Branch personnel as well as S&MA support services contractors, such as Science Applications International Corporation (SAIC) and SoHaR. The Analysis Group s experience base includes nuclear power (both commercial and navy), manufacturing, Department of Defense, chemical, and shipping industries, as well as significant aerospace experience specifically in the Shuttle, International Space Station (ISS), and Constellation Programs. The Analysis Group partners with project and program offices, other NASA centers, NASA contractors, and universities to provide additional resources or information to the group when performing various analysis tasks. The JSC S&MA Analysis Group is recognized as a leader in risk and reliability analysis within the NASA community. Therefore, the Analysis Group is in high demand to help the Space Shuttle Program (SSP) continue to fly safely, assist in designing the next generation spacecraft for the Constellation Program (CxP), and promote advanced analytical techniques. The Analysis Section s tasks include teaching classes and instituting personnel qualification processes to enhance the professional abilities of our analysts

Crystallographic changes in lead zirconate titanate due to neutron irradiation

DOE PAGES

Henriques, Alexandra; Graham, Joseph T.; Landsberger, Sheldon; ...

2014-11-17

Piezoelectric and ferroelectric materials are useful as the active element in non-destructive monitoring devices for high-radiation areas. Here, crystallographic structural refinement (i.e., the Rietveld method) is used to quantify the type and extent of structural changes in PbZr 0 .5Ti 0 .5O 3 after exposure to a 1 MeV equivalent neutron fluence of 1.7 × 10 15 neutrons/cm 2. The results show a measurable decrease in the occupancy of Pb and O due to irradiation, with O vacancies in the tetragonal phase being created preferentially on one of the two O sites. The results demonstrate a method by which themore » effects of radiation on crystallographic structure may be investigated.« less

Crystallographic site swapping of La3+ ion in BaA'LaTeO6 (A' = Na, K, Rb) double perovskite type compounds: diffraction and photoluminescence evidence for the site swapping.

PubMed

Phatak, R; Gupta, S K; Krishnan, K; Sali, S K; Godbole, S V; Das, A

2014-02-28

Double perovskite type compounds of the formula BaA'LaTeO6 (A' = Na, K, Rb) were synthesized by solid state route and their crystal structures were determined by Rietveld analysis using powder X-ray diffraction and neutron diffraction data. Na compound crystallizes in the monoclinic system with P2₁/n space group whereas, K and Rb compounds crystallize in Fm3m space group. All the three compounds show rock salt type ordering at B site. Crystal structure analysis shows that La ion occupies A site in Na compound whereas, it occupies B site in K and Rb compounds according to the general formula of AA'BB'O6 for a double perovskite type compound. Effect of this crystallographic site swapping of the La ion was also observed in the photoluminescence study by doping Eu(3+) in La(3+) site. The large decrease in the intensity of the electric dipole ((5)D0-(7)F2) transition in the Rb compound compared to the Na compound indicates that Eu(3+) ion resides in the centrosymmetric octahedral environment in the Rb compound.

Automated docking of ligands to an artificial active site: augmenting crystallographic analysis with computer modeling

NASA Astrophysics Data System (ADS)

Rosenfeld, Robin J.; Goodsell, David S.; Musah, Rabi A.; Morris, Garrett M.; Goodin, David B.; Olson, Arthur J.

2003-08-01

The W191G cavity of cytochrome c peroxidase is useful as a model system for introducing small molecule oxidation in an artificially created cavity. A set of small, cyclic, organic cations was previously shown to bind in the buried, solvent-filled pocket created by the W191G mutation. We docked these ligands and a set of non-binders in the W191G cavity using AutoDock 3.0. For the ligands, we compared docking predictions with experimentally determined binding energies and X-ray crystal structure complexes. For the ligands, predicted binding energies differed from measured values by ± 0.8 kcal/mol. For most ligands, the docking simulation clearly predicted a single binding mode that matched the crystallographic binding mode within 1.0 Å RMSD. For 2 ligands, where the docking procedure yielded an ambiguous result, solutions matching the crystallographic result could be obtained by including an additional crystallographically observed water molecule in the protein model. For the remaining 2 ligands, docking indicated multiple binding modes, consistent with the original electron density, suggesting disordered binding of these ligands. Visual inspection of the atomic affinity grid maps used in docking calculations revealed two patches of high affinity for hydrogen bond donating groups. Multiple solutions are predicted as these two sites compete for polar hydrogens in the ligand during the docking simulation. Ligands could be distinguished, to some extent, from non-binders using a combination of two trends: predicted binding energy and level of clustering. In summary, AutoDock 3.0 appears to be useful in predicting key structural and energetic features of ligand binding in the W191G cavity.

Phaser crystallographic software.

PubMed

McCoy, Airlie J; Grosse-Kunstleve, Ralf W; Adams, Paul D; Winn, Martyn D; Storoni, Laurent C; Read, Randy J

2007-08-01

Phaser is a program for phasing macromolecular crystal structures by both molecular replacement and experimental phasing methods. The novel phasing algorithms implemented in Phaser have been developed using maximum likelihood and multivariate statistics. For molecular replacement, the new algorithms have proved to be significantly better than traditional methods in discriminating correct solutions from noise, and for single-wavelength anomalous dispersion experimental phasing, the new algorithms, which account for correlations between F(+) and F(-), give better phases (lower mean phase error with respect to the phases given by the refined structure) than those that use mean F and anomalous differences DeltaF. One of the design concepts of Phaser was that it be capable of a high degree of automation. To this end, Phaser (written in C++) can be called directly from Python, although it can also be called using traditional CCP4 keyword-style input. Phaser is a platform for future development of improved phasing methods and their release, including source code, to the crystallographic community.

Y-TZP zirconia regeneration firing: Microstructural and crystallographic changes after grinding.

PubMed

Ryan, Daniel Patrick Obelenis; Fais, Laiza Maria Grassi; Antonio, Selma Gutierrez; Hatanaka, Gabriel Rodrigues; Candido, Lucas Miguel; Pinelli, Ligia Antunes Pereira

2017-07-26

This study evaluated microstructural and crystallographic phase changes after grinding (G) and regeneration firing/anneling (R) of Y-TZP ceramics. Thirty five bars (Lava TM and Ice Zirkon) were divided: Y-TZP pre-sintered, control (C), regeneration firing (R), dry grinding (DG), dry grinding+regeneration firing (DGR), wet grinding (WG) and wet grinding+regeneration firing (WGR). Grinding was conducted using a diamond bur and annealing at 1,000°C. The microstructure was analyzed by SEM and the crystalline phases by X-ray diffraction (XRD). XRD showed that pre-sintered specimens contained tetragonal and monoclinic phases, while groups C and R showed tetragonal, cubic and monoclinic phases. After grinding, the cubic phase was eliminated in all groups. Annealing (DGR and WGR) resulted in only tetragonal phase. SEM showed semi-circular cracks after grinding and homogenization of particles after annealing. After grinding, surfaces show tetragonal and monoclinic phases and R can be assumed to be necessary prior to porcelain layering when grinding is performed.

Space Group Symmetry Fractionalization in a Chiral Kagome Heisenberg Antiferromagnet.

PubMed

Zaletel, Michael P; Zhu, Zhenyue; Lu, Yuan-Ming; Vishwanath, Ashvin; White, Steven R

2016-05-13

The anyonic excitations of a spin liquid can feature fractional quantum numbers under space group symmetries. Detecting these fractional quantum numbers, which are analogs of the fractional charge of Laughlin quasiparticles, may prove easier than the direct observation of anyonic braiding and statistics. Motivated by the recent numerical discovery of spin-liquid phases in the kagome Heisenberg antiferromagnet, we theoretically predict the pattern of space group symmetry fractionalization in the kagome lattice SO(3)-symmetric chiral spin liquid. We provide a method to detect these fractional quantum numbers in finite-size numerics which is simple to implement in the density matrix renormalization group. Applying these developments to the chiral spin liquid phase of a kagome Heisenberg model, we find perfect agreement between our theoretical prediction and numerical observations.

Arginine Kinase. Joint Crystallographic & NMR RDC Analyses link Substrate-Associated Motions to Intrinsic Flexibility

PubMed Central

Niu, Xiaogang; Brüschweiler-Li, Lei; Davulcu, Omar; Skalicky, Jack J.; Brüschweiler, Rafael; Chapman, Michael S.

2010-01-01

The phosphagen kinase family, including creatine and arginine kinases, catalyze the reversible transfer of a “high energy” phosphate between ATP and a phospho-guanidino substrate. They have become a model for the study of both substrate-induced conformational change and intrinsic protein dynamics. Prior crystallographic studies indicated large substrate-induced domain rotations, but differences among a recent set of arginine kinase structures was interpreted as a plastic deformation. Here, the structure of Limulus substrate-free arginine kinase is refined against high resolution crystallographic data and compared quantitatively with NMR chemical shifts and residual dipolar couplings (RDCs). This demonstrates the feasibility of this type of RDC analysis of proteins that are large by NMR standards (42 kDa), and illuminates the solution structure, free from crystal-packing constraints. Detailed comparison of the 1.7 Å resolution substrate-free crystal structure against the 1.2 Å transition state analog complex shows large substrate-induced domain motions which can be broken down into movements of smaller quasi-rigid bodies. The solution state structure of substrate-free arginine kinase is most consistent with an equilibrium of substrate-free and –bound structures, with the substrate-free form dominating, but with varying displacements of the quasi-rigid groups. Rigid-group rotations evident from the crystal structures are about axes previously associated with intrinsic millisecond dynamics using NMR relaxation dispersion. Thus, “substrate-induced” motions are along modes that are intrinsically flexible in the substrate-free enzyme, and likely involve some degree of conformational selection. PMID:21075117

Toward a standardized structural-functional group connectome in MNI space.

PubMed

Horn, Andreas; Blankenburg, Felix

2016-01-01

The analysis of the structural architecture of the human brain in terms of connectivity between its subregions has provided profound insights into its underlying functional organization and has coined the concept of the "connectome", a structural description of the elements forming the human brain and the connections among them. Here, as a proof of concept, we introduce a novel group connectome in standard space based on a large sample of 169 subjects from the Enhanced Nathan Kline Institute-Rockland Sample (eNKI-RS). Whole brain structural connectomes of each subject were estimated with a global tracking approach, and the resulting fiber tracts were warped into standard stereotactic (MNI) space using DARTEL. Employing this group connectome, the results of published tracking studies (i.e., the JHU white matter and Oxford thalamic connectivity atlas) could be largely reproduced directly within MNI space. In a second analysis, a study that examined structural connectivity between regions of a functional network, namely the default mode network, was reproduced. Voxel-wise structural centrality was then calculated and compared to others' findings. Furthermore, including additional resting-state fMRI data from the same subjects, structural and functional connectivity matrices between approximately forty thousand nodes of the brain were calculated. This was done to estimate structure-function agreement indices of voxel-wise whole brain connectivity. Taken together, the combination of a novel whole brain fiber tracking approach and an advanced normalization method led to a group connectome that allowed (at least heuristically) performing fiber tracking directly within MNI space. Such an approach may be used for various purposes like the analysis of structural connectivity and modeling experiments that aim at studying the structure-function relationship of the human connectome. Moreover, it may even represent a first step toward a standard DTI template of the human brain

Crystallographic control and texture inheritance during mylonitization of coarse grained quartz veins

NASA Astrophysics Data System (ADS)

Ceccato, Alberto; Pennacchioni, Giorgio; Menegon, Luca; Bestmann, Michel

2017-10-01

Quartz veins within Rieserferner pluton underwent deformation during post-magmatic cooling at temperature around 450 °C. Different crystallographic orientations of cm-sized quartz vein crystals conditioned the evolution of microstructures and crystallographic preferred orientations (CPO) during vein-parallel simple shear up to high shear strains (γ ≈ 10). For γ < 2, crystals stretched to ribbons of variable aspect ratios. The highest aspect ratios resulted from {m} glide in ribbons with c-axis sub-parallel to the shear zone vorticity Y-axis. Ribbons with c-axis orthogonal to Y (XZ-type ribbons) were stronger and hardened more quickly: they show lower aspect ratios and fine (grain size 10-20 μm) recrystallization along sets of microshear zones (μSZs) exploiting crystallographic planes. Distortion of XZ-type ribbons and recrystallization preferentially exploited the slip systems with misorientation axis close to Y. New grains of μSZs initiated by subgrain rotation recrystallization (SGR) and thereupon achieved high angle misorientations by a concurrent process of heterogeneous rigid grain rotation around Y associated with the confined shear within the μSZ. Dauphiné twinning occurred pervasively, but did not play a dominant role on μSZ nucleation. Recrystallization became widespread at γ > 2 and pervasive at γ ≈ 10. Ultramylonitic quartz veins are fine grained ( 10 μm, similar to new grains of μSZ) and show a CPO banding resulting in a bulk c-axis CPO with a Y-maximum, as part of a single girdle about orthogonal to the foliation, and orientations at the pole figure periphery at moderate to high angle to the foliation. This bulk CPO derives from steady-state SGR associated with preferential activity, in the different CPO bands, of slip systems generating subgrain boundaries with misorientation axes close to Y. The CPO of individual recrystallized bands is largely inherited from the original crystallographic orientation of the ribbons (and therefore

Purification, crystallization and preliminary crystallographic study of haemoglobin from camel (Camelus dromedarius): a high oxygen-affinity lowland species.

PubMed

Balasubramanian, M; Moorthy, Pon Sathya; Neelagandan, K; Ponnuswamy, M N

2009-08-01

Haemoglobin is a prototypical allosteric protein that is mainly involved in the transportation of oxygen from the lungs to tissues and of carbon dioxide back to the lungs in an intrinsically coordinated manner to maintain the viability of cells. Haemoglobin from Camelus dromedarius provides an interesting case study of adaptation to life in deserts at extremely high temperatures. An ambition to unravel the integrated structural and functional aspects of the casual survival of this animal at high temperatures led us to specifically work on this problem. The present work reports the preliminary crystallographic study of camel haemoglobin. Camel blood was collected and the haemoglobin was purified by anion-exchange chromatography and crystallized using the hanging-drop vapour-diffusion method under buffered high salt concentration using PEG 3350 as a precipitant. Intensity data were collected using a MAR 345 dtb image-plate detector system. Camel haemoglobin crystallized in the monoclinic space group P2(1), with one whole biological molecule (alpha(2)beta(2)) in the asymmetric unit and unit-cell parameters a = 52.759, b = 116.782, c = 52.807 A, beta = 120.07 degrees .

Ab initio phasing based on topological restraints: automated determination of the space group and the number of molecules in the unit cell.

PubMed

Urzhumtseva, Ludmila; Lunina, Natalia; Fokine, Andrei; Samama, Jean Pierre; Lunin, Vladimir Y; Urzhumtsev, Alexandre

2004-09-01

The connectivity-based phasing method has been demonstrated to be capable of finding molecular packing and envelopes even for difficult cases of structure determination, as well as of identifying, in favorable cases, secondary-structure elements of protein molecules in the crystal. This method uses a single set of structure factor magnitudes and general topological features of a crystallographic image of the macromolecule under study. This information is expressed through a number of parameters. Most of these parameters are easy to estimate, and the results of phasing are practically independent of these parameters when they are chosen within reasonable limits. By contrast, the correct choice for such parameters as the expected number of connected regions in the unit cell is sometimes ambiguous. To study these dependencies, numerous tests were performed with simulated data, experimental data and mixed data sets, where several reflections missed in the experiment were completed by computed data. This paper demonstrates that the procedure is able to control this choice automatically and helps in difficult cases to identify the correct number of molecules in the asymmetric unit. In addition, the procedure behaves abnormally if the space group is defined incorrectly and therefore may distinguish between the rotation and screw axes even when high-resolution data are not available.

X-ray crystallographic and tungsten-183 nuclear magnetic resonance structural studies of the [M4(H2O)2(XW9O34) 2]10- heteropolyanions (M = COII or Zn, X = P or As)

USGS Publications Warehouse

Evans, H.T.; Tourne, C.M.; Tourne, G.F.; Weakley, T.J.R.

1986-01-01

The crystal structures of K10[Co4(H2O)2(PW9O 34)2]??22H2O (1) and isomorphous K10[Zn4(H2O)2(AsW9O 34)2]??23H2O (2) have been determined {Mo-K?? radiation, space group P21/n, Z = 2; (1) a = 15.794(2), b = 21.360(2), c = 12.312(1) A??, ?? = 91.96??, R = 0.084 for 3 242 observed reflections [I ??? 3??(I)]; (2) a = 15.842(4), b = 21.327(5), c = 12.308(4) A??, ?? = 92.42(4)??, R = 0.066 for 4 675 observed reflections [F ??? 3??(F)]}. The anions have crystallographic symmetry 1 and non-crystallographic symmetry very close to 2/m (C2h). Each consists of two [XW9O34]9- moieties [??-B isomers; X = P (1) or As (2)] linked via four CoIIO6 or ZnO6 groups. Two Co or Zn atoms each carry a water ligand. The 183W n.m.r. spectra of the anions [Zn4(H2O)2(XW9O34) 2]10- (X = P or As) confirm that the anions retain 2/m symmetry in aqueous solution. Homonuclear coupling constants between 183W atoms are 5.8-9.0 Hz for adjacent WO6 octahedra sharing edges, and 19.6-25.0 Hz for octahedra sharing corners.

Vibrational algorithms for quantitative crystallographic analyses of hydroxyapatite-based biomaterials: I, theoretical foundations.

PubMed

Pezzotti, Giuseppe; Zhu, Wenliang; Boffelli, Marco; Adachi, Tetsuya; Ichioka, Hiroaki; Yamamoto, Toshiro; Marunaka, Yoshinori; Kanamura, Narisato

2015-05-01

The Raman spectroscopic method has quantitatively been applied to the analysis of local crystallographic orientation in both single-crystal hydroxyapatite and human teeth. Raman selection rules for all the vibrational modes of the hexagonal structure were expanded into explicit functions of Euler angles in space and six Raman tensor elements (RTE). A theoretical treatment has also been put forward according to the orientation distribution function (ODF) formalism, which allows one to resolve the statistical orientation patterns of the nm-sized hydroxyapatite crystallite comprised in the Raman microprobe. Close-form solutions could be obtained for the Euler angles and their statistical distributions resolved with respect to the direction of the average texture axis. Polarized Raman spectra from single-crystalline hydroxyapatite and textured polycrystalline (teeth enamel) samples were compared, and a validation of the proposed Raman method could be obtained through confirming the agreement between RTE values obtained from different samples.

Homology‐based hydrogen bond information improves crystallographic structures in the PDB

PubMed Central

van Beusekom, Bart; Touw, Wouter G.; Tatineni, Mahidhar; Somani, Sandeep; Rajagopal, Gunaretnam; Luo, Jinquan; Gilliland, Gary L.; Perrakis, Anastassis

2017-01-01

Abstract The Protein Data Bank (PDB) is the global archive for structural information on macromolecules, and a popular resource for researchers, teachers, and students, amassing more than one million unique users each year. Crystallographic structure models in the PDB (more than 100,000 entries) are optimized against the crystal diffraction data and geometrical restraints. This process of crystallographic refinement typically ignored hydrogen bond (H‐bond) distances as a source of information. However, H‐bond restraints can improve structures at low resolution where diffraction data are limited. To improve low‐resolution structure refinement, we present methods for deriving H‐bond information either globally from well‐refined high‐resolution structures from the PDB‐REDO databank, or specifically from on‐the‐fly constructed sets of homologous high‐resolution structures. Refinement incorporating HOmology DErived Restraints (HODER), improves geometrical quality and the fit to the diffraction data for many low‐resolution structures. To make these improvements readily available to the general public, we applied our new algorithms to all crystallographic structures in the PDB: using massively parallel computing, we constructed a new instance of the PDB‐REDO databank (https://pdb-redo.eu). This resource is useful for researchers to gain insight on individual structures, on specific protein families (as we demonstrate with examples), and on general features of protein structure using data mining approaches on a uniformly treated dataset. PMID:29168245

Homology-based hydrogen bond information improves crystallographic structures in the PDB.

PubMed

van Beusekom, Bart; Touw, Wouter G; Tatineni, Mahidhar; Somani, Sandeep; Rajagopal, Gunaretnam; Luo, Jinquan; Gilliland, Gary L; Perrakis, Anastassis; Joosten, Robbie P

2018-03-01

The Protein Data Bank (PDB) is the global archive for structural information on macromolecules, and a popular resource for researchers, teachers, and students, amassing more than one million unique users each year. Crystallographic structure models in the PDB (more than 100,000 entries) are optimized against the crystal diffraction data and geometrical restraints. This process of crystallographic refinement typically ignored hydrogen bond (H-bond) distances as a source of information. However, H-bond restraints can improve structures at low resolution where diffraction data are limited. To improve low-resolution structure refinement, we present methods for deriving H-bond information either globally from well-refined high-resolution structures from the PDB-REDO databank, or specifically from on-the-fly constructed sets of homologous high-resolution structures. Refinement incorporating HOmology DErived Restraints (HODER), improves geometrical quality and the fit to the diffraction data for many low-resolution structures. To make these improvements readily available to the general public, we applied our new algorithms to all crystallographic structures in the PDB: using massively parallel computing, we constructed a new instance of the PDB-REDO databank (https://pdb-redo.eu). This resource is useful for researchers to gain insight on individual structures, on specific protein families (as we demonstrate with examples), and on general features of protein structure using data mining approaches on a uniformly treated dataset. © 2017 The Protein Society.

High-level expression, purification, crystallization and preliminary X-ray crystallographic studies of the receptor binding domain of botulinum neurotoxin serotype D

DOE Office of Scientific and Technical Information (OSTI.GOV)

Zhang, Yanfeng; Gao, Xiaoli; Qin, Lin

2010-12-01

Botulinum neurotoxins (BoNTs) are highly toxic proteins for humans and can cause neuroparalytic disease botulism. Due to the limitations of production and manipulation of holoenzymes, expressing non-toxic heavy chain receptor binding domains (HCR) has become a common strategy for vaccine and antibody development. Meanwhile, large quantities and highly purified soluble proteins are required for research areas such as antibody maturation and structural biology. We present high level expression and purification of the BoNT serotype D HCR in E. coli using a codon-optimized cDNA. By varying expression conditions, especially at low temperature, the protein was expressed at a high level withmore » high solubility. About 150-200 mg protein was purified to >90% purity from 1 L cell culture. The recombinant D_HCR was crystallized and the crystals diffracted to 1.65 Å resolution. The crystals belong to space group P212121 with unit cell dimensions a = 60.8 Å, b = 89.7 Å, c = 93.9 Å. Preliminary crystallographic data analysis revealed one molecule in asymmetric unit.« less

Expression, purification, crystallization and preliminary crystallographic analysis of MxiH, a subunit of the Shigella flexneri type III secretion system needle

PubMed Central

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

2006-01-01

A monodisperse truncation mutant of MxiH, the subunit of the needle from the Shigella flexneri type III secretion system (TTSS), has been overexpressed and purified. Crystals were grown of native and selenomethionine-labelled MxiHCΔ5 and diffraction data were collected to 1.9 Å resolution. The crystals belong to space group C2, with unit-cell parameters a = 183.4, b = 28.1, c = 27.8 Å, β = 96.5°. An anomalous difference Patterson map calculated with the data from the SeMet-labelled crystals revealed a single peak on the Harker section v = 0. Inspection of a uranyl derivative also revealed one peak in the isomorphous difference Patterson map on the Harker section v = 0. Analysis of the self-rotation function indicates the presence of a twofold non-crystallographic symmetry axis approximately along a. The calculated Matthews coefficient is 1.9 Å3 Da−1 for two molecules per asymmetric unit, corresponding to a solvent content of 33%. PMID:16511329

Determining sociability, social space, and social presence in (a)synchronous collaborative groups.

PubMed

Kreijns, Karel; Kirschner, Paul A; Jochems, Wim; Van Buuren, Hans

2004-04-01

The effectiveness of group learning in asynchronous distributed learning groups depends on the social interaction that takes place. This social interaction affects both cognitive and socioemotional processes that take place during learning, group forming, establishment of group structures, and group dynamics. Though now known to be important, this aspect is often ignored, denied or forgotten by educators and researchers who tend to concentrate on cognitive processes and on-task contexts. This "one-sided" educational focus largely determines the set of requirements in the design of computer-supported collaborative learning (CSCL) environments resulting in functional CSCL environments. In contrast, our research is aimed at the design and implementation of sociable CSCL environments which may increase the likelihood that a sound social space will emerge. We use a theoretical framework that is based upon an ecological approach to social interaction, centering on the concept of social affordances, the concept of the sociability of CSCL environments, and social presence theory. The hypothesis is that the higher the sociability, the more likely that social interaction will take place or will increase, and the more likely that this will result in an emerging sound social space. In the present research, the variables of interest are sociability, social space, and social presence. This study deals with the construction and validation of three instruments to determine sociability, social space, and social presence in (a)synchronous collaborating groups. The findings suggest that the instruments have potential to be useful as measures for the respective variables. However, it must be realized that these measures are "first steps."

Lieb-Schultz-Mattis-type filling constraints in the 1651 magnetic space groups

NASA Astrophysics Data System (ADS)

Watanabe, Haruki

2018-04-01

We present a systematic study of the filling constraints to realize a "trivial" insulator symmetric under magnetic space group M . The filling ν must be an integer multiple of mM to avoid spontaneous symmetry breaking or fractionalization in gapped phases. We improve the value of mM in the literature and prove the tightness of the constraint for the majority of magnetic space groups. The result may shed light on the material search of exotic magnets with fractionalization.

Preliminary crystallographic analysis of the major capsid protein P2 of the lipid-containing bacteriophage PM2

DOE Office of Scientific and Technical Information (OSTI.GOV)

Abrescia, Nicola G. A.; Kivelä, Hanna M.; Grimes, Jonathan M.

2005-08-01

The viral capsid protein P2 of bacteriophage PM2 has been crystallized. Preliminary X-ray analysis demonstrates the position and orientation of the two trimers in the asymmetric unit. PM2 (Corticoviridae) is a dsDNA bacteriophage which contains a lipid membrane beneath its icosahedral capsid. In this respect it resembles bacteriophage PRD1 (Tectiviridae), although it is not known whether the similarity extends to the detailed molecular architecture of the virus, for instance the fold of the major coat protein P2. Structural analysis of PM2 has been initiated and virus-derived P2 has been crystallized by sitting-nanodrop vapour diffusion. Crystals of P2 have been obtainedmore » in space group P2{sub 1}2{sub 1}2, with two trimers in the asymmetric unit and unit-cell parameters a = 171.1, b = 78.7, c = 130.1 Å. The crystals diffract to 4 Å resolution at the ESRF BM14 beamline (Grenoble, France) and the orientation of the non-crystallographic threefold axes, the spatial relationship between the two trimers and the packing of the trimers within the unit cell have been determined. The trimers form tightly packed layers consistent with the crystal morphology, possibly recapitulating aspects of the arrangement of subunits in the virus.« less

To Keep or Not to Keep? The Question of Crystallographic Waters for Enzyme Simulations in Organic Solvent

PubMed Central

Dahanayake, Jayangika N.; Gautam, Devaki N.; Verma, Rajni; Mitchell-Koch, Katie R.

2016-01-01

The use of enzymes in non-aqueous solvents expands the use of biocatalysts to hydrophobic substrates, with the ability to tune selectivity of reactions through solvent selection. Non-aqueous enzymology also allows for fundamental studies on the role of water and other solvents in enzyme structure, dynamics, and function. Molecular dynamics simulations serve as a powerful tool in this area, providing detailed atomic information about the effect of solvents on enzyme properties. However, a common protocol for non-aqueous enzyme simulations does not exist. If you want to simulate enzymes in non-aqueous solutions, how many and which crystallographic waters do you keep? In the present work, this question is addressed by determining which crystallographic water molecules lead most quickly to an equilibrated protein structure. Five different methods of selecting and keeping crystallographic waters are used in order to discover which crystallographic waters lead the protein structure to reach an equilibrated structure more rapidly in organic solutions. It is found that buried waters contribute most to rapid equilibration in organic solvent, with slow-diffusing waters giving similar results. PMID:27403032

The space shuttle payload planning working groups. Volume 6: Communications and navigation

NASA Technical Reports Server (NTRS)

1973-01-01

The findings of the Communications and Navigation working group of the space shuttle payload planning activity are presented. The basic goals to be accomplished are to increase the use of space systems and to develop new space capabilities for providing communication and navigation services to the user community in the 1980 time period. Specific experiments to be conducted for improving space communication and navigation capabilities are defined. The characteristics of the experimental equipment required to accomplish the mission are discussed.

Protein crystal growth and the International Space Station

NASA Technical Reports Server (NTRS)

DeLucas, L. J.; Moore, K. M.; Long, M. M.

1999-01-01

Protein structural information plays a key role in understanding biological structure-function relationships and in the development of new pharmaceuticals for both chronic and infectious diseases. The Center for Macromolecular Crystallography (CMC) has devoted considerable effort studying the fundamental processes involved in macromolecular crystal growth both in a 1-g and microgravity environment. Results from experiments performed on more than 35 U.S. space shuttle flights have clearly indicated that microgravity can provide a beneficial environment for macromolecular crystal growth. This research has led to the development of a new generation of pharmaceuticals that are currently in preclinical or clinical trials for diseases such as cutaneous T-cell lymphoma, psoriasis, rheumatoid arthritis, AIDS, influenza, stroke and other cardiovascular complications. The International Space Station (ISS) provides an opportunity to have complete crystallographic capability on orbit, which was previously not possible with the space shuttle orbiter. As envisioned, the x-ray Crystallography Facility (XCF) will be a complete facility for growing protein crystals; selecting, harvesting, and mounting sample crystals for x-ray diffraction; cryo-freezing mounted crystals if necessary; performing x-ray diffraction studies; and downlinking the data for use by crystallographers on the ground. Other advantages of such a facility include crystal characterization so that iterations in the crystal growth conditions can be made, thereby optimizing the final crystals produced in a three month interval on the ISS.

The analysis of crystallographic symmetry types in finite groups

NASA Astrophysics Data System (ADS)

Sani, Atikah Mohd; Sarmin, Nor Haniza; Adam, Nooraishikin; Zamri, Siti Norziahidayu Amzee

2014-06-01

Undeniably, it is human nature to prefer objects which are considered beautiful. Most consider beautiful as perfection, hence they try to create objects which are perfectly balance in shape and patterns. This creates a whole different kind of art, the kind that requires an object to be symmetrical. This leads to the study of symmetrical objects and pattern. Even mathematicians and ethnomathematicians are very interested with the essence of symmetry. One of these studies were conducted on the Malay traditional triaxial weaving culture. The patterns derived from this technique are symmetrical and this allows for further research. In this paper, the 17 symmetry types in a plane, known as the wallpaper groups, are studied and discussed. The wallpaper groups will then be applied to the triaxial patterns of food cover in Malaysia.

Microstructure, crystallographic texture and mechanical properties of friction stir welded AA2017A

DOE Office of Scientific and Technical Information (OSTI.GOV)

Ahmed, M.M.Z., E-mail: mohamed_ahmed4@s-petrol.suez.edu.eg; Department of Metallurgical and Materials Engineering, Suez Canal University, Suez 43721; Wynne, B.P.

2012-02-15

In this study a thick section (20 mm) friction stir welded AA2017A-T451 has been characterized in terms of microstructure, crystallographic texture and mechanical properties. For microstructural analysis both optical and scanning electron microscopes have been used. A detailed crystallographic texture analysis has been carried out using the electron back scattering diffraction technique. Crystallographic texture has been examined in both shoulder and probe affected regions of the weld NG. An entirely weak texture is observed at the shoulder affected region which is mainly explained by the effect of the sequential multi pass deformation experienced by both tool probe and tool shoulder.more » The texture in the probe dominated region at the AS side of the weld is relatively weak but still assembles the simple shear texture of FCC metals with B/B{sup Macron} and C components existing across the whole map. However, the texture is stronger at the RS than at the AS of the weld, mainly dominated byB/B{sup Macron} components and with C component almost absent across the map. An alternating bands between (B) components and (B{sup Macron }) component are observed only at the AS side of the weld. - Highlights: Black-Right-Pointing-Pointer Detailed investigation of microstructure and crystallographic texture. Black-Right-Pointing-Pointer The grain size is varied from the top to the bottom of the NG. Black-Right-Pointing-Pointer An entirely weak texture is observed at the shoulder affected region. Black-Right-Pointing-Pointer The texture in the probe affected region is dominated by simple shear texture.« less

Structural similarities in tetraaryltins described by virtual non-crystallographic rotations or translations: Kitaigorodskii's morphotropism is revisited.

PubMed

Kálmán, Alajos; Fábián, László

2007-06-01

Recently Kálmán [(2005), Acta Cryst. B61, 536-547] revealed that semirigid molecules or their patterns held together e.g. by hydrogen bonds may perform non-crystallographic rotations (through 180, 90 degrees etc.) around themselves whenever a substitution, ring enlargement or isomerization destroys the existing close packing, i.e. the novel substituent or the enlarged ring can no longer fit in the hollows formed between the molecules. In other words, the old and new arrangements of such chemically similar molecules can be converted into each other by virtual rotations. However, when a semirigid molecule without substitution, but under the influence of solvents, temperature etc., is fully or partly rearranged in the solid state, the corresponding non-crystallographic rotation (hereinafter ncr) is real and gives rise to polymorphism. Such polymorphs are hallmarked by full or partial isostructurality and show that ncrs always occur together with isostructurality. First Kitaigorodskii [(1961), Organic Chemical Crystallography, New York: Consultants Bureau] reported on the structural similarity of three tetraaryltins, (p-RC(6)H(4))(4)Sn, R = H, CH(3), CH(3)O, which is terminated by the larger C(2)H(5)O group. A revisit to these structures revealed that the tetragonal --> monoclinic conversion termed by Kitaigorodskii as a ;morphotropic step' is also performed by an ncr. Similarly, other tetraaryltins in the literature are related by ncrs or the nc translation of the semirigid tetrahedra, or they remain isostructural. Since one of the definitions of morphotropism, a word of Greek origin, is 'turn of form', the ncrs of semirigid molecules can be denoted--following Kitaigorodskii--by this word, whereas its alternative definition in the morphological crystallography of ;unidirectional changes' [applied by Groth (1870). Ber. Chem. Ges. 3, 449-457] covers the non-crystallographic translations described first in this work.

National facilities study. Volume 4: Space operations facilities task group

NASA Technical Reports Server (NTRS)

1994-01-01

The principal objectives of the National Facilities Study (NFS) were to: (1) determine where U.S. facilities do not meet national aerospace needs; (2) define new facilities required to make U.S. capabilities 'world class' where such improvements are in the national interest; (3) define where consolidation and phase-out of existing facilities is appropriate; and (4) develop a long-term national plan for world-class facility acquisition and shared usage. The Space Operations Facilities Task Group defined discrete tasks to accomplish the above objectives within the scope of the study. An assessment of national space operations facilities was conducted to determine the nation's capability to meet the requirements of space operations during the next 30 years. The mission model used in the study to define facility requirements is described in Volume 3. Based on this model, the major focus of the Task Group was to identify any substantive overlap or underutilization of space operations facilities and to identify any facility shortfalls that would necessitate facility upgrades or new facilities. The focus of this initial study was directed toward facility recommendations related to consolidations, closures, enhancements, and upgrades considered necessary to efficiently and effectively support the baseline requirements model. Activities related to identifying facility needs or recommendations for enhancing U.S. international competitiveness and achieving world-class capability, where appropriate, were deferred to a subsequent study phase.

Surface crystallographic structures of cellulose nanofiber films and overlayers of pentacene

NASA Astrophysics Data System (ADS)

Nakayama, Yasuo; Mori, Toshiaki; Tsuruta, Ryohei; Yamanaka, Soichiro; Yoshida, Koki; Imai, Kento; Koganezawa, Tomoyuki; Hosokai, Takuya

2018-03-01

Cellulose nanofibers or nanocellulose is a promising recently developed biomass and biodegradable material used for various applications. In order to utilize this material as a substrate in organic electronic devices, thorough understanding of the crystallographic structures of the surfaces of the nanocellulose composites and of their interfaces with organic semiconductor molecules is essential. In this work, surface crystallographic structures of nanocellulose films (NCFs) and overlayers of pentacene were investigated by two-dimensional grazing-incidence X-ray diffraction. The NCFs are found to crystallize on solid surfaces with the crystal lattice preserving the same structure of the known bulk phase, whereas distortion of interchain packing toward the surface normal direction is suggested. The pentacene overlayers on the NCFs are found to form the thin-film phase with an in-plane mean crystallite size of over 10 nm.

Space Propulsion Synergy Group ETO technology assessments

NASA Astrophysics Data System (ADS)

Bray, James

There exists within the aerospace community a widely recognized need to improve future space launch systems. While these needs have been expressed by many national committees, potential solutions have not achieved consensus nor have they endured. Facing the challenge to remain competitive with limited national resources, the U.S. must improve its strategic planning efforts. A nationally accepted strategic plan for space would enable a focused research & development program. The Space Propulsion Synergy Group (SPSG), chartered to support long range strategic planning, has achieved several breakthroughs. First, using a broad industry/government team, the SPSG evaluated and achieved consensus on the vehicles, propulsion systems, and propulsion technologies that have the best long term potential for achieving desired system attributes. The breakthrough that enabled broad consensus was developing criteria that are measurable a-priori. Second, realizing that systems having the best long term payoffs can loose support when constraints are tight, the SPSG invented a dual prioritization approach that balances long term strategic thrusts with current programmatic constraints. This breakthrough enables individual program managers to make decisions based on both individual project needs and long term strategic needs. Results indicate that a SSTO using an integrated modular engine has the best long term potential for a 20 Klb class vehicle and that health monitoring and control technologies rank among the highest dual priority liquid rocket technologies.

Crystallographic Characterization on Polycrystalline Ni-Mn-Ga Alloys with Strong Preferred Orientation

PubMed Central

Li, Zongbin; Yang, Bo; Zou, Naifu; Zhang, Yudong; Esling, Claude; Gan, Weimin; Zhao, Xiang; Zuo, Liang

2017-01-01

Heusler type Ni-Mn-Ga ferromagnetic shape memory alloys can demonstrate excellent magnetic shape memory effect in single crystals. However, such effect in polycrystalline alloys is greatly weakened due to the random distribution of crystallographic orientation. Microstructure optimization and texture control are of great significance and challenge to improve the functional behaviors of polycrystalline alloys. In this paper, we summarize our recent progress on the microstructure control in polycrystalline Ni-Mn-Ga alloys in the form of bulk alloys, melt-spun ribbons and thin films, based on the detailed crystallographic characterizations through neutron diffraction, X-ray diffraction and electron backscatter diffraction. The presented results are expected to offer some guidelines for the microstructure modification and functional performance control of ferromagnetic shape memory alloys. PMID:28772826

Crystallographic Characterization on Polycrystalline Ni-Mn-Ga Alloys with Strong Preferred Orientation.

PubMed

Li, Zongbin; Yang, Bo; Zou, Naifu; Zhang, Yudong; Esling, Claude; Gan, Weimin; Zhao, Xiang; Zuo, Liang

2017-04-27

Heusler type Ni-Mn-Ga ferromagnetic shape memory alloys can demonstrate excellent magnetic shape memory effect in single crystals. However, such effect in polycrystalline alloys is greatly weakened due to the random distribution of crystallographic orientation. Microstructure optimization and texture control are of great significance and challenge to improve the functional behaviors of polycrystalline alloys. In this paper, we summarize our recent progress on the microstructure control in polycrystalline Ni-Mn-Ga alloys in the form of bulk alloys, melt-spun ribbons and thin films, based on the detailed crystallographic characterizations through neutron diffraction, X-ray diffraction and electron backscatter diffraction. The presented results are expected to offer some guidelines for the microstructure modification and functional performance control of ferromagnetic shape memory alloys.

Catalytic, Enantioselective Sulfenofunctionalisation of Alkenes: Mechanistic, Crystallographic, and Computational Studies

PubMed Central

Denmark, Scott E.; Hartmann, Eduard; Kornfilt, David J. P.; Wang, Hao

2015-01-01

The stereocontrolled introduction of vicinal heteroatomic substituents into organic molecules is one of the most powerful ways of adding value and function. Whereas many methods exist for the introduction of oxygen- and nitrogen-containing substituents, the number stereocontrolled methods for the introduction of sulfur-containing substituents pales by comparison. Previous reports from these laboratories have described the sulfenofunctionalization of alkenes that construct vicinal carbon-sulfur and carbon-oxygen, carbon-nitrogen as well as carbon-carbon bonds with high levels of diastereospecificity and enantioselectivity. This process is enabled by the concept of Lewis base activation of Lewis acids that provides activation of Group 16 electrophiles. To provide a foundation for expansion of substrate scope and improved selectivities, we have undertaken a comprehensive study of the catalytically active species. Insights gleaned from kinetic, crystallographic and computational methods have led to the introduction of a new family of sulfenylating agents that provide significantly enhanced selectivities. PMID:25411883

Challenges in Teaching Space Physics to Different Target Groups From Space Weather Forecasters to Heavy-weight Theorists

NASA Astrophysics Data System (ADS)

Koskinen, H. E.

2008-12-01

Plasma physics as the backbone of space physics is difficult and thus the space physics students need to have strong foundations in general physics, in particular in classical electrodynamics and thermodynamics, and master the basic mathematical tools for physicists. In many universities the number of students specializing in space physics at Master's and Doctoral levels is rather small and the students may have quite different preferences ranging from experimental approach to hard-core space plasma theory. This poses challenges in building up a study program that has both the variety and depth needed to motivate the best students to choose this field. At the University of Helsinki we require all beginning space physics students, regardless whether they enter the field as Master's or Doctoral degree students, to take a one-semester package consisting of plasma physics and its space applications. However, some compromises are necessary. For example, it is not at all clear, how thoroughly Landau damping should be taught at the first run or how deeply should the intricacies of collisionless reconnection be discussed. In both cases we have left the details to an optional course in advanced space physics, even with the risk that the student's appreciation of, e.g., reconnection may remain at the level of a magic wand. For learning experimental work, data analysis or computer simulations we have actively pursued arrangements for the Master's degree students to get a summer employments in active research groups, which usually lead to the Master's theses. All doctoral students are members of research groups and participate in experimental work, data analysis, simulation studies or theory development, or any combination of these. We emphasize strongly "learning by doing" all the way from the weekly home exercises during the lecture courses to the PhD theses which in Finland consist typically of 4-6 peer-reviewed articles with a comprehensive introductory part.

Crystallographic Orientation Effect on Electromigration in Ni-Sn Microbump

NASA Astrophysics Data System (ADS)

Huang, Yi-Ting; Chen, Chih-Hao; Chakroborty, Subhendu; Wu, Albert T.

2017-09-01

This article addresses the reliability challenges regarding electromigration in developing three-dimensional integrated circuits (3D-ICs). The line-type sandwich structure of Ni/Sn3.5Ag(15 μm)/Ni was used to simulate microbumps to examine the reliability of electromigration in 3D-IC technology. The solder strip of Ni/Sn3.5Ag(15 μm)/Ni was stressed with a current density of 1.0 × 104 A/cm2 at 150°C. The current stressing enhanced the reaction between the solder and Ni to form Ni3Sn4, which occupied the entire joint and transformed into a Ni/Ni3Sn4/Ni structure when the solder was completely consumed. Electron backscatter diffraction was used to analyze the crystallographic characteristics of Sn and Ni3Sn4 as related to the electromigration effect. The results indicated that the crystallographic orientation of Sn plays a significant role in the Ni/Sn3.5Ag/Ni, whereas the orientation of Ni3Sn4 is the dominant factor of diffusion behavior in the Ni/Ni3Sn4/Ni.

Ensemble MD simulations restrained via crystallographic data: Accurate structure leads to accurate dynamics

PubMed Central

Xue, Yi; Skrynnikov, Nikolai R

2014-01-01

Currently, the best existing molecular dynamics (MD) force fields cannot accurately reproduce the global free-energy minimum which realizes the experimental protein structure. As a result, long MD trajectories tend to drift away from the starting coordinates (e.g., crystallographic structures). To address this problem, we have devised a new simulation strategy aimed at protein crystals. An MD simulation of protein crystal is essentially an ensemble simulation involving multiple protein molecules in a crystal unit cell (or a block of unit cells). To ensure that average protein coordinates remain correct during the simulation, we introduced crystallography-based restraints into the MD protocol. Because these restraints are aimed at the ensemble-average structure, they have only minimal impact on conformational dynamics of the individual protein molecules. So long as the average structure remains reasonable, the proteins move in a native-like fashion as dictated by the original force field. To validate this approach, we have used the data from solid-state NMR spectroscopy, which is the orthogonal experimental technique uniquely sensitive to protein local dynamics. The new method has been tested on the well-established model protein, ubiquitin. The ensemble-restrained MD simulations produced lower crystallographic R factors than conventional simulations; they also led to more accurate predictions for crystallographic temperature factors, solid-state chemical shifts, and backbone order parameters. The predictions for 15N R1 relaxation rates are at least as accurate as those obtained from conventional simulations. Taken together, these results suggest that the presented trajectories may be among the most realistic protein MD simulations ever reported. In this context, the ensemble restraints based on high-resolution crystallographic data can be viewed as protein-specific empirical corrections to the standard force fields. PMID:24452989

On Spaces of Commuting Elements in Lie Groups

DTIC Science & Technology

2014-02-25

G given by θ(g, t) = gtg −1 = tg, with more details given in Section 2. Definition 1.6. Define Θ : G×NT Assoc(T )→ Comm(G) by the formula Θ(g, (t1...conjugation θn : G× Tn → Hom(Zn, G)1G g × (t1, . . . , tn) 7→ (tg1, . . . , tgn), ON SPACES OF COMMUTING ELEMENTS IN LIE GROUPS 11 where tg = gtg −1. An n

Geometry of the theory space in the exact renormalization group formalism

NASA Astrophysics Data System (ADS)

Pagani, C.; Sonoda, H.

2018-01-01

We consider the theory space as a manifold whose coordinates are given by the couplings appearing in the Wilson action. We discuss how to introduce connections on this theory space. A particularly intriguing connection can be defined directly from the solution of the exact renormalization group (ERG) equation. We advocate a geometric viewpoint that lets us define straightforwardly physically relevant quantities invariant under the changes of a renormalization scheme.

Investigation of Some Potent Medicinal Plants of N.E.INDIA with Respect to Thermophysical, Chromatographic and Crystallographic Properties

NASA Astrophysics Data System (ADS)

Bora, M. N.; Kalita, Mahendra

2010-06-01

North East India is readily available of various kinds of medicinal plants. A lot of studies on thermophysical properties of plant leaves, fluids, stems and roots had already been made[3,4,8]. In the present studies of thermophysical properties, chromatographic and crystallographic properties of specific medicinal plant leaves (Azadirechta indica)A, (Vinca rosea)B, (Clerodrendrum colebrookianum)C, (Osimum sanctum)D and fruits (Chisocheton paniculatus) E, and (Cudrania javanensis) F have been made plant based drugs for curing for different chronic diseases. The thermophysical properties of these leaves and fruits have been studies with XRD, XRF, TG, DTG, DTA, and DSC thermograms. From weight loss(%), time and temperature variations, the Activation Energies of these medicinal plant samples have been computed. The thermal stability is found more for the fruits samples than that of the leave samples. Thermal behaviours of all six samples have shown hygroscopic behaviour. The results TG, DTG and DTA thermograms confirmed that all samples show similar dehydration and decomposition reactions and hydrophilic nature. Both chromatographic techniques thin layer (TLC) and Column chromatography have been used for separation of components of the mixtures of samples. From these methods of the fruit sample E a pure crystalline white solids have been identified and confirm them as (MK 01) α-isomer. Our interest to study the molecular and crystal structure of the sample E. The single crystal of (MK 01) is found to be orthorhombic cell with lattice parameters a = 10ṡ699(3)Å b = 15ṡ5100(4)Å c = 16ṡ626(4)Å α = 90° β = 90° γ = 90° with space group P212121 Again from fruit sample F a light yellow solid is isolated and on crystallization give crystalline solid MN-01 and MN-02 and it is confirmed that these two compounds are unsaturated isoflavonoids. The single crystal of MN-01 has been found monoclinic with lattice parameters a = 6.2374(11)Å, b = 8.4243(11)Å, c = 21

First-principles study of crystallographic slip modes in ω-Zr.

PubMed

Kumar, Anil; Kumar, M Arul; Beyerlein, Irene J

2017-08-21

We use first-principles density functional theory to study the preferred modes of slip in the high-pressure ω phase of Zr. The generalized stacking fault energy surfaces associated with shearing on nine distinct crystallographic slip modes in the hexagonal ω-Zr crystal are calculated, from which characteristics such as ideal shear stress, the dislocation Burgers vector, and possible accompanying atomic shuffles, are extracted. Comparison of energy barriers and ideal shear stresses suggests that the favorable modes are prismatic 〈c〉, prismatic-II [Formula: see text] and pyramidal-II 〈c + a〉, which are distinct from the ground state hexagonal close packed α phase of Zr. Operation of these three modes can accommodate any deformation state. The relative preferences among the identified slip modes are examined using a mean-field crystal plasticity model and comparing the calculated deformation texture with the measurement. Knowledge of the basic crystallographic modes of slip is critical to understanding and analyzing the plastic deformation behavior of ω-Zr or mixed α-ω phase-Zr.

First-principles study of crystallographic slip modes in ω-Zr

DOE PAGES

Kumar, Anil; Kumar, M. Arul; Beyerlein, Irene Jane

2017-08-21

We use first-principles density functional theory to study the preferred modes of slip in the high-pressure ω phase of Zr. The generalized stacking fault energy surfaces associated with shearing on nine distinct crystallographic slip modes in the hexagonal ω-Zr crystal are calculated, from which characteristics such as ideal shear stress, the dislocation Burgers vector, and possible accompanying atomic shuffles, are extracted. Comparison of energy barriers and ideal shear stresses suggests that the favorable modes are prismatic < c >, prismatic-II <101¯0> and pyramidal-II < c+a >, which are distinct from the ground state hexagonal close packed α phase of Zr.more » Operation of these three modes can accommodate any deformation state. The relative preferences among the identified slip modes are examined using a mean-field crystal plasticity model and comparing the calculated deformation texture with the measurement. In conclusion, knowledge of the basic crystallographic modes of slip is critical to understanding and analyzing the plastic deformation behavior of ω-Zr or mixed α-ω phase-Zr.« less

Crystallographic education in the 21st century

PubMed Central

Gražulis, Saulius; Sarjeant, Amy Alexis; Moeck, Peter; Stone-Sundberg, Jennifer; Snyder, Trevor J.; Kaminsky, Werner; Oliver, Allen G.; Stern, Charlotte L.; Dawe, Louise N.; Rychkov, Denis A.; Losev, Evgeniy A.; Boldyreva, Elena V.; Tanski, Joseph M.; Bernstein, Joel; Rabeh, Wael M.; Kantardjieff, Katherine A.

2015-01-01

There are many methods that can be used to incorporate concepts of crystallography into the learning experiences of students, whether they are in elementary school, at university or part of the public at large. It is not always critical that those who teach crystallography have immediate access to diffraction equipment to be able to introduce the concepts of symmetry, packing or molecular structure in an age- and audience-appropriate manner. Crystallography can be used as a tool for teaching general chemistry concepts as well as general research techniques without ever having a student determine a crystal structure. Thus, methods for younger students to perform crystal growth experiments of simple inorganic salts, organic compounds and even metals are presented. For settings where crystallographic instrumentation is accessible (proximally or remotely), students can be involved in all steps of the process, from crystal growth, to data collection, through structure solution and refinement, to final publication. Several approaches based on the presentations in the MS92 Microsymposium at the IUCr 23rd Congress and General Assembly are reported. The topics cover methods for introducing crystallography to undergraduate students as part of a core chemistry curriculum; a successful short-course workshop intended to bootstrap researchers who rely on crystallography for their work; and efforts to bring crystallography to secondary school children and non-science majors. In addition to these workshops, demonstrations and long-format courses, open-format crystallographic databases and three-dimensional printed models as tools that can be used to excite target audiences and inspire them to pursue a deeper understanding of crystallography are described. PMID:26664347

Validation of missed space-group symmetry in X-ray powder diffraction structures with dispersion-corrected density functional theory.

PubMed

Hempler, Daniela; Schmidt, Martin U; van de Streek, Jacco

2017-08-01

More than 600 molecular crystal structures with correct, incorrect and uncertain space-group symmetry were energy-minimized with dispersion-corrected density functional theory (DFT-D, PBE-D3). For the purpose of determining the correct space-group symmetry the required tolerance on the atomic coordinates of all non-H atoms is established to be 0.2 Å. For 98.5% of 200 molecular crystal structures published with missed symmetry, the correct space group is identified; there are no false positives. Very small, very symmetrical molecules can end up in artificially high space groups upon energy minimization, although this is easily detected through visual inspection. If the space group of a crystal structure determined from powder diffraction data is ambiguous, energy minimization with DFT-D provides a fast and reliable method to select the correct space group.

How to assign a (3 + 1)-dimensional superspace group to an incommensurately modulated biological macromolecular crystal

PubMed Central

2017-01-01

Periodic crystal diffraction is described using a three-dimensional (3D) unit cell and 3D space-group symmetry. Incommensurately modulated crystals are a subset of aperiodic crystals that need four to six dimensions to describe the observed diffraction pattern, and they have characteristic satellite reflections that are offset from the main reflections. These satellites have a non-integral relationship to the primary lattice and require q vectors for processing. Incommensurately modulated biological macromolecular crystals have been frequently observed but so far have not been solved. The authors of this article have been spearheading an initiative to determine this type of crystal structure. The first step toward structure solution is to collect the diffraction data making sure that the satellite reflections are well separated from the main reflections. Once collected they can be integrated and then scaled with appropriate software. Then the assignment of the superspace group is needed. The most common form of modulation is in only one extra direction and can be described with a (3 + 1)D superspace group. The (3 + 1)D superspace groups for chemical crystallographers are fully described in Volume C of International Tables for Crystallography. This text includes all types of crystallographic symmetry elements found in small-molecule crystals and can be difficult for structural biologists to understand and apply to their crystals. This article provides an explanation for structural biologists that includes only the subset of biological symmetry elements and demonstrates the application to a real-life example of an incommensurately modulated protein crystal. PMID:28808437

An introduction to data reduction: space-group determination, scaling and intensity statistics.

PubMed

Evans, Philip R

2011-04-01

This paper presents an overview of how to run the CCP4 programs for data reduction (SCALA, POINTLESS and CTRUNCATE) through the CCP4 graphical interface ccp4i and points out some issues that need to be considered, together with a few examples. It covers determination of the point-group symmetry of the diffraction data (the Laue group), which is required for the subsequent scaling step, examination of systematic absences, which in many cases will allow inference of the space group, putting multiple data sets on a common indexing system when there are alternatives, the scaling step itself, which produces a large set of data-quality indicators, estimation of |F| from intensity and finally examination of intensity statistics to detect crystal pathologies such as twinning. An appendix outlines the scoring schemes used by the program POINTLESS to assign probabilities to possible Laue and space groups.

Surface structure, crystallographic and ice-nucleating properties of cellulose

NASA Astrophysics Data System (ADS)

Hiranuma, Naruki; Möhler, Ottmar; Kiselev, Alexei; Saathoff, Harald; Weidler, Peter; Shutthanandan, Shuttha; Kulkarni, Gourihar; Jantsch, Evelyn; Koop, Thomas

2015-04-01

Increasing evidence of the high diversity and efficient freezing ability of biological ice-nucleating particles is driving a reevaluation of their impact upon climate. Despite their potential importance, little is known about their atmospheric abundance and ice nucleation efficiency, especially non-proteinaceous ones, in comparison to non-biological materials (e.g., mineral dust). Recently, microcrystalline cellulose (MCC; non-proteinaceous plant structural polymer) has been identified as a potential biological ice-nucleating particle. However, it is still uncertain if the ice-nucleating activity is specific to the MCC structure or generally relevant to all cellulose materials, such that the results of MCC can be representatively scaled up to the total cellulose content in the atmosphere to address its role in clouds and the climate system. Here we use the helium ion microscopy (HIM) imaging and the X-ray diffraction (XRD) technique to characterize the nanoscale surface structure and crystalline properties of the two different types of cellulose (MCC and fibrous cellulose extracted from natural wood pulp) as model proxies for atmospheric cellulose particles and to assess their potential accessibility for water molecules. To complement these structural characterizations, we also present the results of immersion freezing experiments using the cold stage-based droplet freezing BINARY (Bielefeld Ice Nucleation ARaY) technique. The HIM results suggest that both cellulose types have a complex porous morphology with capillary spaces between the nanoscale fibrils over the microfiber surface. These surface structures may make cellulose accessible to water. The XRD results suggest that the structural properties of both cellulose materials are in agreement (i.e., P21 space group; a=7.96 Å, b=8.35 Å, c=10.28 Å) and comparable to the crystallographic properties of general monoclinic cellulose (i.e., Cellulose Iβ). The results obtained from the BINARY measurements suggest

Surface Crystallographic Dependence of Voltammetric Oxidation of Polyhydric Alcohols and Related Systems at Monocrystalline Gold-Acidic Aqueous Interfaces

DTIC Science & Technology

1992-02-01

Crystallographic Dependence of Voltaumetric Oxidation of Polyhydric Alcohols and Related Systems at Monocrystalline Gold -Acidic Aqueous Interfaces by...Crystallographic Dependence of Voltamnnetric Oxidation )f Polyhydric Alcohols and Related Systems at onocrystalline Gold -Acidic Aqueous [nterfaces...mannitol, on seven oriented gold surfaces, Au(lll), 100), (110), (221), (533), (311), and (210), is reported with the objective of assessing the ole of

Future In-Space Operations (FISO): A Working Group and Community Engagement

NASA Technical Reports Server (NTRS)

Thronson, Harley; Lester, Dan

2013-01-01

Long-duration human capabilities beyond low Earth orbit (LEO), either in support of or as an alternative to lunar surface operations, have been assessed at least since the late 1960s. Over the next few months, we will present short histories of concepts for long-duration, free-space human habitation beyond LEO from the end of the Apollo program to the Decadal Planning Team (DPT)/NASA Exploration Team (NExT), which was active in 1999 2000 (see Forging a vision: NASA s Decadal Planning Team and the origins of the Vision for Space Exploration , The Space Review, December 19, 2005). Here we summarize the brief existence of the Future In-Space Operations (FISO) working group in 2005 2006 and its successor, a telecon-based colloquium series, which we co-moderate.

Effect of lone-electron-pair cations on the orientation of crystallographic shear planes in anion-deficient perovskites.

PubMed

Batuk, Dmitry; Batuk, Maria; Abakumov, Artem M; Tsirlin, Alexander A; McCammon, Catherine; Dubrovinsky, Leonid; Hadermann, Joke

2013-09-03

Factors affecting the structure and orientation of the crystallographic shear (CS) planes in anion-deficient perovskites were investigated using the (Pb(1-z)Sr(z))(1-x)Fe(1+x)O(3-y) perovskites as a model system. The isovalent substitution of Sr(2+) for Pb(2+) highlights the influence of the A cation electronic structure because these cations exhibit very close ionic radii. Two compositional ranges have been identified in the system: 0.05 ≤ z ≤ 0.2, where the CS plane orientation gradually varies but stays close to (203)p, and 0.3 ≤ z ≤ 0.45 with (101)p CS planes. The incommensurately modulated structure of Pb0.792Sr0.168Fe1.040O2.529 was refined from neutron powder diffraction data using the (3 + 1)D approach (space group X2/m(α0γ), X = (1/2, 1/2, 1/2, 1/2), a = 3.9512(1) Å, b = 3.9483(1) Å, c = 3.9165(1) Å, β = 93.268(2)°, q = 0.0879(1)a* + 0.1276(1)c*, RF = 0.023, RP = 0.029, and T = 900 K). A comparison of the compounds with different CS planes indicates that the orientation of the CS planes is governed mainly by the stereochemical activity of the lone-electron-pair cations inside the perovskite blocks.

Crystallographic alignment of high-density gallium nitride nanowire arrays.

PubMed

Kuykendall, Tevye; Pauzauskie, Peter J; Zhang, Yanfeng; Goldberger, Joshua; Sirbuly, Donald; Denlinger, Jonathan; Yang, Peidong

2004-08-01

Single-crystalline, one-dimensional semiconductor nanostructures are considered to be one of the critical building blocks for nanoscale optoelectronics. Elucidation of the vapour-liquid-solid growth mechanism has already enabled precise control over nanowire position and size, yet to date, no reports have demonstrated the ability to choose from different crystallographic growth directions of a nanowire array. Control over the nanowire growth direction is extremely desirable, in that anisotropic parameters such as thermal and electrical conductivity, index of refraction, piezoelectric polarization, and bandgap may be used to tune the physical properties of nanowires made from a given material. Here we demonstrate the use of metal-organic chemical vapour deposition (MOCVD) and appropriate substrate selection to control the crystallographic growth directions of high-density arrays of gallium nitride nanowires with distinct geometric and physical properties. Epitaxial growth of wurtzite gallium nitride on (100) gamma-LiAlO(2) and (111) MgO single-crystal substrates resulted in the selective growth of nanowires in the orthogonal [1\\[Evec]0] and [001] directions, exhibiting triangular and hexagonal cross-sections and drastically different optical emission. The MOCVD process is entirely compatible with the current GaN thin-film technology, which would lead to easy scale-up and device integration.

Zeolite crystal growth in space - What has been learned

NASA Technical Reports Server (NTRS)

Sacco, A., Jr.; Thompson, R. W.; Dixon, A. G.

1993-01-01

Three zeolite crystal growth experiments developed at WPI have been performed in space in last twelve months. One experiment, GAS-1, illustrated that to grow large, crystallographically uniform crystals in space, the precursor solutions should be mixed in microgravity. Another experiment evaluated the optimum mixing protocol for solutions that chemically interact ('gel') on contact. These results were utilized in setting the protocol for mixing nineteen zeolite solutions that were then processed and yielded zeolites A, X and mordenite. All solutions in which the nucleation event was influenced produced larger, more 'uniform' crystals than did identical solutions processed on earth.

Influence of different kinds of rolling on the crystallographic texture and magnetic induction of a NOG 3 wt% Si steel

NASA Astrophysics Data System (ADS)

Silva, J. M.; Baêta Júnior, E. S.; Moraes, N. R. D. C.; Botelho, R. A.; Felix, R. A. C.; Brandao, L.

2017-01-01

The purpose of this work was to study the influence of different kinds of rolling on the magnetic properties of NOG steel, an electric steel widely used in electrical motors. These properties are highly correlated with the crystallographic texture of the material, which can be changed by rolling. Three kinds of rolling were examined: conventional rolling, cross-rolling and asymmetrical rolling. The crystallographic texture was determined by X-ray diffraction and the magnetic properties were calculated from a theoretical model that related the magnetic induction to crystallographic texture through the anisotropy energy. The results show that cross-rolling yields higher values of magnetic induction than the other processes.

Testing the accuracy of redshift-space group-finding algorithms

NASA Astrophysics Data System (ADS)

Frederic, James J.

1995-04-01

Using simulated redshift surveys generated from a high-resolution N-body cosmological structure simulation, we study algorithms used to identify groups of galaxies in redshift space. Two algorithms are investigated; both are friends-of-friends schemes with variable linking lengths in the radial and transverse dimenisons. The chief difference between the algorithms is in the redshift linking length. The algorithm proposed by Huchra & Geller (1982) uses a generous linking length designed to find 'fingers of god,' while that of Nolthenius & White (1987) uses a smaller linking length to minimize contamination by projection. We find that neither of the algorithms studied is intrinsically superior to the other; rather, the ideal algorithm as well as the ideal algorithm parameters depends on the purpose for which groups are to be studied. The Huchra & Geller algorithm misses few real groups, at the cost of including some spurious groups and members, while the Nolthenius & White algorithm misses high velocity dispersion groups and members but is less likely to include interlopers in its group assignments. Adjusting the parameters of either algorithm results in a trade-off between group accuracy and completeness. In a companion paper we investigate the accuracy of virial mass estimates and clustering properties of groups identified using these algorithms.

Space station group activities habitability module study: A synopsis

NASA Technical Reports Server (NTRS)

Nixon, David; Glassman, Terry

1987-01-01

Space station habitability was studied by investigating crew activity routines, proximities, ergonomic envelopes, and group volumes. Ten alternative schematic interior designs were proposed. Preliminary conclusions include: (1) in-service interior modifications may be necessary and should be planned for; (2) design complexity will be increased if the module cluster is reduced from five to three; (3) the increased crew circulation attendant upon enhancement of space station activity may produce human traffic bottlenecks and should be planned for; (4) a single- or two-person quiet area may be desirable to provide crew members with needed solitude during waking hours; and (5) the decision to choose a two-shift or three-shift daily cycle will have a significant impact on the design configuration and operational efficiency of the human habitat.

A CPU benchmark for protein crystallographic refinement.

PubMed

Bourne, P E; Hendrickson, W A

1990-01-01

The CPU time required to complete a cycle of restrained least-squares refinement of a protein structure from X-ray crystallographic data using the FORTRAN codes PROTIN and PROLSQ are reported for 48 different processors, ranging from single-user workstations to supercomputers. Sequential, vector, VLIW, multiprocessor, and RISC hardware architectures are compared using both a small and a large protein structure. Representative compile times for each hardware type are also given, and the improvement in run-time when coding for a specific hardware architecture considered. The benchmarks involve scalar integer and vector floating point arithmetic and are representative of the calculations performed in many scientific disciplines.

Group Analysis in FieldTrip of Time-Frequency Responses: A Pipeline for Reproducibility at Every Step of Processing, Going From Individual Sensor Space Representations to an Across-Group Source Space Representation.

PubMed

Andersen, Lau M

2018-01-01

An important aim of an analysis pipeline for magnetoencephalographic (MEG) data is that it allows for the researcher spending maximal effort on making the statistical comparisons that will answer his or her questions. The example question being answered here is whether the so-called beta rebound differs between novel and repeated stimulations. Two analyses are presented: going from individual sensor space representations to, respectively, an across-group sensor space representation and an across-group source space representation. The data analyzed are neural responses to tactile stimulations of the right index finger in a group of 20 healthy participants acquired from an Elekta Neuromag System. The processing steps covered for the first analysis are MaxFiltering the raw data, defining, preprocessing and epoching the data, cleaning the data, finding and removing independent components related to eye blinks, eye movements and heart beats, calculating participants' individual evoked responses by averaging over epoched data and subsequently removing the average response from single epochs, calculating a time-frequency representation and baselining it with non-stimulation trials and finally calculating a grand average, an across-group sensor space representation. The second analysis starts from the grand average sensor space representation and after identification of the beta rebound the neural origin is imaged using beamformer source reconstruction. This analysis covers reading in co-registered magnetic resonance images, segmenting the data, creating a volume conductor, creating a forward model, cutting out MEG data of interest in the time and frequency domains, getting Fourier transforms and estimating source activity with a beamformer model where power is expressed relative to MEG data measured during periods of non-stimulation. Finally, morphing the source estimates onto a common template and performing group-level statistics on the data are covered. Functions for

The localization and crystallographic dependence of Si suboxide species at the SiO2/Si interface

NASA Technical Reports Server (NTRS)

Grunthaner, P. J.; Hecht, M. H.; Grunthaner, F. J.; Johnson, N. M.

1987-01-01

X-ray photoemission spectroscopy has been used to examine the localization and crystallographic dependence of Si(+), Si(2+), and Si(3+) suboxide states at the SiO2/Si interface for (100)and (111)-oriented substrates with gate oxide quality thermal oxides. The Si(+) and Si(2+) states are localized within 6-10 A of the interface while the Si(3+) state extends about 30 A into the bulk SiO2. The distribution of Si(+) and Si(2+) states shows a strong crystallographic dependence with Si(2+) dominating on (100) substrates and Si(+) dominating on (111) substrates. This crystallographic dependence is anticipated from consideration of ideal unreconstructed (100) and (111) Si surfaces, suggesting that (1) the Si(+) and Si(2+) states are localized immediately within the first monolayer at the interface and (2) the first few monolayers of substrate Si atoms are not significantly displaced from the bulk. The total number of suboxide states observed at the SiO2/Si interface corresponds to 94 and 83 percent of a monolayer for these (100) and (111) substrates, respectively.

Expression, purification, crystallization and X-ray crystallographic studies of different redox states of the active site of thioredoxin 1 from the whiteleg shrimp Litopenaeus vannamei

PubMed Central

Campos-Acevedo, Adam A.; Garcia-Orozco, Karina D.; Sotelo-Mundo, Rogerio R.; Rudiño-Piñera, Enrique

2013-01-01

Thioredoxin (Trx) is a 12 kDa cellular redox protein that belongs to a family of small redox proteins which undergo reversible oxidation to produce a cystine disulfide bond through the transfer of reducing equivalents from the catalytic site cysteine residues (Cys32 and Cys35) to a disulfide substrate. In this study, crystals of thioredoxin 1 from the Pacific whiteleg shrimp Litopenaeus vannamei (LvTrx) were successfully obtained. One data set was collected from each of four crystals at 100 K and the three-dimensional structures of the catalytic cysteines in different redox states were determined: reduced and oxidized forms at 2.00 Å resolution using data collected at a synchrotron-radiation source and two partially reduced structures at 1.54 and 1.88 Å resolution using data collected using an in-house source. All of the crystals belonged to space group P3212, with unit-cell parameters a = 57.5 (4), b = 57.5 (4), c = 118.1 (8) Å. The asymmetric unit contains two subunits of LvTrx, with a Matthews coefficient (V M) of 2.31 Å3 Da−1 and a solvent content of 46%. Initial phases were determined by molecular replacement using the crystallographic model of Trx from Drosophila melanogaster as a template. In the present work, LvTrx was overexpressed in Escherichia coli, purified and crystallized. Structural analysis of the different redox states at the Trx active site highlights its reactivity and corroborates the existence of a dimer in the crystal. In the crystallographic structures the dimer is stabilized by several interactions, including a disulfide bridge between Cys73 of each LvTrx monomer, a hydrogen bond between the side chain of Asp60 of each monomer and several hydrophobic interactions, with a noncrystallographic twofold axis. PMID:23695560

Mineralogical, crystallographic and morphological characteristics of natural kaolins from the Ivory Coast (West Africa)

NASA Astrophysics Data System (ADS)

Sei, J.; Morato, F.; Kra, G.; Staunton, S.; Quiquampoix, H.; Jumas, J. C.; Olivier-Fourcade, J.

2006-10-01

Thirteen clay samples from four deposits in the Ivory Coast (West Africa) were studied using X-ray diffraction, thermogravimetric analysis and chemical analysis. Mineralogical, crystallographic and morphological characteristics of these samples are given. Kaolinite is the principal mineral but other minerals are present in small quantities: illite, quartz, anatase and iron oxides (oxides and oxyhydroxides). The crystallographic, morphological and surface characteristics are influenced by the presence of these impurities. In particular, the presence of iron oxides was associated with reduced structural ordering and thermal stability of kaolinite and increased specific surface area. These clays could be used in the ceramics industry to make tiles and bricks, and also in agronomy as supports for chemical fertilizers or for environmental protection by immobilising potentially toxic waste products.

Microstructure and crystallographic texture of pure titanium parts generated by laser additive manufacturing

NASA Astrophysics Data System (ADS)

Arias-González, Felipe; del Val, Jesús; Comesaña, Rafael; Penide, Joaquín; Lusquiños, Fernando; Quintero, Félix; Riveiro, Antonio; Boutinguiza, Mohamed; Gil, Francisco Javier; Pou, Juan

2018-01-01

In this paper, the microstructure and crystallographic texture of pure Ti thin walls generated by Additive Manufacturing based on Laser Cladding (AMLC) are analyzed in depth. From the results obtained, it is possible to better understand the AMLC process of pure titanium. The microstructure observed in the samples consists of large elongated columnar prior β grains which have grown epitaxially from the substrate to the top, in parallel to the building direction. Within the prior β grains, α-Ti lamellae and lamellar colonies are the result of cooling from above the β-transus temperature. This transformation follows the Burgers relationship and the result is a basket-weave microstructure with a strong crystallographic texture. Finally, a thermal treatment is proposed to transform the microstructure of the as-deposited samples into an equiaxed microstructure of α-Ti grains.

The space shuttle payload planning working groups. Volume 3: High energy astrophysics

NASA Technical Reports Server (NTRS)

1973-01-01

The findings of the High Energy Astrophysics working group of the space shuttle payload planning activity are presented. The objectives to be accomplished during space shuttle missions are defined as: (1) X-ray astronomy, (2) hard X-ray and gamma ray astronomy, and (3) cosmic ray astronomy. The instruments and test equipment required to accomplish the mission are identified. Recommendations for managing the installation of the equipment and conducting the missions are included.

UCLA IGPP Space Plasma Simulation Group

NASA Technical Reports Server (NTRS)

1998-01-01

During the past 10 years the UCLA IGPP Space Plasma Simulation Group has pursued its theoretical effort to develop a Mission Oriented Theory (MOT) for the International Solar Terrestrial Physics (ISTP) program. This effort has been based on a combination of approaches: analytical theory, large scale kinetic (LSK) calculations, global magnetohydrodynamic (MHD) simulations and self-consistent plasma kinetic (SCK) simulations. These models have been used to formulate a global interpretation of local measurements made by the ISTP spacecraft. The regions of applications of the MOT cover most of the magnetosphere: the solar wind, the low- and high-latitude magnetospheric boundary, the near-Earth and distant magnetotail, and the auroral region. Most recent investigations include: plasma processes in the electron foreshock, response of the magnetospheric cusp, particle entry in the magnetosphere, sources of observed distribution functions in the magnetotail, transport of oxygen ions, self-consistent evolution of the magnetotail, substorm studies, effects of explosive reconnection, and auroral acceleration simulations.

Environmental interactions in Space Exploration: Announcement of the formation of an Environmental Interactions Working Group

NASA Technical Reports Server (NTRS)

Kolecki, Joseph C.; Hillard, G. Barry

1991-01-01

With the advent of the Space Exploration Initiative, the possibility of designing and using systems on scales not heretofore attempted presents exciting new challenges in systems design and space science. The environments addressed by the Space Exploration Initiative include the surfaces of the Moon and Mars, as well as the varied plasma and field environments which will be encountered by humans and cargo enroute to these destinations. Systems designers will need to understand environmental interactions and be able to model these mechanisms from the earliest conceptual design stages through design completion. To the end of understanding environmental interactions and establishing robotic precursor mission requirements, an Environmental Interactions Working Group has been established as part of the Robotic Missions Working Group. The current paper describes the working group and gives an update of its current activities. Working group charter and operation are reviewed, background information on the environmental interactions and their characteristics is offered, and the current status of the group's activities is presented along with anticipations for the future.

Crystallographic Analysis of a Japanese Sword by using Bragg Edge Transmission Spectroscopy

NASA Astrophysics Data System (ADS)

Shiota, Yoshinori; Hasemi, Hiroyuki; Kiyanagi, Yoshiaki

Neutron imaging using a pulsed neutron source can give crystallographic information over wide area of a sample by analysing position dependent transmission spectra. With the use of a Bragg edge imaging method we non-destructively obtained crystallographic information of a Japanese sword, signed by Bishu Osafune Norimitsu, in order to know position dependent crystallographic characteristics and to check usefulness of the method for the Japanese sword investigation. Strong texture appeared on the back side. On the other hand in the middle area almost isotropic feature appeared and edge side showed feature between them. Rather isotropic area in the centre area gradually reduced from the grip side to the tip side. The crystallite size was smaller near the edge and became larger towards the back side. The smaller crystallite size will be due to quenching around the edge and this trend disappeared in the grip (nakago) area. The larger crystallite size will be due to strong hammering. Coarse grains were also observed directly as transmission images with the use of a high spatial resolution detector. The spatial distribution of the grains was not uniform but the reason have not been understood. Furthermore, a white area around a tip area was proved to be a void by looking at the Brag edge transmission spectra. This void may be formed during forging process of two kinds of steel. It is suggested that consideration on differences in the texture and the crystallite size depending on position will give information to clarify the manufacturing process, and Bragg edge analysis will be a profitable tool for research of Japanese sword.

On the control of the crystallographic texture in cladding tubes from Zr-based alloys for nuclear reactor

NASA Astrophysics Data System (ADS)

Isaenkova, M.; Perlovich, Yu.; Fesenko, V.

2016-10-01

This paper summarizes researches of authors, directed to the development of the methodological basis of X-ray studies as applied to zirconium alloys and on the systematization of new experimental results obtained using developed methods. The paper describes regularities of crystallographic texture formation in cladding tubes from zirconium alloys and their substructure inhomogeneity at various stages of manufacture, i.e. at hot and cold deformation, recrystallization, phase transformations and interaction of the above processes. The special attention is payed to possibilities of control the crystallographic texture of tubes at successive stages of their technological treatment.

The X-ray system of crystallographic programs for any computer having a PIDGIN FORTRAN compiler

NASA Technical Reports Server (NTRS)

Stewart, J. M.; Kruger, G. J.; Ammon, H. L.; Dickinson, C.; Hall, S. R.

1972-01-01

A manual is presented for the use of a library of crystallographic programs. This library, called the X-ray system, is designed to carry out the calculations required to solve the structure of crystals by diffraction techniques. It has been implemented at the University of Maryland on the Univac 1108. It has, however, been developed and run on a variety of machines under various operating systems. It is considered to be an essentially machine independent library of applications programs. The report includes definition of crystallographic computing terms, program descriptions, with some text to show their application to specific crystal problems, detailed card input descriptions, mass storage file structure and some example run streams.

International Space Station Earth Observations Working Group

NASA Technical Reports Server (NTRS)

Stefanov, William L.; Oikawa, Koki

2015-01-01

The multilateral Earth Observations Working Group (EOWG) was chartered in May 2012 in order to improve coordination and collaboration of Earth observing payloads, research, and applications on the International Space Station (ISS). The EOWG derives its authority from the ISS Program Science Forum, and a NASA representative serves as a permanent co-chair. A rotating co-chair position can be occupied by any of the international partners, following concurrence by the other partners; a JAXA representative is the current co-chair. Primary functions of the EOWG include, 1) the exchange of information on plans for payloads, from science and application objectives to instrument development, data collection, distribution and research; 2) recognition and facilitation of opportunities for international collaboration in order to optimize benefits from different instruments; and 3) provide a formal ISS Program interface for collection and application of remotely sensed data collected in response to natural disasters through the International Charter, Space and Major Disasters. Recent examples of EOWG activities include coordination of bilateral data sharing protocols between NASA and TsNIIMash for use of crew time and instruments in support of ATV5 reentry imaging activities; discussion of continued use and support of the Nightpod camera mount system by NASA and ESA; and review and revision of international partner contributions on Earth observations to the ISS Program Benefits to Humanity publication.

Nanowire-templated lateral epitaxial growth of non-polar group III nitrides

DOEpatents

Wang, George T [Albuquerque, NM; Li, Qiming [Albuquerque, NM; Creighton, J Randall [Albuquerque, NM

2010-03-02

A method for growing high quality, nonpolar Group III nitrides using lateral growth from Group III nitride nanowires. The method of nanowire-templated lateral epitaxial growth (NTLEG) employs crystallographically aligned, substantially vertical Group III nitride nanowire arrays grown by metal-catalyzed metal-organic chemical vapor deposition (MOCVD) as templates for the lateral growth and coalescence of virtually crack-free Group III nitride films. This method requires no patterning or separate nitride growth step.

Crystallization and preliminary crystallographic studies of LipA, a secretory lipase/esterase from Xanthomonas oryzae pv. oryzae

DOE Office of Scientific and Technical Information (OSTI.GOV)

Aparna, Gudlur; Chatterjee, Avradip; Jha, Gopaljee

2007-08-01

The crystallization and preliminary crystallographic studies of LipA, a lipase/esterase secreted by X. oryzae pv. oryzae during its infection of rice plants, are reported. Xanthomonas oryzae pv. oryzae is the causal agent of bacterial leaf blight, a serious disease of rice. Several enzymes that are secreted through the type II secretion system of this bacterium play an important role in the plant–microbe interaction, being important for virulence and also being able to induce potent host defence responses. One of these enzymes is a secretory lipase/esterase, LipA, which shows a very weak homology to other bacterial lipases and gives a positivemore » tributyrin plate assay. In this study, LipA was purified from the culture supernatant of an overexpressing clone of X. oryzae pv. oryzae and two types of crystals belonging to space group C2 but with two different unit-cell parameters were obtained using the hanging-drop vapour-diffusion method. Type I crystals diffract to a maximum resolution of 1.89 Å and have unit-cell parameters a = 93.1, b = 62.3, c = 66.1 Å, β = 90.8°. Type II crystals have unit-cell parameters a = 103.6, b = 54.6, c = 66.3 Å, β = 92.6° and diffract to 1.86 Å. Solvent-content analysis shows one monomer in the asymmetric unit in both the crystal forms.« less

The space shuttle payload planning working groups. Volume 7: Earth observations

NASA Technical Reports Server (NTRS)

1973-01-01

The findings of the Earth Observations working group of the space shuttle payload planning activity are presented. The objectives of the Earth Observation experiments are: (1) establishment of quantitative relationships between observable parameters and geophysical variables, (2) development, test, calibration, and evaluation of eventual flight instruments in experimental space flight missions, (3) demonstration of the operational utility of specific observation concepts or techniques as information inputs needed for taking actions, and (4) deployment of prototype and follow-on operational Earth Observation systems. The basic payload capability, mission duration, launch sites, inclinations, and payload limitations are defined.

Cloning, expression, purification, crystallization and preliminary X-ray crystallographic analysis of the mannose 6-phosphate isomerase from Salmonella typhimurium

DOE Office of Scientific and Technical Information (OSTI.GOV)

Gowda, Giri; Sagurthi, Someswar Rao; Savithri, H. S.

2008-02-01

The cloning, expression, purification, crystallization and preliminary X-ray crystallographic studies of mannose 6-phosphate isomerase from S. typhimurium are reported. Mannose 6-phosphate isomerase (MPI; EC 5.3.1.8) catalyzes the reversible isomerization of d-mannose 6-phosphate (M6P) and d-fructose 6-phosphate (F6P). In the eukaryotes and prokaryotes investigated to date, the enzyme has been reported to play a crucial role in d-mannose metabolism and supply of the activated mannose donor guanosine diphosphate d-mannose (GDP-d-mannose). In the present study, MPI was cloned from Salmonella typhimurium, overexpressed in Escherichia coli and purified using Ni–NTA affinity column chromatography. Purified MPI crystallized in space group P2{sub 1}2{sub 1}2{sub 1},more » with unit-cell parameters a = 36.03, b = 92.2, c = 111.01 Å. A data set extending to 1.66 Å resolution was collected with 98.8% completeness using an image-plate detector system mounted on a rotating-anode X-ray generator. The asymmetric unit of the crystal cell was compatible with the presence of a monomer of MPI. A preliminary structure solution of the enzyme has been obtained by molecular replacement using Candida albicans MPI as the phasing model and the program Phaser. Further refinement and model building are in progress.« less

Space Propulsion Synergy Group ETO technology assessments

NASA Astrophysics Data System (ADS)

Bray, James

The Space Propulsion Synergy Group (SPSG), which was chartered to support long-range strategic planning, has, using a broad industry/government team, evaluated and achieved consensus on the vehicles, propulsion systems, and propulsion technologies that have the best long-term potential for achieving desired system attributes. The breakthrough that enabled broad consensus was developing criteria that are measurable a priori. The SPSG invented a dual prioritization approach that balances long-term strategic thrusts with current programmatic constraints. This enables individual program managers to make decisions based on both individual project needs and long-term strategic needs. Results indicate that an SSTO using an integrated modular engine has the best long-term potential for a 20 Klb class vehicle, and that health monitoring and control technologies are among the highest dual priority liquid rocket technologies.

The fourth crystallographic closest packing unveiled in the gold nanocluster crystal

NASA Astrophysics Data System (ADS)

Gan, Zibao; Chen, Jishi; Wang, Juan; Wang, Chengming; Li, Man-Bo; Yao, Chuanhao; Zhuang, Shengli; Xu, An; Li, Lingling; Wu, Zhikun

2017-03-01

Metal nanoclusters have recently attracted extensive interest not only for fundamental scientific research, but also for practical applications. For fundamental scientific research, it is of major importance to explore the internal structure and crystallographic arrangement. Herein, we synthesize a gold nanocluster whose composition is determined to be Au60S6(SCH2Ph)36 by using electrospray ionization mass spectrometry and single crystal X-ray crystallography (SCXC). SCXC also reveals that Au60S6(SCH2Ph)36 consists of a fcc-like Au20 kernel protected by a pair of giant Au20S3(SCH2Ph)18 staple motifs, which contain 6 tetrahedral-coordinate μ4-S atoms not previously reported in the Au-S interface. Importantly, the fourth crystallographic closest-packed pattern, termed 6H left-handed helical (6HLH) arrangement, which results in the distinct loss of solid photoluminescence of amorphous Au60S6(SCH2Ph)36, is found in the crystals of Au60S6(SCH2Ph)36. The solvent-polarity-dependent solution photoluminescence is also demonstrated. Overall, this work provides important insights about the structure, Au-S bonding and solid photoluminescence of gold nanoclusters.

Automatic rebuilding and optimization of crystallographic structures in the Protein Data Bank

PubMed Central

Joosten, Robbie P.; Joosten, Krista; Cohen, Serge X.; Vriend, Gert; Perrakis, Anastassis

2011-01-01

Motivation: Macromolecular crystal structures in the Protein Data Bank (PDB) are a key source of structural insight into biological processes. These structures, some >30 years old, were constructed with methods of their era. With PDB_REDO, we aim to automatically optimize these structures to better fit their corresponding experimental data, passing the benefits of new methods in crystallography on to a wide base of non-crystallographer structure users. Results: We developed new algorithms to allow automatic rebuilding and remodeling of main chain peptide bonds and side chains in crystallographic electron density maps, and incorporated these and further enhancements in the PDB_REDO procedure. Applying the updated PDB_REDO to the oldest, but also to some of the newest models in the PDB, corrects existing modeling errors and brings these models to a higher quality, as judged by standard validation methods. Availability and Implementation: The PDB_REDO database and links to all software are available at http://www.cmbi.ru.nl/pdb_redo. Contact: r.joosten@nki.nl; a.perrakis@nki.nl Supplementary Information: Supplementary data are available at Bioinformatics online. PMID:22034521

The redshift-space neighborhoods of 36 loose groups of galaxies. 1: The data

NASA Technical Reports Server (NTRS)

Ramella, Massimo; Geller, Margaret J.; Hurchra, John P.; Thorstensen, John R.

1995-01-01

We have selected 36 loose groups of galaxies (RGH89) with at least five members, and with mean redshift average value of CZ is greater than 3200 km/s. These groups all lie within the first two slices of the CfA redshift survey 8(sup h) less than or equal to alpha less than or equal to 17(sup h) and 26.5 deg less than or equal to delta less than or equal to 38.5 deg). For each of these groups, we define the redshift-space neighborhood as a region centered on the group coordinates and delimited by a circle of projected radius R(sub cir) = 1.5/h Mpc on the sky, and by a velocity interval delta (sub cz) = 3000 km/s. Here we give the redshifts of 334 galaxies in these redshift-space neighborhoods. For completeness, we also give the redshifts of the 232 original members. These data include 199 new redshifts. We demonstrate that these samples of fainter galaxies significantly increase the number of members.

CfDS attends the first meeting of the All-Party Parliamentary Astronomy and Space Environment Group

NASA Astrophysics Data System (ADS)

Mizon, B.

1999-06-01

This group first met on March 11th, 1999, as 'a forum for discussion to further parliamentary interest in astronomy and the space environment affecting terrestrial life and its climate; and to increase awareness of the social, political and philosophical implications of present and future space technologies connected with exploring and understanding the cosmos'. CfDS coordinator Bob Mizon attended the first meeting of the group.

Preferred crystallographic orientation in the ice I ← II transformation and the flow of ice II

USGS Publications Warehouse

Bennett, K.; Wenk, H.-R.; Durham, W.B.; Stern, L.A.; Kirby, S.H.

1997-01-01

The preferred crystallographic orientation developed during the ice I ← II transformation and during the plastic flow of ice II was measured in polycrystalline deuterium oxide (D2O) specimens using low-temperature neutron diffraction. Samples partially transformed from ice I to II under a non-hydrostatic stress developed a preferred crystallographic orientation in the ice II. Samples of pure ice II transformed from ice I under a hydrostatic stress and then when compressed axially, developed a strong preferred orientation of compression axes parallel to (1010). A match to the observed preferred orientation using the viscoplastic self-consistent theory was obtained only when (1010) [0001] was taken as the predominant slip system in ice II.

Low orthopyroxene from a lunar deep crustal rock - A new pyroxene polymorph of space group P21ca

NASA Technical Reports Server (NTRS)

Smyth, J. R.

1974-01-01

Bronzite crystals (En86Fs11Wo3) from a slowly-cooled lunar troctolitic granulite, have space group P21ca, a postulated, but previously unreported space group. Diffractions violating the b-glide extinction conditions have been observed in long-exposure X-ray precession photographs from three of these crystals and on an automated X-ray diffractometer. P21ca is a subgroup of the common orthopyroxene space group Pbca, and its cell dimensions (a = 18.235 plus or minus 0.004 A, b = 8.831 plus or minus 0.002 A, c = 5.189 plus or minus 0.001 A) are similar to those of terrestrial bronzites. It is postulated that the lower symmetry space group has developed as a result of very slow cooling at pressures of one to two kilobars deep in the lunar crust.

Protein crystallography for non-crystallographers, or how to get the best (but not more) from published macromolecular structures

PubMed Central

Wlodawer, Alexander; Minor, Wladek; Dauter, Zbigniew; Jaskolski, Mariusz

2015-01-01

The number of macromolecular structures deposited in the Protein Data Bank now exceeds 45 000, with the vast majority determined using crystallographic methods. Thousands of studies describing such structures have been published in the scientific literature, and 14 Nobel prizes in chemistry or medicine have been awarded to protein crystallographers. As important as these structures are for understanding the processes that take place in living organisms and also for practical applications such as drug design, many non-crystallographers still have problems with critical evaluation of the structural literature data. This review attempts to provide a brief outline of technical aspects of crystallography and to explain the meaning of some parameters that should be evaluated by users of macromolecular structures in order to interpret, but not over-interpret, the information present in the coordinate files and in their description. A discussion of the extent of the information that can be gleaned from the coordinates of structures solved at different resolution, as well as problems and pitfalls encountered in structure determination and interpretation are also covered. PMID:18034855

Crystallographic orientation mapping with an electron backscattered diffraction technique in (Bi, Pb)2Sr2Ca2Cu3O10 superconductor tapes

NASA Astrophysics Data System (ADS)

Tan, T. T.; Li, S.; Oh, J. T.; Gao, W.; Liu, H. K.; Dou, S. X.

2001-02-01

It is believed that grain boundaries act as weak links in limiting the critical current density (Jc) of bulk high-Tc superconductors. The weak-link problem can be greatly reduced by elimination or minimization of large-angle grain boundaries. It has been reported that the distribution of the Jc in (Bi, Pb)2Sr2Ca2Cu3O10+x (Bi2223) superconductor tapes presents a parabolic relationship in the transverse cross section of the tapes, with the lowest currents occurring at the centre of the tapes. It was proposed that the Jc distribution is strongly dependent on the local crystallographic orientation distribution of the Bi2223 oxides. However, the local three-dimensional crystallographic orientation distribution of Bi2223 crystals in (Bi, Pb)2Sr2Ca2Cu3O10+x superconductor tapes has not yet been experimentally determined. In this work, the electron backscattered diffraction technique was employed to map the crystallographic orientation distribution, determine the misorientation of grain boundaries and also map the misorientation distribution in Bi2223 superconductor tapes. Through crystallographic orientation mapping, the relationship between the crystallographic orientation distribution, the boundary misorientation distribution and the fabrication parameters may be understood. This can be used to optimize the fabrication processes thus increasing the critical current density in Bi2223 superconductor tapes.

Conventional and Eccentric Uses of Crystallographic Databases in Practical Materials Identification Problems

PubMed Central

Kaduk, James A.

1996-01-01

The crystallographic databases are powerful and cost-effective tools for solving materials identification problems, both individually and in combination. Examples of the conventional and unconventional use of the databases in solving practical problems involving organic, coordination, and inorganic compounds are provided. The creation and use of fully-relational versions of the Powder Diffraction File and NIST Crystal Data are described. PMID:27805165

Expanding Trauma through Space and Time: Mapping the Rhetorical Strategies of Trauma Carrier Groups

ERIC Educational Resources Information Center

Degloma, Thomas

2009-01-01

In this article, I detail two rhetorical strategies that trauma carrier groups--including social movement organizations, professional mental health associations, and patient advocacy groups--use to expand the relevance of trauma and Post-Traumatic Stress Disorder (PTSD) through space and time: the social transmission of trauma and the social…

Functional renormalization group approach to SU(N ) Heisenberg models: Real-space renormalization group at arbitrary N

NASA Astrophysics Data System (ADS)

Buessen, Finn Lasse; Roscher, Dietrich; Diehl, Sebastian; Trebst, Simon

2018-02-01

The pseudofermion functional renormalization group (pf-FRG) is one of the few numerical approaches that has been demonstrated to quantitatively determine the ordering tendencies of frustrated quantum magnets in two and three spatial dimensions. The approach, however, relies on a number of presumptions and approximations, in particular the choice of pseudofermion decomposition and the truncation of an infinite number of flow equations to a finite set. Here we generalize the pf-FRG approach to SU (N )-spin systems with arbitrary N and demonstrate that the scheme becomes exact in the large-N limit. Numerically solving the generalized real-space renormalization group equations for arbitrary N , we can make a stringent connection between the physically most significant case of SU(2) spins and more accessible SU (N ) models. In a case study of the square-lattice SU (N ) Heisenberg antiferromagnet, we explicitly demonstrate that the generalized pf-FRG approach is capable of identifying the instability indicating the transition into a staggered flux spin liquid ground state in these models for large, but finite, values of N . In a companion paper [Roscher et al., Phys. Rev. B 97, 064416 (2018), 10.1103/PhysRevB.97.064416] we formulate a momentum-space pf-FRG approach for SU (N ) spin models that allows us to explicitly study the large-N limit and access the low-temperature spin liquid phase.

Statistical crystallography of surface micelle spacing

NASA Technical Reports Server (NTRS)

Noever, David A.

1992-01-01

The aggregation of the recently reported surface micelles of block polyelectrolytes is analyzed using techniques of statistical crystallography. A polygonal lattice (Voronoi mosaic) connects center-to-center points, yielding statistical agreement with crystallographic predictions; Aboav-Weaire's law and Lewis's law are verified. This protocol supplements the standard analysis of surface micelles leading to aggregation number determination and, when compared to numerical simulations, allows further insight into the random partitioning of surface films. In particular, agreement with Lewis's law has been linked to the geometric packing requirements of filling two-dimensional space which compete with (or balance) physical forces such as interfacial tension, electrostatic repulsion, and van der Waals attraction.

Tunable and laser-reconfigurable 2D heterocrystals obtained by epitaxial stacking of crystallographically incommensurate Bi2Se3 and MoS2 atomic layers

PubMed Central

Vargas, Anthony; Liu, Fangze; Lane, Christopher; Rubin, Daniel; Bilgin, Ismail; Hennighausen, Zachariah; DeCapua, Matthew; Bansil, Arun; Kar, Swastik

2017-01-01

Vertical stacking is widely viewed as a promising approach for designing advanced functionalities using two-dimensional (2D) materials. Combining crystallographically commensurate materials in these 2D stacks has been shown to result in rich new electronic structure, magnetotransport, and optical properties. In this context, vertical stacks of crystallographically incommensurate 2D materials with well-defined crystallographic order are a counterintuitive concept and, hence, fundamentally intriguing. We show that crystallographically dissimilar and incommensurate atomically thin MoS2 and Bi2Se3 layers can form rotationally aligned stacks with long-range crystallographic order. Our first-principles theoretical modeling predicts heterocrystal electronic band structures, which are quite distinct from those of the parent crystals, characterized with an indirect bandgap. Experiments reveal striking optical changes when Bi2Se3 is stacked layer by layer on monolayer MoS2, including 100% photoluminescence (PL) suppression, tunable transmittance edge (1.1→0.75 eV), suppressed Raman, and wide-band evolution of spectral transmittance. Disrupting the interface using a focused laser results in a marked the reversal of PL, Raman, and transmittance, demonstrating for the first time that in situ manipulation of interfaces can enable “reconfigurable” 2D materials. We demonstrate submicrometer resolution, “laser-drawing” and “bit-writing,” and novel laser-induced broadband light emission in these heterocrystal sheets. PMID:28740860

Grouped fuzzy SVM with EM-based partition of sample space for clustered microcalcification detection.

PubMed

Wang, Huiya; Feng, Jun; Wang, Hongyu

2017-07-20

Detection of clustered microcalcification (MC) from mammograms plays essential roles in computer-aided diagnosis for early stage breast cancer. To tackle problems associated with the diversity of data structures of MC lesions and the variability of normal breast tissues, multi-pattern sample space learning is required. In this paper, a novel grouped fuzzy Support Vector Machine (SVM) algorithm with sample space partition based on Expectation-Maximization (EM) (called G-FSVM) is proposed for clustered MC detection. The diversified pattern of training data is partitioned into several groups based on EM algorithm. Then a series of fuzzy SVM are integrated for classification with each group of samples from the MC lesions and normal breast tissues. From DDSM database, a total of 1,064 suspicious regions are selected from 239 mammography, and the measurement of Accuracy, True Positive Rate (TPR), False Positive Rate (FPR) and EVL = TPR* 1-FPR are 0.82, 0.78, 0.14 and 0.72, respectively. The proposed method incorporates the merits of fuzzy SVM and multi-pattern sample space learning, decomposing the MC detection problem into serial simple two-class classification. Experimental results from synthetic data and DDSM database demonstrate that our integrated classification framework reduces the false positive rate significantly while maintaining the true positive rate.

Ultraviolet-Optical Space Astronomy Beyond HST Conference (Origins Conference and UV-Optical Working Group Support)

NASA Technical Reports Server (NTRS)

Shull, J. Michael; Morse, Jon

2001-01-01

This grant supported three major activities, from 1997-2001. (1) Origins Conference. The funds from this grant were used, initially, to support a Conference on "Origins", held May 19-23, 1997 at Estes Park, CO and attended by a wide range of astronomers, planetary scientists, and astrobiologists. The scientific proceedings of this meeting were published in 1998 by the Astronomical Society of the Pacific: "Origins" (1998) "Proceedings of the International Origins Conference". (2) UV-Optical Space Astronomy. Conference Additional funds provided by the NASA Office of Space Science were used to support a meeting held August 5-7, 1998 at Boulder, CO and attended by ultraviolet and optical astronomers and instrumentalists interested in a UV-O successor to the Hubble Space Telescope. The scientific proceedings of this meeting were published in 1999: "Ultraviolet-Optical Space Astronomy Beyond the Hubble Space Telescope" (1999), NASA provided funds and commissioned the UVOWG (Ultraviolet-Optical Working Group), charged with recommending a set of fundamental scientific problems and new space missions in the UV/Optical wavelength bands. The working group was chaired by J. M. Shull, and included ten other astrophysicists. Their report was published as a "White Paper" (Nov. 1999) entitled "The Emergence of the Modern Universe: Tracing the Cosmic Web" available. The results of this report were used in the NASA Strategic Planning ("Roadmap") exercise and by the NRC Astronomy/Astrophysics Decade Committee.

Current Activities and Capabilities of the Terrestrial Environment Group at NASA's Marshall Space Flight Center

NASA Technical Reports Server (NTRS)

Roberts, Barry C.; Batts, Wade

1997-01-01

The National Aeronautics and Space Administration (NASA) designated Marshall Space Flight Center (MSFC) the center of excellence for space transportation. The Aerospace Environments and Effects (AEE) team of the Electromagnetics and Aerospace Environments Branch (EL23) in the Systems Analysis and Integration Laboratory at MSFC, supports the center of excellence designation by providing near-Earth space, deep space, planetary, and terrestrial environments expertise to projects as required. The Terrestrial Environment (TE) group within the AEE team maintains an extensive TE data base. Statistics and models derived from this data are applied to the design and development of new aerospace vehicles, as well as performance enhancement of operational vehicles such as the Space Shuttle. The TE is defined as the Earth's atmospheric environment extending from the surface to orbital insertion altitudes (approximately 90 km).

Sharing electronic structure and crystallographic data with ETSF_IO

NASA Astrophysics Data System (ADS)

Caliste, D.; Pouillon, Y.; Verstraete, M. J.; Olevano, V.; Gonze, X.

2008-11-01

We present a library of routines whose main goal is to read and write exchangeable files (NetCDF file format) storing electronic structure and crystallographic information. It is based on the specification agreed inside the European Theoretical Spectroscopy Facility (ETSF). Accordingly, this library is nicknamed ETSF_IO. The purpose of this article is to give both an overview of the ETSF_IO library and a closer look at its usage. ETSF_IO is designed to be robust and easy to use, close to Fortran read and write routines. To facilitate its adoption, a complete documentation of the input and output arguments of the routines is available in the package, as well as six tutorials explaining in detail various possible uses of the library routines. Catalogue identifier: AEBG_v1_0 Program summary URL:http://cpc.cs.qub.ac.uk/summaries/AEBG_v1_0.html Program obtainable from: CPC Program Library, Queen's University, Belfast, N. Ireland Licensing provisions: Gnu Lesser General Public License No. of lines in distributed program, including test data, etc.: 63 156 No. of bytes in distributed program, including test data, etc.: 363 390 Distribution format: tar.gz Programming language: Fortran 95 Computer: All systems with a Fortran95 compiler Operating system: All systems with a Fortran95 compiler Classification: 7.3, 8 External routines: NetCDF, http://www.unidata.ucar.edu/software/netcdf Nature of problem: Store and exchange electronic structure data and crystallographic data independently of the computational platform, language and generating software Solution method: Implement a library based both on NetCDF file format and an open specification (http://etsf.eu/index.php?page=standardization)

Report of the Working Group on Space/Lunar Tradeoffs

NASA Technical Reports Server (NTRS)

1992-01-01

The group discussed the advantages and disadvantages of five locations for an optical/infrared array: low-Earth orbit (LEO), Sun-synchronous Earth-orbit, geosynchronous orbit (GEO), Lagrangian points (L4 and L5), and the lunar surface. The factors affecting an array and our assessments of them are given and briefly discussed. In the discussions, two axioms are assumed: (1) Human expansion into space and to the Moon will occur; and (2) The Space Station will be constructed and operational. The major conclusion reached is that baselines of moderate size (greater than 300 m) are best done on the Moon and that large baselines (greater than 10 km) can be done only on the Moon. Three areas needing additional research were identified as follows. (1) Studies are needed on methods to steer long-baseline systems in orbit. This involves learning how to control free-flyers. It is not clear how the difficulty of control varies with orbital elevation. (2) More work is needed on the internal metrology of array systems, both orbital and lunar-surface systems.(3) We need to understand the radiation effects on detectors and electronics and learn how to mitigate them.

Space Weather Activities of IONOLAB Group: IONOLAB-TEC

NASA Astrophysics Data System (ADS)

Arikan, F.; Sezen, U.; Arikan, O.; Ugurlu, O.; Nayir, H.

2009-04-01

Space Weather (SW) is the concept of changing environmental conditions in outer space and affect Earth and its technological systems. SW is a consequence of the solar activities and the coupling of solar energy on Earth's atmosphere due to the Earth's magnetic field. The monitoring and prediction of SW has utmost importance for HF communication, Satellite communication, navigation and guidance systems, Low Earth Orbit (LEO) satellite systems, Space Craft exit and entry into the atmosphere. Ionosphere is the plasma layer of the atmosphere that is ionized by solar radiation and it is a key player of SW. Ionosphere is a temporally and spatially varying, dispersive, anisotropic and inhomogeneous medium that is characterized primarily by its electron density distribution. IONOLAB is a group of researchers of various disciplines, getting together to handle challenges of the Earth's ionosphere. The team has researchers from Hacettepe University and Bilkent University, Department of Electrical and Electronics Engineering and General Command of Mapping of Turkish Army. One of the most important contributions of IONOLAB group is the automated web-based computation service for Total Electron Content (TEC). TEC corresponds to the line integral of electron density distribution on a given path. TEC can also be expressed as the amount of free electrons within 1 m2 cross-sectional area of the cylinder on the ray path. Global Position System (GPS) provides a cost-effective medium for monitoring of ionosphere using the signals recorded by stationary GPS receivers in estimating TEC. IONOLAB group has developed IONOLAB-TEC for reliable and robust estimates for all latitudes and both calm and disturbed days by using RINEX, IONEX and satellite ephemeris data provided from the IGS centers. IONOLAB-TEC consists of a regularized signal estimation algorithm which combines signals from all GPS satellites for a given instant and a given receiver, for a desired time period or for 24 hours

Characterization of a defective PbWO4 crystal cut along the a-c crystallographic plane: structural assessment and a novel photoelastic stress analysis

NASA Astrophysics Data System (ADS)

Montalto, L.; Natali, P. P.; Daví, F.; Mengucci., P.; Paone, N.; Rinaldi, D.

2017-12-01

Among scintillators, the PWO is one of the most widely used, for instance in CMS calorimeter at CERN and PANDA project. Crystallographic structure and chemical composition as well as residual stress condition, are indicators of homogeneity and good quality of the crystal. In this paper, structural characterization of a defective PbWO4 (PWO) crystal has been performed by X-ray Diffraction (XRD), Energy Dispersive Spectroscopy (EDS) and Photoelasticity in the unusual (a, c) crystallographic plane. XRD and EDS analysis have been used to investigate crystallographic orientation and chemical composition, while stress distribution, which indicates macroscopic inhomogeneities and defects, has been obtained by photoelastic approaches, in Conoscopic and Sphenoscopic configuration. Since the sample is cut along the (a, c) crystallographic plane, a new method is proposed for the interpretation of the fringe pattern. The structural analysis has detected odds from the nominal lattice dimension, which can be attributed to the strong presence of Pb and W. A strong inhomogeneity over the crystal sample has been revealed by the photoelastic inspection. The results give reliability to the proposed procedure which is exploitable in crystals with other structures.

Group space allowance has little effect on sow health, productivity, or welfare in a free-access stall system

USDA-ARS?s Scientific Manuscript database

Free-access stalls allow sows to choose the protection of a stall or use of a shared group space. This study investigated the effect of group space width: 0.91 (SS), 2.13 (IS), and 3.05 (LS) m on the health, production, behavior, and welfare of gestating sows. At gestational day (GD) 35.4 ± 2.3, 21 ...

Subluminal group velocity and dispersion of Laguerre Gauss beams in free space.

PubMed

Bareza, Nestor D; Hermosa, Nathaniel

2016-05-27

That the speed of light in free space c is constant has been a pillar of modern physics since the derivation of Maxwell and in Einstein's postulate in special relativity. This has been a basic assumption in light's various applications. However, a physical beam of light has a finite extent such that even in free space it is by nature dispersive. The field confinement changes its wavevector, hence, altering the light's group velocity vg. Here, we report the subluminal vg and consequently the dispersion in free space of Laguerre-Gauss (LG) beam, a beam known to carry orbital angular momentum. The vg of LG beam, calculated in the paraxial regime, is observed to be inversely proportional to the beam's divergence θ0, the orbital order ℓ and the radial order p. LG beams of higher orders travel relatively slower than that of lower orders. As a consequence, LG beams of different orders separate in the temporal domain along propagation. This is an added effect to the dispersion due to field confinement. Our results are useful for treating information embedded in LG beams from astronomical sources and/or data transmission in free space.

Crystallographic Stability of Metastable Phase Formed by Containerless Processing in REFeO3 (RE: Rare-Earth Element)

NASA Technical Reports Server (NTRS)

Kuribayashi, Kazuhiko; Kumar, M. S. Vijaya

2012-01-01

Undercooling a melt often facilitates a metastable phase to nucleate preferentially. Although the classical nucleation theory shows that the most critical factor for forming a metastable phase is the interface free energy, the crystallographic stability is also indispensable for the phase to be frozen at ambient temperature. In compound materials such as oxides, authors have suggested that the decisive factors for forming a critical nucleus are not only the free energy difference but also the difference of the entropy of fusion between stable and metastable phases. In the present study, using REFeO3 (RE: rare-earth element) as a model material, we investigate the formation of a metastable phase from undercooled melts with respect to the competitive nucleation and crystallographical stabilities of both phases.

Fourier-space TEM reconstructions with symmetry adapted functions for all rotational point groups.

PubMed

Trapani, Stefano; Navaza, Jorge

2013-05-01

A general-purpose and simple expression for the coefficients of symmetry adapted functions referred to conveniently oriented symmetry axes is given for all rotational point groups. The expression involves the computation of reduced Wigner-matrix elements corresponding to an angle specific to each group and has the computational advantage of leading to Fourier-space TEM (transmission electron microscopy) reconstruction procedures involving only real valued unknowns. Using this expression, a protocol for ab initio view and center assignment and reconstruction so far used for icosahedral particles has been tested with experimental data in other point groups. Copyright © 2013 Elsevier Inc. All rights reserved.

The Community-based Organizations Working Group of the Space Science Education Support Network

NASA Astrophysics Data System (ADS)

Lutz, J. H.; Lowes, L. L.; Asplund, S.

2004-12-01

The NASA Space Science Support Network Community-based Organizations Working Group (CBOWG) has been working for the past two years on issues surrounding afterschool programs and programs for youth (e.g., Girl Scouts, Boy Scouts, Boys and Girls Clubs, 4-H, summer camps, afterschool and weekend programs for various ages, programs with emphases on minority youth). In this session the co-leaders of the CBOWG will discuss the challenges of working with community-based organizations on a regional or national level. We will highlight some ties that we have forged with the National Institute for Out of School Time (NIOST) and the National Afterschool Association (NAA). We will also talk about efforts to coordinate how various entities within NASA cooperate with community-based organizations to serve the best interests of these groups. We will give a couple of examples of how NASA space science organizations have partnered with community-based organizations. The session will include some handouts of information and resources that the CBOWG has found useful in developing an understanding of this segment of informal education groups. We would like to thank NASA for providing resources to support the work of the CBOWG.

Inheritance of Crystallographic Orientation during Lithiation/Delithiation Processes of Single-Crystal α-Fe2O3 Nanocubes in Lithium-Ion Batteries.

PubMed

Ma, Xiaowei; Zhang, Manyu; Liang, Chongyun; Li, Yuesheng; Wu, Jingjing; Che, Renchao

2015-11-04

Iron oxides are very promising anode materials based on conversion reactions for lithium-ion batteries (LIBs). During conversion processes, the crystal structure and composition of the electrode material are drastically changed. Surprisingly, in our study, inheritance of a crystallographic orientation was found during lithiation/delithiation processes of single-crystal α-Fe2O3 nanocubes by ex situ transmission electron microscopy. Single-crystal α-Fe2O3 was first transformed into numerous Fe nanograins embedded in a Li2O matrix, and then the conversion between Fe and FeO nanograins became the main reversible electrochemical reaction for energy storage. Interestingly, these Fe/FeO nanograins had almost the same crystallographic orientation, indicating that the lithiated/delithiated products can inherit the crystallographic orientation of single-crystal α-Fe2O3. This finding is important for understanding the detailed electrochemical conversion processes of iron oxides, and this feature may also exist during lithiation/delithiation processes of other transition-metal oxides.

The effects of deposition parameters on surface morphology and crystallographic orientation of electroless Ni-B coatings

NASA Astrophysics Data System (ADS)

Bulbul, Ferhat

2011-02-01

Electroless Ni-B coatings were deposited on AISI 304 stainless steels by electroless deposition method, which was performed for nine different test conditions at various levels of temperature, concentration of NaBH4, concentration of NiCl2, and time, using the Taguchi L9(34) experimental method. The effects of deposition parameters on the crystallographic orientation of electroless Ni-B coatings were investigated using SEM and XRD equipment. SEM analysis revealed that the Ni-B coatings developed six types (pea-like, maize-like, primary nodular, blackberry-like or grapes-like, broccoli-like, and cauliflower-like) of morphological structures depending on the deposition parameters. XRD results also showed that these structures exhibited different levels of amorphous character. The concentration of NaBH4 had the most dominant effect on the morphological and crystallographic development of electroless Ni-B coatings.

Crystallographic phases in heavy rare earth metals under megabar pressures

NASA Astrophysics Data System (ADS)

Samudrala, G. K.; Vohra, Y. K.

2012-07-01

Experiments aimed at understanding the crystallographic phases of heavy rare earth metals were carried out in a diamond anvil cell at the Advanced Photon Source, Argonne National Laboratory. Heavy rare earth metals dysprosium (Dy), holmium (Ho), erbium (Er) and thulium (Tm) were compressed to multi-megabar pressures. The rare earth crystal sequence hcp→Sm-type→dhcp→distorted-fcc (dfcc) is observed in all four elements. Upon further compression, a structural transformation to a monoclinic C2/m phase has been observed. We summarize the results from these experiments and present Rietveld structural refinements on high pressure phases for the specific case of dysprosium.

Modeling the characteristic etch morphologies along specific crystallographic orientations by anisotropic chemical etching

NASA Astrophysics Data System (ADS)

Li, Kun-Dar; Miao, Jin-Ru

2018-02-01

To improve the advanced manufacturing technology for functional materials, a sophisticated control of chemical etching process is highly demanded, especially in the fields of environment and energy related applications. In this study, a phase-field-based model is utilized to investigate the etch morphologies influenced by the crystallographic characters during anisotropic chemical etching. Three types of etching modes are inspected theoretically, including the isotropic, <100> and <111> preferred oriented etchings. Owing to the specific etching behavior along the crystallographic directions, different characteristic surface structures are presented in the simulations, such as the pimple-like, pyramidal hillock and ridge-like morphologies. In addition, the processing parameters affecting the surface morphological formation and evolution are also examined systematically. According to the numerical results, the growth mechanism of surface morphology in a chemical etching is revealed distinctly. While the etching dynamics plays a dominant role on the surface formation, the characteristic surface morphologies corresponding to the preferred etching direction become more apparent. As the atomic diffusion turned into a determinative factor, a smoothened surface would appear, even under the anisotropic etching conditions. These simulation results provide fundamental information to enhance the development and application of anisotropic chemical etching techniques.

Report from the MPP Working Group to the NASA Associate Administrator for Space Science and Applications

NASA Technical Reports Server (NTRS)

Fischer, James R.; Grosch, Chester; Mcanulty, Michael; Odonnell, John; Storey, Owen

1987-01-01

NASA's Office of Space Science and Applications (OSSA) gave a select group of scientists the opportunity to test and implement their computational algorithms on the Massively Parallel Processor (MPP) located at Goddard Space Flight Center, beginning in late 1985. One year later, the Working Group presented its report, which addressed the following: algorithms, programming languages, architecture, programming environments, the way theory relates, and performance measured. The findings point to a number of demonstrated computational techniques for which the MPP architecture is ideally suited. For example, besides executing much faster on the MPP than on conventional computers, systolic VLSI simulation (where distances are short), lattice simulation, neural network simulation, and image problems were found to be easier to program on the MPP's architecture than on a CYBER 205 or even a VAX. The report also makes technical recommendations covering all aspects of MPP use, and recommendations concerning the future of the MPP and machines based on similar architectures, expansion of the Working Group, and study of the role of future parallel processors for space station, EOS, and the Great Observatories era.

Magnetic transition temperatures follow crystallographic symmetry in Samarium under high-pressures and low-temperatures

DOE PAGES

Vohra, Yogesh K.; Tsoi, Georgiy M.; Johnson, Craig R.

2016-12-21

Magnetic ordering temperatures in rare earth metal samarium (Sm) have been studied using an ultrasensitive electrical transport measurement technique in a designer diamond anvil cell to high-pressure up to 47 GPa and low-temperature to 10 K. The two magnetic transitions at 106 K and 14 K in the α-Sm phase, attributed to antiferromagnetic ordering on hexagonal and cubic layers respectively, collapse in to one magnetic transition near 10 GPa when Sm assumes a double hexagonal close packed (dhcp) phase. On further increase in pressure above 34 GPa, the magnetic transitions split again as Sm adopts a hexagonal-hP3 structure indicating differentmore » magnetic transition temperatures for different crystallographic sites. A model for magnetic ordering for the hexagonal-hP3 phase in samarium has been proposed based on the experimental data. The magnetic transition temperatures closely follow the crystallographic symmetry during α-Sm → dhcp → fcc/dist.fcc → hP3 structure sequence at high-pressures and low-temperatures.« less

Magnetic transition temperatures follow crystallographic symmetry in Samarium under high-pressures and low-temperatures

DOE Office of Scientific and Technical Information (OSTI.GOV)

Vohra, Yogesh K.; Tsoi, Georgiy M.; Johnson, Craig R.

Magnetic ordering temperatures in rare earth metal samarium (Sm) have been studied using an ultrasensitive electrical transport measurement technique in a designer diamond anvil cell to high-pressure up to 47 GPa and low-temperature to 10 K. The two magnetic transitions at 106 K and 14 K in the α-Sm phase, attributed to antiferromagnetic ordering on hexagonal and cubic layers respectively, collapse in to one magnetic transition near 10 GPa when Sm assumes a double hexagonal close packed (dhcp) phase. On further increase in pressure above 34 GPa, the magnetic transitions split again as Sm adopts a hexagonal-hP3 structure indicating differentmore » magnetic transition temperatures for different crystallographic sites. A model for magnetic ordering for the hexagonal-hP3 phase in samarium has been proposed based on the experimental data. The magnetic transition temperatures closely follow the crystallographic symmetry during α-Sm → dhcp → fcc/dist.fcc → hP3 structure sequence at high-pressures and low-temperatures.« less

Magnetic transition temperatures follow crystallographic symmetry in samarium under high-pressures and low-temperatures

NASA Astrophysics Data System (ADS)

Johnson, Craig R.; Tsoi, Georgiy M.; Vohra, Yogesh K.

2017-02-01

Magnetic ordering temperatures in rare earth metal samarium (Sm) have been studied using an ultrasensitive electrical transport measurement technique in a designer diamond anvil cell to high-pressure up to 47 GPa and low-temperature to 10 K. The two magnetic transitions at 106 K and 14 K in the α-Sm phase, attributed to antiferromagnetic ordering on hexagonal and cubic layers respectively, collapse in to one magnetic transition near 10 GPa when Sm assumes a double hexagonal close packed (dhcp) phase. On further increase in pressure above 34 GPa, the magnetic transitions split again as Sm adopts a hexagonal-hP3 structure indicating different magnetic transition temperatures for different crystallographic sites. A model for magnetic ordering for the hexagonal-hP3 phase in samarium has been proposed based on the experimental data. The magnetic transition temperatures closely follow the crystallographic symmetry during α-Sm  →  dhcp  →  fcc/dist.fcc  →  hP3 structure sequence at high-pressures and low-temperatures.

Magnetic transition temperatures follow crystallographic symmetry in samarium under high-pressures and low-temperatures.

PubMed

Johnson, Craig R; Tsoi, Georgiy M; Vohra, Yogesh K

2017-02-15

Magnetic ordering temperatures in rare earth metal samarium (Sm) have been studied using an ultrasensitive electrical transport measurement technique in a designer diamond anvil cell to high-pressure up to 47 GPa and low-temperature to 10 K. The two magnetic transitions at 106 K and 14 K in the α-Sm phase, attributed to antiferromagnetic ordering on hexagonal and cubic layers respectively, collapse in to one magnetic transition near 10 GPa when Sm assumes a double hexagonal close packed (dhcp) phase. On further increase in pressure above 34 GPa, the magnetic transitions split again as Sm adopts a hexagonal-hP3 structure indicating different magnetic transition temperatures for different crystallographic sites. A model for magnetic ordering for the hexagonal-hP3 phase in samarium has been proposed based on the experimental data. The magnetic transition temperatures closely follow the crystallographic symmetry during α-Sm  →  dhcp  →  fcc/dist.fcc  →  hP3 structure sequence at high-pressures and low-temperatures.

Decentralized control algorithms of a group of vehicles in 2D space

NASA Astrophysics Data System (ADS)

Pshikhopov, V. K.; Medvedev, M. Y.; Fedorenko, R. V.; Gurenko, B. V.

2017-02-01

The problem of decentralized control of group of robots, described by kinematic and dynamic equations of motion in the plane, is considered. Group performs predetermined rectangular area passing at a fixed speed, keeping the line and a uniform distribution. The environment may contain a priori unknown moving or stationary obstacles. Decentralized control algorithms, based on the formation of repellers in the state space of robots, are proposed. These repellers form repulsive forces generated by dynamic subsystems that extend the state space of robots. These repulsive forces are dynamic functions of distances and velocities of robots in the area of operation of the group. The process of formation of repellers allows to take into account the dynamic properties of robots, such as the maximum speed and acceleration. The robots local control law formulas are derived based on positionally-trajectory control method, which allows to operate with non-linear models. Lyapunov function in the form of a quadratic function of the state variables is constructed to obtain a nonlinear closed-loop control system. Due to the fact that a closed system is decomposed into two independent subsystems Lyapunov function is also constructed as two independent functions. Numerical simulation of the motion of a group of five robots is presented. In this simulation obstacles are presented by the boundaries of working area and a movable object of a given radius, moving rectilinear and uniform. Obstacle speed is comparable to the speeds of the robots in a group. The advantage of the proposed method is ensuring the stability of the trajectories and consideration of the limitations on the speed and acceleration at the trajectory planning stage. Proposed approach can be used for more general robots' models, including robots in the three-dimensional environment.

Phasing via pure crystallographic least squares: an unexpected feature.

PubMed

Burla, Maria Cristina; Carrozzini, Benedetta; Cascarano, Giovanni Luca; Giacovazzo, Carmelo; Polidori, Giampiero

2018-03-01

Crystallographic least-squares techniques, the main tool for crystal structure refinement of small and medium-size molecules, are for the first time used for ab initio phasing. It is shown that the chief obstacle to such use, the least-squares severe convergence limits, may be overcome by a multi-solution procedure able to progressively recognize and discard model atoms in false positions and to include in the current model new atoms sufficiently close to correct positions. The applications show that the least-squares procedure is able to solve many small structures without the use of important ancillary tools: e.g. no electron-density map is calculated as a support for the least-squares procedure.

Space station group activities habitability module study

NASA Technical Reports Server (NTRS)

Nixon, David

1986-01-01

This study explores and analyzes architectural design approaches for the interior of the Space Station Habitability Module (originally defined as Habitability Module 1 in Space Station Reference Configuration Decription, JSC-19989, August 1984). In the Research Phase, architectural program and habitability design guidelines are specified. In the Schematic Design Phase, a range of alternative concepts is described and illustrated with drawings, scale-model photographs and design analysis evaluations. Recommendations are presented on the internal architectural, configuration of the Space Station Habitability Module for such functions as the wardroom, galley, exercise facility, library and station control work station. The models show full design configurations for on-orbit performance.

Space-Group Symmetries Generate Chaotic Fluid Advection in Crystalline Granular Media

NASA Astrophysics Data System (ADS)

Turuban, R.; Lester, D. R.; Le Borgne, T.; Méheust, Y.

2018-01-01

The classical connection between symmetry breaking and the onset of chaos in dynamical systems harks back to the seminal theory of Noether [Transp. Theory Statist. Phys. 1, 186 (1918), 10.1080/00411457108231446]. We study the Lagrangian kinematics of steady 3D Stokes flow through simple cubic and body-centered cubic (bcc) crystalline lattices of close-packed spheres, and uncover an important exception. While breaking of point-group symmetries is a necessary condition for chaotic mixing in both lattices, a further space-group (glide) symmetry of the bcc lattice generates a transition from globally regular to globally chaotic dynamics. This finding provides new insights into chaotic mixing in porous media and has significant implications for understanding the impact of symmetries upon generic dynamical systems.

Redshift-space distortions of group and galaxy correlations in the Updated Zwicky Catalog

NASA Astrophysics Data System (ADS)

Padilla, N. D.; Merchán, M.; García Lambas, D.; Maia, M. G.

We calculate two-point correlation functions of galaxies and groups of galaxies selected in three dimensions from the Updated Zwicky Galaxy Catalog - (UZC). The redshift space distortion of the correlation function ξ(σ,π) in the directions parallel and perpendicular to the line of sight, induced by pairwise group peculiar velocities is evaluated. Two methods are used to characterize the pairwise velocity field. The first method consists in fitting the observed ξ(σ,π) with a distorted model with an exponential pairwise velocity distribution, in fixed σ bins. The second method compares the contours of constant predicted correlation function of this model with the data. The results are consistent with a one-dimensional pairwise rms velocity dispersion of groups 1/2=250 ± 110 km/s. We find that UZC galaxy pairwise velocity dispersion is 1/2 = 460 ± 35 km/s. Such findings point towards a smoothly varying peculiar velocity field from galaxies to systems of galaxies, a expected in a hierarchical scenario of structure formation. We estimate the real-space correlation function in the power-law approximation ξ(r)=(r/r0)γ for groups and galaxies in UZC. We obtain the correlation length, r0, from the projected correlation function W(σ)=∫- ∞∞ξ(σ,π)dπ= 2 ∫0∞ ξ(σ,π) dπ using the values of γ derived from the correlation function in projected separations ω(σ). The best fitting parameters are γ=-1.89 ± 0.17 and r0=9.7 ± 4.5 Mpc h-1 for groups, and γ=-2.00 ± 0.03, r0=5.29 ± 0.21 Mpc h-1 for galaxies. We carried out an estimate of the parameter β= Ω0.6/b for groups and galaxies using the linear approximation regime relating the real and the redshift-space correlation functions. We find βgalaxies=0.51 ± 0.15 for galaxies, in agreement with previous works, while for groups we obtain a noisy estimate β < 1.5. We have tested our methods on mock UZC catalogs taken from N-body simulations. The results of these tests show that the

Implementation of small group discussion as a teaching method in earth and space science subject

NASA Astrophysics Data System (ADS)

Aryani, N. P.; Supriyadi

2018-03-01

In Physics Department Universitas Negeri Semarang, Earth and Space Science subject is included in the curriculum of the third year of physics education students. There are various models of teaching earth and space science subject such as textbook method, lecturer, demonstrations, study tours, problem-solving method, etc. Lectures method is the most commonly used of teaching earth and space science subject. The disadvantage of this method is the lack of two ways interaction between lecturers and students. This research used small group discussion as a teaching method in Earth and Space science. The purpose of this study is to identify the conditions under which an efficient discussion may be initiated and maintained while students are investigating properties of earth and space science subjects. The results of this research show that there is an increase in student’s understanding of earth and space science subject proven through the evaluation results. In addition, during the learning process, student’s activeness also increase.

Crystallographic orientation of epitaxial BaTiO3 films: The role of thermal-expansion mismatch with the substrate

NASA Astrophysics Data System (ADS)

Srikant, V.; Tarsa, E. J.; Clarke, D. R.; Speck, J. S.

1995-02-01

Expitaxial ferroelectric BaTiO3 thin films have been grown on (001) MgO and MgO-buffered (001) GaAs substrates by pulsed laser deposition to explore the effect of substrate lattice parameter. X-ray-diffraction studies showed that the BaTiO3 films on both MgO single-crystal substrates and MgO-buffered (001) GaAs substrates have a cube-on-cube epitaxy; however, for the BaTiO3 films grown on MgO the spacing of the planes parallel to the substrate was close to the c-axis dimension of the unconstrained tetragonal phase, whereas the BaTiO3 films on MgO/GaAs exhibited a spacing closer to the a-axis dimension of the unconstrained tetragonal phase. The cube-on-cube epitaxy was maintained through the heterostructures even when thin epitaxial intermediate buffer layers of SrTiO3 and La(0.5)Sr(0.5)CoO3 were used. The intermediate layers had no effect on the position of the BaTiO3 peak in theta - 2 theta scans. Together, these observations indicate that, for the materials combinations studied, it is the thermal-expansion mismatch between the film and the underlying substrate that determines the crystallographic orientation of the BaTiO3 film. Preliminary measurements indicate that the BaTiO3 films are 'weakly' ferroelectric.

Discovery of novel inhibitors for DHODH via virtual screening and X-ray crystallographic structures

DOE Office of Scientific and Technical Information (OSTI.GOV)

McLean, Larry R.; Zhang, Ying; Degnen, William

2010-10-28

Amino-benzoic acid derivatives 1-4 were found to be inhibitors for DHODH by virtual screening, biochemical, and X-ray crystallographic studies. X-ray structures showed that 1 and 2 bind to DHODH as predicted by virtual screening, but 3 and 4 were found to be structurally different from the corresponding compounds initially identified by virtual screening.

Effects of group-size-floor space allowance during the nursery phase of production on growth, physiology, and hematology in replacement gilts.

PubMed

Callahan, S R; Cross, A J; DeDecker, A E; Lindemann, M D; Estienne, M J

2017-01-01

The objective was to determine effects of nursery group-size-floor space allowance on growth, physiology, and hematology of replacement gilts. A 3 × 3 factorial arrangement of treatments was used wherein gilts classified as large, medium, or small ( = 2537; BW = 5.6 ± 0.6 kg) from 13 groups of weaned pigs were placed in pens of 14, 11, or 8 pigs resulting in floor space allowances of 0.15, 0.19, or 0.27 m/pig, respectively. Pigs were weighed on d 0 (weaning) and d 46 (exit from nursery). The ADG was affected by group-size-floor space allowance × pig size ( = 0.04). Large- and medium-size gilts allowed the most floor space had greater ( < 0.05) ADG than similar size gilts allowed the least floor space but for small size gilts there was no effect ( > 0.05) of group size-floor space allowance. Mortality in the nursery was not affected ( > 0.05) by treatment, size, or treatment × size and overall was approximately 2.1%. Complete blood counts and blood chemistry analyses were performed on samples collected at d 6 and 43 from a subsample of gilts ( = 18/group-size-floor space allowance) within a single group. The concentration ( < 0.01) and percentage ( = 0.03) of reticulocytes was the least and red blood cell distribution width the greatest ( < 0.01) in gilts allowed 0.15 m floor space (effects of treatment). Blood calcium was affected by treatment ( = 0.02) and concentrations for gilts allowed the greatest and intermediate amounts of floor space were greater ( < 0.05) than for gilts allowed the least floor space. Serum concentrations of cortisol were not affected by treatment × day ( = 0.27). Cortisol concentrations increased from d 6 to d 43 in all groups and were affected by day ( < 0.01) but not treatment ( = 0.53). Greater space allowance achieved by placing fewer pigs per pen in the nursery affected blood parameters and resulted in large- and medium-size replacement gilts displaying increased ADG. Further study will determine if these effects influence

A simple assay to study social behavior in Drosophila: measurement of social space within a group

PubMed Central

Simon, Anne F.; Chou, Man-Ting; Salazar, Evelyn D.; Nicholson, Terriann; Saini, Navdeep; Metchev, Stanimir; Krantz, David E.

2011-01-01

We have established a new simple behavioral paradigm in Drosophila melanogaster to determine how genes and the environment influence the behavior of flies within a social group. Specifically, we measure social space as the distance between two flies. The majority of Canton-s flies, regardless of their gender, are within two-body lengths from each other. Their social experience affects this behavior, with social isolation reducing and mating enhancing social space respectively, in both males and females. Unlike several other social behaviors in the fly, including the formation of social groups themselves (a well described behavior - Bartelt et al., 1985, De Gee et al., 2008, Lof et al., 2008, Lof et al., 2009), social space does not require the perception of the previously identified aggregation pheromone cis-Vaccenyl Acetate (Bartelt et al., 1985). Conversely, performance of the assay in darkness or mutations in the eye pigmentation gene white increased social space. Our results establish a new assay for the genetic dissection of a fundamental mode of social interaction. PMID:22010812

Spectral functions with the density matrix renormalization group: Krylov-space approach for correction vectors

DOE Office of Scientific and Technical Information (OSTI.GOV)

None, None

Frequency-dependent correlations, such as the spectral function and the dynamical structure factor, help illustrate condensed matter experiments. Within the density matrix renormalization group (DMRG) framework, an accurate method for calculating spectral functions directly in frequency is the correction-vector method. The correction vector can be computed by solving a linear equation or by minimizing a functional. Our paper proposes an alternative to calculate the correction vector: to use the Krylov-space approach. This paper also studies the accuracy and performance of the Krylov-space approach, when applied to the Heisenberg, the t-J, and the Hubbard models. The cases we studied indicate that themore » Krylov-space approach can be more accurate and efficient than the conjugate gradient, and that the error of the former integrates best when a Krylov-space decomposition is also used for ground state DMRG.« less

Spectral functions with the density matrix renormalization group: Krylov-space approach for correction vectors

DOE PAGES

None, None

2016-11-21

Frequency-dependent correlations, such as the spectral function and the dynamical structure factor, help illustrate condensed matter experiments. Within the density matrix renormalization group (DMRG) framework, an accurate method for calculating spectral functions directly in frequency is the correction-vector method. The correction vector can be computed by solving a linear equation or by minimizing a functional. Our paper proposes an alternative to calculate the correction vector: to use the Krylov-space approach. This paper also studies the accuracy and performance of the Krylov-space approach, when applied to the Heisenberg, the t-J, and the Hubbard models. The cases we studied indicate that themore » Krylov-space approach can be more accurate and efficient than the conjugate gradient, and that the error of the former integrates best when a Krylov-space decomposition is also used for ground state DMRG.« less

Working group report on advanced high-voltage high-power and energy-storage space systems

NASA Technical Reports Server (NTRS)

Cohen, H. A.; Cooke, D. L.; Evans, R. W.; Hastings, D.; Jongeward, G.; Laframboise, J. G.; Mahaffey, D.; Mcintyre, B.; Pfizer, K. A.; Purvis, C.

1986-01-01

Space systems in the future will probably include high-voltage, high-power energy-storage and -production systems. Two such technologies are high-voltage ac and dc systems and high-power electrodynamic tethers. The working group identified several plasma interaction phenomena that will occur in the operation of these power systems. The working group felt that building an understanding of these critical interaction issues meant that several gaps in our knowledge had to be filled, and that certain aspects of dc power systems have become fairly well understood. Examples of these current collection are in quiescent plasmas and snap over effects. However, high-voltage dc and almost all ac phenomena are, at best, inadequately understood. In addition, there is major uncertainty in the knowledge of coupling between plasmas and large scale current flows in space plasmas. These gaps in the knowledge are addressed.

Expression, purification and preliminary X-ray diffraction studies of the transcriptional factor PyrR from Bacillus halodurans

DOE Office of Scientific and Technical Information (OSTI.GOV)

Arreola, Rodrigo; Vega-Miranda, Anita; Gómez-Puyou, Armando

The gene-regulation factor PyrR from B. halodurans has been crystallized in two crystal forms. Preliminary crystallographic analysis showed that the protein forms tetramers in both space groups. The PyrR transcriptional regulator is widely distributed in bacteria. This RNA-binding protein is involved in the control of genes involved in pyrimidine biosynthesis, in which uridyl and guanyl nucleotides function as effectors. Here, the crystallization and preliminary X-ray diffraction analysis of two crystal forms of Bacillus halodurans PyrR are reported. One of the forms belongs to the monoclinic space group P2{sub 1} with unit-cell parameters a = 59.7, b = 87.4, c =more » 72.1 Å, β = 104.4°, while the other form belongs to the orthorhombic space group P22{sub 1}2{sub 1} with unit-cell parameters a = 72.7, b = 95.9, c = 177.1 Å. Preliminary X-ray diffraction data analysis and molecular-replacement solution revealed the presence of four and six monomers per asymmetric unit; a crystallographic tetramer is formed in both forms.« less

Busting out of crystallography's Sisyphean prison: from pencil and paper to structure solving at the press of a button: past, present and future of crystallographic software development, maintenance and distribution.

PubMed

Cranswick, Lachlan Michael David

2008-01-01

The history of crystallographic computing and use of crystallographic software is one which traces the escape from the drudgery of manual human calculations to a world where the user delegates most of the travail to electronic computers. In practice, this involves practising crystallographers communicating their thoughts to the crystallographic program authors, in the hope that new procedures will be implemented within their software. Against this background, the development of small-molecule single-crystal and powder diffraction software is traced. Starting with the analogue machines and the use of Hollerith tabulators of the late 1930's, it is shown that computing developments have been science led, with new technologies being harnessed to solve pressing crystallographic problems. The development of software is also traced, with a final caution that few of the computations now performed daily are really understood by the program users. Unless a sufficient body of people continues to dismantle and re-build programs, the knowledge encoded in the old programs will become as inaccessible as the knowledge of how to build the Great Pyramid at Giza.

Distributed interactive communication in simulated space-dwelling groups.

PubMed

Brady, Joseph V; Hienz, Robert D; Hursh, Steven R; Ragusa, Leonard C; Rouse, Charles O; Gasior, Eric D

2004-03-01

This report describes the development and preliminary application of an experimental test bed for modeling human behavior in the context of a computer generated environment to analyze the effects of variations in communication modalities, incentives and stressful conditions. In addition to detailing the methodological development of a simulated task environment that provides for electronic monitoring and recording of individual and group behavior, the initial substantive findings from an experimental analysis of distributed interactive communication in simulated space dwelling groups are described. Crews of three members each (male and female) participated in simulated "planetary missions" based upon a synthetic scenario task that required identification, collection, and analysis of geologic specimens with a range of grade values. The results of these preliminary studies showed clearly that cooperative and productive interactions were maintained between individually isolated and distributed individuals communicating and problem-solving effectively in a computer-generated "planetary" environment over extended time intervals without benefit of one another's physical presence. Studies on communication channel constraints confirmed the functional interchangeability between available modalities with the highest degree of interchangeability occurring between Audio and Text modes of communication. The effects of task-related incentives were determined by the conditions under which they were available with Positive Incentives effectively attenuating decrements in performance under stressful time pressure. c2003 Elsevier Ltd. All rights reserved.

The space shuttle payload planning working groups. Volume 8: Earth and ocean physics

NASA Technical Reports Server (NTRS)

1973-01-01

The findings and recommendations of the Earth and Ocean Physics working group of the space shuttle payload planning activity are presented. The requirements for the space shuttle mission are defined as: (1) precision measurement for earth and ocean physics experiments, (2) development and demonstration of new and improved sensors and analytical techniques, (3) acquisition of surface truth data for evaluation of new measurement techniques, (4) conduct of critical experiments to validate geophysical phenomena and instrumental results, and (5) development and validation of analytical/experimental models for global ocean dynamics and solid earth dynamics/earthquake prediction. Tables of data are presented to show the flight schedule estimated costs, and the mission model.

Transuranic Hybrid Materials: Crystallographic and Computational Metrics of Supramolecular Assembly

DOE Office of Scientific and Technical Information (OSTI.GOV)

Surbella, Robert G.; Ducati, Lucas C.; Pellegrini, Kristi L.

A family of twelve supramolecular [AnO2Cl4]2- (An = U, Np, Pu) containing compounds assembled via hydrogen and halogen bonds donated by substituted 4-X-pyridinium cations (X = H, Cl, Br, I) is reported. These materials were prepared from a room-temperature synthesis wherein crystallization of unhydrolyzed and valence pure [An(VI)O2Cl4]2- (An = U, Np, Pu) tectons are the norm. We present a hierarchy of assembly criteria based on crystallographic observations, and subsequently quantify the strengths of the non-covalent interactions using Kohn-Sham density functional calculations. We provide, for the first time, a detailed description of the electrostatic potentials (ESPs) of the actinyl tetrahalidemore » dianions and reconcile crystallographically observed structural motifs and non-covalent interaction (NCI) acceptor-donor pairings. Our findings indicate that the average electrostatic potential across the halogen ligands (the acceptors) changes by only ~2 kJ mol-1 across the AnO22+ series, indicating the magnitude of the potential is independent of the metal center. The role of the cation is therefore critical in directing structural motifs and dictating the resulting hydrogen and halogen bond strengths, the former being stronger due to the positive charge centralized on the pyridyl nitrogen N-H+. Subsequent analyses using the Quantum theory of atoms in molecules (QTAIM) and natural bond orbital (NBO) approaches support this conclusion and highlight the structure directing role of the cations. Whereas one can infer that the 2 Columbic attraction is the driver for assembly, the contribution of the non-covalent interaction is to direct the molecular-level arrangement (or disposition) of the tectons.« less

Ocean acidification reduces the crystallographic control in juvenile mussel shells.

PubMed

Fitzer, Susan C; Cusack, Maggie; Phoenix, Vernon R; Kamenos, Nicholas A

2014-10-01

Global climate change threatens the oceans as anthropogenic carbon dioxide causes ocean acidification and reduced carbonate saturation. Future projections indicate under saturation of aragonite, and potentially calcite, in the oceans by 2100. Calcifying organisms are those most at risk from such ocean acidification, as carbonate is vital in the biomineralisation of their calcium carbonate protective shells. This study highlights the importance of multi-generational studies to investigate how marine organisms can potentially adapt to future projected global climate change. Mytilus edulis is an economically important marine calcifier vulnerable to decreasing carbonate saturation as their shells comprise two calcium carbonate polymorphs: aragonite and calcite. M. edulis specimens were cultured under current and projected pCO2 (380, 550, 750 and 1000μatm), following 6months of experimental culture, adults produced second generation juvenile mussels. Juvenile mussel shells were examined for structural and crystallographic orientation of aragonite and calcite. At 1000μatm pCO2, juvenile mussels spawned and grown under this high pCO2 do not produce aragonite which is more vulnerable to carbonate under-saturation than calcite. Calcite and aragonite were produced at 380, 550 and 750μatm pCO2. Electron back scatter diffraction analyses reveal less constraint in crystallographic orientation with increased pCO2. Shell formation is maintained, although the nacre crystals appear corroded and crystals are not so closely layered together. The differences in ultrastructure and crystallography in shells formed by juveniles spawned from adults in high pCO2 conditions may prove instrumental in their ability to survive ocean acidification. Copyright © 2014 Elsevier Inc. All rights reserved.

Planning and managing future space facility projects. [management by objectives and group dynamics

NASA Technical Reports Server (NTRS)

Sieber, J. E.; Wilhelm, J. A.; Tanner, T. A.; Helmreich, R. L.; Burgenbauch, S. F.

1979-01-01

To learn how ground-based personnel of a space project plan and organize their work and how such planning and organizing relate to work outcomes, longitudinal study of the management and execution of the Space Lab Mission Development Test 3 (SMD 3) was performed at NASA Ames Research Center. A view of the problems likely to arise in organizations and some methods of coping with these problems are presented as well as the conclusions and recommendations that pertain strictly to SMD 3 management. Emphasis is placed on the broader context of future space facility projects and additional problems that may be anticipated. A model of management that may be used to facilitate problem solving and communication - management by objectives (MBO) is presented. Some problems of communication and emotion management that MBO does not address directly are considered. Models for promoting mature, constructive and satisfying emotional relationships among group members are discussed.

CIF2Cell: Generating geometries for electronic structure programs

NASA Astrophysics Data System (ADS)

Björkman, Torbjörn

2011-05-01

The CIF2Cell program generates the geometrical setup for a number of electronic structure programs based on the crystallographic information in a Crystallographic Information Framework (CIF) file. The program will retrieve the space group number, Wyckoff positions and crystallographic parameters, make a sensible choice for Bravais lattice vectors (primitive or principal cell) and generate all atomic positions. Supercells can be generated and alloys are handled gracefully. The code currently has output interfaces to the electronic structure programs ABINIT, CASTEP, CPMD, Crystal, Elk, Exciting, EMTO, Fleur, RSPt, Siesta and VASP. Program summaryProgram title: CIF2Cell Catalogue identifier: AEIM_v1_0 Program summary URL:http://cpc.cs.qub.ac.uk/summaries/AEIM_v1_0.html Program obtainable from: CPC Program Library, Queen's University, Belfast, N. Ireland Licensing provisions: GNU GPL version 3 No. of lines in distributed program, including test data, etc.: 12 691 No. of bytes in distributed program, including test data, etc.: 74 933 Distribution format: tar.gz Programming language: Python (versions 2.4-2.7) Computer: Any computer that can run Python (versions 2.4-2.7) Operating system: Any operating system that can run Python (versions 2.4-2.7) Classification: 7.3, 7.8, 8 External routines: PyCIFRW [1] Nature of problem: Generate the geometrical setup of a crystallographic cell for a variety of electronic structure programs from data contained in a CIF file. Solution method: The CIF file is parsed using routines contained in the library PyCIFRW [1], and crystallographic as well as bibliographic information is extracted. The program then generates the principal cell from symmetry information, crystal parameters, space group number and Wyckoff sites. Reduction to a primitive cell is then performed, and the resulting cell is output to suitably named files along with documentation of the information source generated from any bibliographic information contained in the CIF

Crystallographic evidence for noncoplanar catalytic aspartic acids in plasmepsin II resides in the Protein Data Bank.

PubMed

Robbins, Arthur H; Dunn, Ben M; Agbandje-McKenna, Mavis; McKenna, Robert

2009-03-01

The carboxylate atoms of the two catalytic aspartic acid residues in aspartic proteases are nearly coplanar and in the uncomplexed form share an in-plane nucleophilic water molecule that is central to the mechanism of these enzymes. This note reports that while reviewing the electron-density maps derived from the deposited data for uncomplexed plasmepsin II from Plasmodium falciparum [Asojo et al. (2003), J. Mol. Biol. 327, 173-181; PDB code 1lf4], it was discovered that the aspartic acid residues in this structure should in fact be distinctly noncoplanar. The crystallographic model from the deposited coordinates has been re-refined against the 1.9 A resolution published diffraction data to an R(cryst) of 21.2% and an R(free) of 22.2%. The catalytic water molecule is present, but the plane of the carboxylate group of Asp214 is rotated by 66 degrees from its original position.

On the representation theory of the Bondi-Metzner-Sachs group and its variants in three space-time dimensions

NASA Astrophysics Data System (ADS)

Melas, Evangelos

2017-07-01

The original Bondi-Metzner-Sachs (BMS) group B is the common asymptotic symmetry group of all asymptotically flat Lorentzian radiating 4-dim space-times. As such, B is the best candidate for the universal symmetry group of General Relativity (G.R.). In 1973, with this motivation, McCarthy classified all relativistic B-invariant systems in terms of strongly continuous irreducible unitary representations (IRS) of B. Here we introduce the analogue B(2, 1) of the BMS group B in 3 space-time dimensions. B(2, 1) itself admits thirty-four analogues both real in all signatures and in complex space-times. In order to find the IRS of both B(2, 1) and its analogues, we need to extend Wigner-Mackey's theory of induced representations. The necessary extension is described and is reduced to the solution of three problems. These problems are solved in the case where B(2, 1) and its analogues are equipped with the Hilbert topology. The extended theory is necessary in order to construct the IRS of both B and its analogues in any number d of space-time dimensions, d ≥3 , and also in order to construct the IRS of their supersymmetric counterparts. We use the extended theory to obtain the necessary data in order to construct the IRS of B(2, 1). The main results of the representation theory are as follows: The IRS are induced from "little groups" which are compact. The finite "little groups" are cyclic groups of even order. The inducing construction is exhaustive notwithstanding the fact that B(2, 1) is not locally compact in the employed Hilbert topology.

Crystallization and preliminary X-ray crystallographic analysis of the cysteine protease inhibitor clitocypin

DOE Office of Scientific and Technical Information (OSTI.GOV)

Galeša, Katja; Brzin, Jože; Sabotič, Jerica

2006-01-01

Clitocypin is a cysteine protease inhibitor from the mushroom Clitocybe nebularis. The protein has been purified from natural sources and crystallized in a variety of non-isomorphous forms belonging to monoclinic and triclinic space groups. Clitocypin is a cysteine protease inhibitor from the mushroom Clitocybe nebularis. The protein has been purified from natural sources and crystallized in a variety of non-isomorphous forms belonging to monoclinic and triclinic space groups. A diffraction data set to 1.55 Å resolution was obtained from a crystal belonging to space group P2, with unit-cell parameters a = 38.326, b = 33.597, c = 55.568 Å, βmore » = 104°. An inability to achieve isomorphism forced the use of MAD and SAD phasing methods. Phasing is in progress.« less

Group Analysis in MNE-Python of Evoked Responses from a Tactile Stimulation Paradigm: A Pipeline for Reproducibility at Every Step of Processing, Going from Individual Sensor Space Representations to an across-Group Source Space Representation

PubMed Central

Andersen, Lau M.

2018-01-01

An important aim of an analysis pipeline for magnetoencephalographic data is that it allows for the researcher spending maximal effort on making the statistical comparisons that will answer the questions of the researcher, while in turn spending minimal effort on the intricacies and machinery of the pipeline. I here present a set of functions and scripts that allow for setting up a clear, reproducible structure for separating raw and processed data into folders and files such that minimal effort can be spend on: (1) double-checking that the right input goes into the right functions; (2) making sure that output and intermediate steps can be accessed meaningfully; (3) applying operations efficiently across groups of subjects; (4) re-processing data if changes to any intermediate step are desirable. Applying the scripts requires only general knowledge about the Python language. The data analyses are neural responses to tactile stimulations of the right index finger in a group of 20 healthy participants acquired from an Elekta Neuromag System. Two analyses are presented: going from individual sensor space representations to, respectively, an across-group sensor space representation and an across-group source space representation. The processing steps covered for the first analysis are filtering the raw data, finding events of interest in the data, epoching data, finding and removing independent components related to eye blinks and heart beats, calculating participants' individual evoked responses by averaging over epoched data and calculating a grand average sensor space representation over participants. The second analysis starts from the participants' individual evoked responses and covers: estimating noise covariance, creating a forward model, creating an inverse operator, estimating distributed source activity on the cortical surface using a minimum norm procedure, morphing those estimates onto a common cortical template and calculating the patterns of activity

Group Analysis in MNE-Python of Evoked Responses from a Tactile Stimulation Paradigm: A Pipeline for Reproducibility at Every Step of Processing, Going from Individual Sensor Space Representations to an across-Group Source Space Representation.

PubMed

Andersen, Lau M

2018-01-01

An important aim of an analysis pipeline for magnetoencephalographic data is that it allows for the researcher spending maximal effort on making the statistical comparisons that will answer the questions of the researcher, while in turn spending minimal effort on the intricacies and machinery of the pipeline. I here present a set of functions and scripts that allow for setting up a clear, reproducible structure for separating raw and processed data into folders and files such that minimal effort can be spend on: (1) double-checking that the right input goes into the right functions; (2) making sure that output and intermediate steps can be accessed meaningfully; (3) applying operations efficiently across groups of subjects; (4) re-processing data if changes to any intermediate step are desirable. Applying the scripts requires only general knowledge about the Python language. The data analyses are neural responses to tactile stimulations of the right index finger in a group of 20 healthy participants acquired from an Elekta Neuromag System. Two analyses are presented: going from individual sensor space representations to, respectively, an across-group sensor space representation and an across-group source space representation. The processing steps covered for the first analysis are filtering the raw data, finding events of interest in the data, epoching data, finding and removing independent components related to eye blinks and heart beats, calculating participants' individual evoked responses by averaging over epoched data and calculating a grand average sensor space representation over participants. The second analysis starts from the participants' individual evoked responses and covers: estimating noise covariance, creating a forward model, creating an inverse operator, estimating distributed source activity on the cortical surface using a minimum norm procedure, morphing those estimates onto a common cortical template and calculating the patterns of activity

Urinary calculi: microbiological and crystallographic studies.

PubMed

Rosenstein, I J

1986-01-01

Although referred to as "urinary calculus disease", the formation of stone in the urinary tract is not caused by a single etiological agent. As such, diverse clinical investigations to diagnose the cause of stone formation must be carried out and the course of management after diagnosis must inevitably be different in each case. This review will cover all aspects of calculus formation, but will give particular attention to calculi caused by infection of the urinary tract with urease-producing bacteria. This is a recurrent, potentially life-threatening disease which has led clinicians to refer to the condition as "stone cancer". Because the etiology of infection stones is so different from stones caused by metabolic disorders, the two disease patterns should be considered separately, a fact often overlooked in epidemiological studies of stone formation. The importance of analysis of calculi as an aid to management is thus emphasized; identification of stone type will help to indicate appropriate therapy. A review of methods of analysis will be covered, particularly crystallographic analysis. Inhibition of bacterial urease as a means of management of infection stones will be discussed together with problems encountered and brighter hopes for the future.

Definition of spacecraft standard interfaces by the NASA Space Assembly and Servicing Working Group (SASWG)

NASA Technical Reports Server (NTRS)

Radtke, Robert; Woolley, Charles; Arnold, Lana

1993-01-01

The purpose of the NASA Space Assembly and Servicing Working Group (SASWG) is to study enabling technologies for on-orbit spacecraft maintenance and servicing. One key technology required for effective space logistics activity is the development of standard spacecraft interfaces, including the 'Basic Set' defined by NASA, the U.S. Space Command, and industry panelists to be the following: (1) navigation aids; (2) grasping, berthing, and docking; and (3) utility connections for power, data, and fluids. Draft standards have been prepared and referred to professional standards organizations, including the AIAA, EIA, and SAE space standards committee. The objective of the SASWG is to support these committees with the technical expertise required to prepare standards, guidelines, and recommended practices which will be accepted by the ANSI and international standards organizations, including the ISO, IEC, and PASC.

Five-parameter crystallographic characteristics of the interfaces formed during ferrite to austenite transformation in a duplex stainless steel

NASA Astrophysics Data System (ADS)

Haghdadi, N.; Cizek, P.; Hodgson, P. D.; Tari, V.; Rohrer, G. S.; Beladi, H.

2018-05-01

The crystallography of interfaces in a duplex stainless steel having an equiaxed microstructure produced through the ferrite to austenite diffusive phase transformation has been studied. The five-parameter interface character distribution revealed a high anisotropy in habit planes for the austenite-ferrite and austenite-austenite interfaces for different lattice misorientations. The austenite and ferrite habit planes largely terminated on (1 1 1) and (1 1 0) planes, respectively, for the austenite-ferrite interfaces associated with Kurdjumov-Sachs (K-S) and Nishiyama-Wasserman (N-W) orientation relationships. This was mostly attributed to the crystallographic preference associated with the phase transformation. For the austenite-ferrite interfaces with orientation relationships which are neither K-S nor N-W, both austenite and ferrite habit planes had (1 1 1) orientations. Σ3 twin boundaries comprised the majority of austenite-austenite interfaces, mostly showing a pure twist character and terminating on (1 1 1) planes due to the minimum energy configuration. The second highest populated austenite-austenite boundary was Σ9, which tended to have grain boundary planes in the tilt zone due to the geometrical constraints. Furthermore, the intervariant crystallographic plane distribution associated with the K-S orientation relationship displayed a general tendency for the austenite habit planes to terminate with the (1 1 1) orientation, mainly due to the crystallographic preference associated with the phase transformation.

Structures of endothiapepsin-fragment complexes from crystallographic fragment screening using a novel, diverse and affordable 96-compound fragment library.

PubMed

Huschmann, Franziska U; Linnik, Janina; Sparta, Karine; Ühlein, Monika; Wang, Xiaojie; Metz, Alexander; Schiebel, Johannes; Heine, Andreas; Klebe, Gerhard; Weiss, Manfred S; Mueller, Uwe

2016-05-01

Crystallographic screening of the binding of small organic compounds (termed fragments) to proteins is increasingly important for medicinal chemistry-oriented drug discovery. To enable such experiments in a widespread manner, an affordable 96-compound library has been assembled for fragment screening in both academia and industry. The library is selected from already existing protein-ligand structures and is characterized by a broad ligand diversity, including buffer ingredients, carbohydrates, nucleotides, amino acids, peptide-like fragments and various drug-like organic compounds. When applied to the model protease endothiapepsin in a crystallographic screening experiment, a hit rate of nearly 10% was obtained. In comparison to other fragment libraries and considering that no pre-screening was performed, this hit rate is remarkably high. This demonstrates the general suitability of the selected compounds for an initial fragment-screening campaign. The library composition, experimental considerations and time requirements for a complete crystallographic fragment-screening campaign are discussed as well as the nine fully refined obtained endothiapepsin-fragment structures. While most of the fragments bind close to the catalytic centre of endothiapepsin in poses that have been observed previously, two fragments address new sites on the protein surface. ITC measurements show that the fragments bind to endothiapepsin with millimolar affinity.

Structures of endothiapepsin–fragment complexes from crystallographic fragment screening using a novel, diverse and affordable 96-compound fragment library

PubMed Central

Huschmann, Franziska U.; Linnik, Janina; Sparta, Karine; Ühlein, Monika; Wang, Xiaojie; Metz, Alexander; Schiebel, Johannes; Heine, Andreas; Klebe, Gerhard; Weiss, Manfred S.; Mueller, Uwe

2016-01-01

Crystallographic screening of the binding of small organic compounds (termed fragments) to proteins is increasingly important for medicinal chemistry-oriented drug discovery. To enable such experiments in a widespread manner, an affordable 96-compound library has been assembled for fragment screening in both academia and industry. The library is selected from already existing protein–ligand structures and is characterized by a broad ligand diversity, including buffer ingredients, carbohydrates, nucleotides, amino acids, peptide-like fragments and various drug-like organic compounds. When applied to the model protease endothiapepsin in a crystallographic screening experiment, a hit rate of nearly 10% was obtained. In comparison to other fragment libraries and considering that no pre-screening was performed, this hit rate is remarkably high. This demonstrates the general suitability of the selected compounds for an initial fragment-screening campaign. The library composition, experimental considerations and time requirements for a complete crystallographic fragment-screening campaign are discussed as well as the nine fully refined obtained endothiapepsin–fragment structures. While most of the fragments bind close to the catalytic centre of endothiapepsin in poses that have been observed previously, two fragments address new sites on the protein surface. ITC measurements show that the fragments bind to endothiapepsin with millimolar affinity. PMID:27139825

Functional gene groups are concentrated within chromosomes, among chromosomes and in the nuclear space of the human genome.

PubMed

Thévenin, Annelyse; Ein-Dor, Liat; Ozery-Flato, Michal; Shamir, Ron

2014-09-01

Genomes undergo changes in organization as a result of gene duplications, chromosomal rearrangements and local mutations, among other mechanisms. In contrast to prokaryotes, in which genes of a common function are often organized in operons and reside contiguously along the genome, most eukaryotes show much weaker clustering of genes by function, except for few concrete functional groups. We set out to check systematically if there is a relation between gene function and gene organization in the human genome. We test this question for three types of functional groups: pairs of interacting proteins, complexes and pathways. We find a significant concentration of functional groups both in terms of their distance within the same chromosome and in terms of their dispersal over several chromosomes. Moreover, using Hi-C contact map of the tendency of chromosomal segments to appear close in the 3D space of the nucleus, we show that members of the same functional group that reside on distinct chromosomes tend to co-localize in space. The result holds for all three types of functional groups that we tested. Hence, the human genome shows substantial concentration of functional groups within chromosomes and across chromosomes in space. © The Author(s) 2014. Published by Oxford University Press on behalf of Nucleic Acids Research.

The role of crystallographic texture in achieving low friction zinc oxide nanolaminate films

NASA Astrophysics Data System (ADS)

Mojekwu, Nneoma

Metal oxide nanolaminate films are potential high temperature solid lubricants due to their ability to exhibit significant plasticity when grain size is reduced to the nanometer scale, and defective growth structure is achieved by condensation of oxygen vacancies to form intrinsic stacking faults. This is in contrast to conventional microcrystalline and single crystal oxides that exhibit brittle fracture during loading in a sliding contact. This study emphasizes the additional effect of growth orientation, in particular crystallographic texture, on determining the sliding friction behavior in nanocolumnar grain zinc oxide films grown by atomic layer deposition. It was determined that zinc oxide low (0002) versus higher (101¯3) surface energy crystallographic planes influenced the sliding friction coefficient. Texturing of the (0002) grains resulted in a decreased adhesive component of friction thereby lowering the sliding friction coefficient to ˜0.25, while the friction coefficient doubled to ˜0.5 with increasing contribution of surface (101¯3) grains. In addition, the variation of the x-ray grazing incident angle from 0.5° to 5° was studied to better understand the surface grain orientation as a function of ZnO layer thickness in one versus four bilayer nanolaminates where the under layer (seed layer) was load-bearing Zn(Ti,Zr)O3.

Subatomic and atomic crystallographic studies of aldose reductase: implications for inhibitor binding.

PubMed

Podjarny, A; Cachau, R E; Schneider, T; Van Zandt, M; Joachimiak, A

2004-04-01

The determination of several of aldose reductase-inhibitor complexes at subatomic resolution has revealed new structural details, including the specific interatomic contacts involved in inhibitor binding. In this article, we review the structures of the complexes of ALR2 with IDD 594 (resolution: 0.66 angstrom, IC50 (concentration of the inhibitor that produced half-maximal effect): 30 nM, space group: P2(1)), IDD 393 (resolution: 0.90 angstrom, IC50: 6 nM, space group: P1), fidarestat (resolution: 0.92 angstrom, IC50: 9 nM, space group: P2(1)) and minalrestat (resolution: 1.10 angstrom, IC50: 73 nM, space group: P1). The structures are compared and found to be highly reproductible within the same space group (root mean square (RMS) deviations: 0.15 approximately 0.3 angstrom). The mode of binding of the carboxylate inhibitors IDD 594 and IDD 393 is analysed. The binding of the carboxylate head can be accurately determined by the subatomic resolution structures, since both the protonation states and the positions of the atoms are very precisely known. The differences appear in the binding in the specificity pocket. The high-resolution structures explain the differences in IC50, which are confirmed both experimentally by mass spectrometry measures of VC50 and theoretically by free energy perturbation calculations. The binding of the cyclic imide inhibitors fidarestat and minalrestat is also described, focusing on the observation of a Cl(-) ion which binds simultaneously with fidarestat. The presence of this anion, binding also to the active site residue His110, leads to a mechanism in which the inhibitor can bind in a neutral state and then become charged inside the active site pocket. This mechanism can explain the excellent in vivo properties of cyclic imide inhibitors. In summary, the complete and detailed information supplied by the subatomic resolution structures can explain the differences in binding energy of the different inhibitors.

INFLUENCE OF SPAWNING GROUP SIZE AND SPACE ON REPRODUCTION BY SHEEPSHEAD MINNOWS, CYPRINODON VARIEGATUS

EPA Science Inventory

Cripe, G.M., R.L. Hemmer and L.R. Goodman. In press. Influence of Spawning Group Size and Space on Reproduction Variability of Sheepshead Minnows, Cyprinodon variegatus (Abstract). To be presented at the SETAC Fourth World Congress, 14-18 November 2004, Portland, OR. 1 p. (ERL,GB...

Low Resolution Refinement of Atomic Models Against Crystallographic Data.

PubMed

Nicholls, Robert A; Kovalevskiy, Oleg; Murshudov, Garib N

2017-01-01

This review describes some of the problems encountered during low-resolution refinement and map calculation. Refinement is considered as an application of Bayes' theorem, allowing combination of information from various sources including crystallographic experimental data and prior chemical and structural knowledge. The sources of prior knowledge relevant to macromolecules include basic chemical information such as bonds and angles, structural information from reference models of known homologs, knowledge about secondary structures, hydrogen bonding patterns, and similarity of non-crystallographically related copies of a molecule. Additionally, prior information encapsulating local conformational conservation is exploited, keeping local interatomic distances similar to those in the starting atomic model. The importance of designing an accurate likelihood function-the only link between model parameters and observed data-is emphasized. The review also reemphasizes the importance of phases, and describes how the use of raw observed amplitudes could give a better correlation between the calculated and "true" maps. It is shown that very noisy or absent observations can be replaced by calculated structure factors, weighted according to the accuracy of the atomic model. This approach helps to smoothen the map. However, such replacement should be used sparingly, as the bias toward errors in the model could be too much to avoid. It is in general recommended that, whenever a new map is calculated, map quality should be judged by inspection of the parts of the map where there is no atomic model. It is also noted that it is advisable to work with multiple blurred and sharpened maps, as different parts of a crystal may exhibit different degrees of mobility. Doing so can allow accurate building of atomic models, accounting for overall shape as well as finer structural details. Some of the results described in this review have been implemented in the programs REFMAC5, Pro

Does the Health Impact of Exposure to Neighbourhood Green Space Differ between Population Groups? An Explorative Study in Four European Cities.

PubMed

Ruijsbroek, Annemarie; Droomers, Mariël; Kruize, Hanneke; van Kempen, Elise; Gidlow, Christopher J; Hurst, Gemma; Andrusaityte, Sandra; Nieuwenhuijsen, Mark J; Maas, Jolanda; Hardyns, Wim; Stronks, Karien; Groenewegen, Peter P

2017-06-08

It has been suggested that certain residents, such as those with a low socioeconomic status, the elderly, and women, may benefit more from the presence of neighbourhood green space than others. We tested this hypothesis for age, gender, educational level, and employment status in four European cities. Data were collected in Barcelona (Spain; n = 1002), Kaunas (Lithuania; n = 989), Doetinchem (The Netherlands; n = 847), and Stoke-on-Trent (UK; n = 933) as part of the EU-funded PHENOTYPE project. Surveys were used to measure mental and general health, individual characteristics, and perceived neighbourhood green space. Additionally, we used audit data about neighbourhood green space. In Barcelona, there were positive associations between neighbourhood green space and general health among low-educated residents. In the other cities and for the other population groups, there was little evidence that the association between health and neighbourhood green space differed between population groups. Overall, our study does not support the assumption that the elderly, women, and residents who are not employed full-time benefit more from neighbourhood green space than others. Only in the highly urbanised city of Barcelona did the low-educated group benefit from neighbourhood green spaces. Perhaps neighbourhood green spaces are more important for the health of low-educated residents in particularly highly urbanised areas.

Does the Health Impact of Exposure to Neighbourhood Green Space Differ between Population Groups? An Explorative Study in Four European Cities

PubMed Central

Ruijsbroek, Annemarie; Droomers, Mariël; Kruize, Hanneke; van Kempen, Elise; Gidlow, Christopher J.; Hurst, Gemma; Andrusaityte, Sandra; Nieuwenhuijsen, Mark J.; Maas, Jolanda; Hardyns, Wim; Stronks, Karien; Groenewegen, Peter P.

2017-01-01

It has been suggested that certain residents, such as those with a low socioeconomic status, the elderly, and women, may benefit more from the presence of neighbourhood green space than others. We tested this hypothesis for age, gender, educational level, and employment status in four European cities. Data were collected in Barcelona (Spain; n = 1002), Kaunas (Lithuania; n = 989), Doetinchem (The Netherlands; n = 847), and Stoke-on-Trent (UK; n = 933) as part of the EU-funded PHENOTYPE project. Surveys were used to measure mental and general health, individual characteristics, and perceived neighbourhood green space. Additionally, we used audit data about neighbourhood green space. In Barcelona, there were positive associations between neighbourhood green space and general health among low-educated residents. In the other cities and for the other population groups, there was little evidence that the association between health and neighbourhood green space differed between population groups. Overall, our study does not support the assumption that the elderly, women, and residents who are not employed full-time benefit more from neighbourhood green space than others. Only in the highly urbanised city of Barcelona did the low-educated group benefit from neighbourhood green spaces. Perhaps neighbourhood green spaces are more important for the health of low-educated residents in particularly highly urbanised areas. PMID:28594390

Automated crystallographic system for high-throughput protein structure determination.

PubMed

Brunzelle, Joseph S; Shafaee, Padram; Yang, Xiaojing; Weigand, Steve; Ren, Zhong; Anderson, Wayne F

2003-07-01

High-throughput structural genomic efforts require software that is highly automated, distributive and requires minimal user intervention to determine protein structures. Preliminary experiments were set up to test whether automated scripts could utilize a minimum set of input parameters and produce a set of initial protein coordinates. From this starting point, a highly distributive system was developed that could determine macromolecular structures at a high throughput rate, warehouse and harvest the associated data. The system uses a web interface to obtain input data and display results. It utilizes a relational database to store the initial data needed to start the structure-determination process as well as generated data. A distributive program interface administers the crystallographic programs which determine protein structures. Using a test set of 19 protein targets, 79% were determined automatically.

Al-doped ZnO seed layer-dependent crystallographic control of ZnO nanorods by using electrochemical deposition

DOE Office of Scientific and Technical Information (OSTI.GOV)

Son, Hyo-Soo; Choi, Nak-Jung; Kim, Kyoung-Bo

Highlights: • Polar and semipolar ZnO NRs were successfully achieved by hydrothermal synthesis. • Semipolar and polar ZnO NRs were grown on ZnO and AZO/m-sapphire, respectively. • Al % of AZO/m-sapphire enhanced the lateral growth rate of polar ZnO NRs. - Abstract: We investigated the effect of an Al-doped ZnO film on the crystallographic direction of ZnO nanorods (NRs) using electrochemical deposition. From high-solution X-ray diffraction measurements, the crystallographic plane of ZnO NRs grown on (1 0 0) ZnO/m-plane sapphire was (1 0 1). The surface grain size of the (100) Al-doped ZnO (AZO) film decreased with increasing Al contentmore » in the ZnO seed layer, implying that the Al dopant accelerated the three-dimensional (3D) growth of the AZO film. In addition, it was found that with increasing Al doping concentration of the AZO seed layer, the crystal orientation of the ZnO NRs grown on the AZO seed layer changed from [1 0 1] to [0 0 1]. With increasing Al content of the nonpolar (1 0 0) AZO seed layer, the small surface grains with a few crystallographic planes of the AZO film changed from semipolar (1 0 1) ZnO NRs to polar (0 0 1) ZnO NRs due to the increase of the vertical [0 0 1] growth rate of the ZnO NRs owing to excellent electrical properties.« less

Crystallization and preliminary crystallographic analysis of the Clostridium perfringens enterotoxin

PubMed Central

Briggs, David C.; Smedley, James G.; McClane, Bruce A.; Basak, Ajit K.

2010-01-01

Clostridium perfringens is a Gram-positive anaerobic species of bacterium that is notable for its ability to produce a plethora of toxins, including membrane-active toxins (α-toxins), pore-forming toxins (∊-toxins) and binary toxins (ι-toxins). Here, the crystallization of the full-length wild-type C. perfringens enterotoxin is reported, which is the causative agent of the second most prevalent food-borne illness in the United States and has been implicated in many other gastrointestinal pathologies. Several crystal forms were obtained. However, only two of these optimized crystal forms (I and II) were useable for X-ray diffraction data collection. The form I crystals diffracted to d min = 2.7 Å and belonged to space group C2, while the form II crystals diffracted to d min = 4 Å and belonged to space group P213. PMID:20606275

Study on the crystallographic orientation relationship and formation mechanism of reversed austenite in economical Cr12 super martensitic stainless steel

DOE Office of Scientific and Technical Information (OSTI.GOV)

Ye, Dong; Li, Shaohong; Li, Jun

Effect of carbides and crystallographic orientation relationship on the formation mechanism of reversed austenite of economical Cr12 super martensitic stainless steel (SMSS) has been investigated mainly by transmission electron microscopy (TEM) and electron backscatter diffraction (EBSD). The results indicate that the M{sub 23}C{sub 6} precipitation and the formation of the reversed austenite have the interaction effect during tempering process in SMSS. The reversed austenite forms intensively at the sub-block boundary and the lath boundary within a misorientation range of 0–60°. M{sub 23}C{sub 6} has the same crystallographic orientation relationship with reversed austenite. There are two different kinds of formation modesmore » for reversed austenite. One is a nondiffusional shear reversion; the other is a diffusion transformation. Both are strictly limited by crystallographic orientation relationship. The austenite variants are limited to two kinds within one packet and five kinds within one prior austenite grain. - Highlights: • Reversed austenite forms at martensite boundaries with misorientation of 0–60° • M{sub 23}C{sub 6} precipitation and reversed austenite formation have the interaction effect. • Two austenite variants with different orientations can be formed inside a packet. • Two reversed austenite formation modes: shear reversion; diffusion transformation.« less

The space shuttle payload planning working groups. Volume 5: Solar physics

NASA Technical Reports Server (NTRS)

1973-01-01

The findings of the Solar Physics working group of the space shuttle payload planning activity are presented. The areas to be investigated by the solar physics experiments are: (1) the production of mechanical energy in the subphotospheric layers and its transport and dissipation in the upper layers of the atmosphere, (2) the mass flux from the subphotospheric layers into the chromosphere and corona and beyond the solar wind, (3) solar activity and its relationship to magnetic fields, and (4) the production of solar flares. The approach to be followed in conducting the experiments and the equipment required are defined.

Microfocus/Polycapillary-Optic Crystallographic X-Ray System

NASA Technical Reports Server (NTRS)

Joy, Marshall; Gubarev, Mikhail; Ciszak, Ewa

2005-01-01

A system that generates an intense, nearly collimated, nearly monochromatic, small-diameter x-ray beam has been developed for use in macromolecular crystallography. A conventional x-ray system for macromolecular crystallography includes a rotating-anode x-ray source, which is massive (.500 kg), large (approximately 2 by 2 by 1 m), and power-hungry (between 2 and 18 kW). In contrast, the present system generates a beam of the required brightness from a microfocus source, which is small and light enough to be mounted on a laboratory bench, and operates at a power level of only tens of watts. The figure schematically depicts the system as configured for observing x-ray diffraction from a macromolecular crystal. In addition to the microfocus x-ray source, the system includes a polycapillary optic . a monolithic block (typically a bundle of fused glass tubes) that contains thousands of straight or gently curved capillary channels, along which x-rays propagate with multiple reflections. This particular polycapillary optic is configured to act as a collimator; the x-ray beam that emerges from its output face consists of quasi-parallel subbeams with a small angular divergence and a diameter comparable to the size of a crystal to be studied. The gap between the microfocus x-ray source and the input face of the polycapillary optic is chosen consistently with the focal length of the polycapillary optic and the need to maximize the solid angle subtended by the optic in order to maximize the collimated x-ray flux. The spectrum from the source contains a significant component of Cu K (photon energy is 8.08 keV) radiation. The beam is monochromatized (for Cu K ) by a nickel filter 10 m thick. In a test, this system was operated at a power of 40 W (current of 897 A at an accelerating potential of 45 kV), with an anode x-ray spot size of 41+/-2 microns. Also tested, in order to provide a standard for comparison, was a commercial rotating-anode x-ray crystallographic system with a

On the perturbation of the group generalized inverse for a class of bounded operators in Banach spaces

NASA Astrophysics Data System (ADS)

Castro-González, N.; Vélez-Cerrada, J. Y.

2008-05-01

Given a bounded operator A on a Banach space X with Drazin inverse AD and index r, we study the class of group invertible bounded operators B such that I+AD(B-A) is invertible and . We show that they can be written with respect to the decomposition as a matrix operator, , where B1 and are invertible. Several characterizations of the perturbed operators are established, extending matrix results. We analyze the perturbation of the Drazin inverse and we provide explicit upper bounds of ||B#-AD|| and ||BB#-ADA||. We obtain a result on the continuity of the group inverse for operators on Banach spaces.

A summary of activities of the US/Soviet-Russian joint working group on space biology and medicine

NASA Astrophysics Data System (ADS)

Doarn, Charles R.; Nicogossian, Arnauld E.; Grigoriev, Anatoly I.; Tverskaya, Galina; Orlov, Oleg I.; Ilyin, Eugene A.; Souza, Kenneth A.

2010-10-01

The very foundation of cooperation between the United States (US) and Russia (former Soviet Union) in space exploration is a direct result of the mutual desire for scientific understanding and the creation of a collaborative mechanism—the Joint Working Group (JWG) on Space Biology and Medicine. From the dawn of the space age, it has been the quest of humankind to understand its place in the universe. While nations can and do solve problems independently, it takes nations, working together, to accomplish great things. The formation of the JWG provided an opportunity for the opening of a series of productive relationships between the superpowers, the US and the Union of Soviet Socialist Republics (USSR); and served as a justification for continued relationship for medical assistance in spaceflight, and to showcase Earth benefits from space medicine research. This relationship has been played out on an international scale with the construction and operation of the International Space Station. The fundamental reason for this successful endeavor is a direct result of the spirit and perseverance of the men and women who have worked diligently side-by-side to promote science and move our understanding of space forward. This manuscript provides a historical perspective of the JWG; how it came about; its evolution; what it accomplished; and what impact it has had and continues to have in the 21st century with regard to human spaceflight and space life sciences research. It captures the spirit of this group, which has been in continuous existence for over 40 years, and provides a never before reported summary of its activities.

Skin subspace color modeling for daytime and nighttime group activity recognition in confined operational spaces

NASA Astrophysics Data System (ADS)

Shirkhodaie, Amir; Poshtyar, Azin; Chan, Alex; Hu, Shuowen

2016-05-01

In many military and homeland security persistent surveillance applications, accurate detection of different skin colors in varying observability and illumination conditions is a valuable capability for video analytics. One of those applications is In-Vehicle Group Activity (IVGA) recognition, in which significant changes in observability and illumination may occur during the course of a specific human group activity of interest. Most of the existing skin color detection algorithms, however, are unable to perform satisfactorily in confined operational spaces with partial observability and occultation, as well as under diverse and changing levels of illumination intensity, reflection, and diffraction. In this paper, we investigate the salient features of ten popular color spaces for skin subspace color modeling. More specifically, we examine the advantages and disadvantages of each of these color spaces, as well as the stability and suitability of their features in differentiating skin colors under various illumination conditions. The salient features of different color subspaces are methodically discussed and graphically presented. Furthermore, we present robust and adaptive algorithms for skin color detection based on this analysis. Through examples, we demonstrate the efficiency and effectiveness of these new color skin detection algorithms and discuss their applicability for skin detection in IVGA recognition applications.

Range Commanders Council Meteorology Group 88th Meeting: NASA Marshall Space Flight Center Task Report, 2004

NASA Technical Reports Server (NTRS)

Roberts, Barry C.

2004-01-01

Supported Return-to-Flight activities by providing surface climate data from Kennedy Space Center used primarily for ice and dew formation studies, and upper air wind analysis primarily used for ascent loads analyses. The MSFC Environments Group's Terrestrial and Planetary Environments Team documented Space Shuttle day-of-launch support activities by publishing a document in support of SSP Return-to-Flight activities entitled "Space Shuttle Program Flight Operations Support". The team also formalized the Shuttle Natural Environments Technical Panel and chaired the first special session of the SSP Natural Environments Panel meeting at KSC, November 4-7,2003.58 participants from NASA, DOD and other government agencies from across the country attended the meeting.

Analysis of Adult Female Mouse (Mus musculus) Group Behavior on the International Space Station (ISS)

NASA Technical Reports Server (NTRS)

Solomides, P.; Moyer, E. L.; Talyansky, Y.; Choi, S.; Gong, C.; Globus, R. K.; Ronca, A. E.

2016-01-01

As interest in long duration effects of space habitation increases, understanding the behavior of model organisms living within the habitats engineered to fly them is vital for designing, validating, and interpreting future spaceflight studies. A handful of papers have previously reported behavior of mice and rats in the weightless environment of space. The Rodent Research Hardware and Operations Validation (Rodent Research-1; RR1) utilized the Rodent Habitat (RH) developed at NASA Ames Research Center to fly mice on the ISS (International Space Station). Ten adult (16-week-old) female C57BL/6 mice were launched on September 21st, 2014 in an unmanned Dragon Capsule, and spent 37 days in microgravity. Here we report group behavioral phenotypes of the RR1 Flight (FLT) and environment-matched Ground Control (GC) mice in the Rodent Habitat (RH) during this long-duration flight. Video was recorded for 33 days on the ISS, permitting daily assessments of overall health and well-being of the mice, and providing a valuable repository for detailed behavioral analysis. We previously reported that, as compared to GC mice, RR1 FLT mice exhibited the same range of behaviors, including eating, drinking, exploration, self- and allo-grooming, and social interactions at similar or greater levels of occurrence. Overall activity was greater in FLT as compared to GC mice, with spontaneous ambulatory behavior, including organized 'circling' or 'race-tracking' behavior that emerged within the first few days of flight following a common developmental sequence, and comprised the primary dark cycle activity persisting throughout the remainder of the experiment. Participation by individual mice increased dramatically over the course of the flight. Here we present a detailed analysis of 'race-tracking' behavior in which we quantified: (1) Complete lap rotations by individual mice; (2) Numbers of collisions between circling mice; (3) Lap directionality; and (4) Recruitment of mice into a group

The space shuttle payload planning working groups. Volume 4: Life sciences

NASA Technical Reports Server (NTRS)

1973-01-01

The findings of the Life Sciences working group of the space shuttle payload planning activity are presented. The objectives of the Life Sciences investigations are: (1) to continue the research directed at understanding the origin of life and the search for extraterrestrial evidence of life, (2) biomedical research to understand mechanisms and provide criteria for support of manned flight, (3) technology development for life support, protective systems, and work aids for providing environmental control, and (4) to study basic biological functions at all levels or organization influenced by gravity, radiation, and circadian rhythms. Examples of candidate experimental schedules and the experimental package functional requirements are included.

CRYSTMET—The NRCC Metals Crystallographic Data File

PubMed Central

Wood, Gordon H.; Rodgers, John R.; Gough, S. Roger; Villars, Pierre

1996-01-01

CRYSTMET is a computer-readable database of critically evaluated crystallographic data for metals (including alloys, intermetallics and minerals) accompanied by pertinent chemical, physical and bibliographic information. It currently contains about 60 000 entries and covers the literature exhaustively from 1913. Scientific editing of the abstracted entries, consisting of numerous automated and manual checks, is done to ensure consistency with related, previously published studies, to assign structure types where necessary and to help guarantee the accuracy of the data and related information. Analyses of the entries and their distribution across key journals as a function of time show interesting trends in the complexity of the compounds studied as well as in the elements they contain. Two applications of CRYSTMET are the identification of unknowns and the prediction of properties of materials. CRYSTMET is available either online or via license of a private copy from the Canadian Scientific Numeric Database Service (CAN/SND). The indexed online search and analysis system is easy and economical to use yet fast and powerful. Development of a new system is under way combining the capabilities of ORACLE with the flexibility of a modern interface based on the Netscape browsing tool. PMID:27805157

Revised Space Groups for Three Molybdenum(V) Phosphate Compounds

NASA Astrophysics Data System (ADS)

Leclaire, A.; Borel, M. M.; Guesdon, A.; Marsh, Richard E.

2001-06-01

The space groups of three previously described Mo(V) phosphate structures are revised. (1) δ-KMo2P3O13, originally reported as triclinic, Poverline1, is revised to monoclinic, C2/c; it is identical to the compound previously identified as K4Mo8P12O52. (2) The compound formulated as [Mo12CdP8O50(OH)12]Cd [N(CH3)4]2(H3O)6·5H2O, originally described as monoclinic, Pn, is revised to P21/n (also monoclinic). (3) Rb3O2(MoO)4(PO4)4, originally reported as orthorhombic, C2221, is revised to tetragonal, P43212. The general descriptions of the structures are unchanged; however, for compound 2 the revision involves the addition of a center of symmetry and, as a result, there are significant changes in the interatomic distances and angles.

Crystallization and crystallographic studies of kallistatin

DOE Office of Scientific and Technical Information (OSTI.GOV)

Lin, Fang; Zhou, Aiwu; Wei, Zhenquan, E-mail: weizhq@gmail.com

2015-08-25

The crystallization of human kallistatin in the relaxed conformation is reported. Kallistatin is a serine protease inhibitor (serpin) which specifically inhibits human tissue kallikrein; however, its inhibitory activity is inhibited by heparin. In order to elucidate the underlying mechanism, recombinant human kallistatin was prepared in Escherichia coli and the protein was crystallized by the sitting-drop vapour-diffusion method. X-ray diffraction data were collected to 1.9 Å resolution. The crystals were found to belong to space group P6{sub 1}, with unit-cell parameters a = 113.51, b = 113.51, c = 76.17 Å. Initial analysis indicated that the crystallized kallistatin was in amore » relaxed conformation, with its reactive-centre loop inserted in the central β-sheet.« less

Implementation of rigorous renormalization group method for ground space and low-energy states of local Hamiltonians

NASA Astrophysics Data System (ADS)

Roberts, Brenden; Vidick, Thomas; Motrunich, Olexei I.

2017-12-01

The success of polynomial-time tensor network methods for computing ground states of certain quantum local Hamiltonians has recently been given a sound theoretical basis by Arad et al. [Math. Phys. 356, 65 (2017), 10.1007/s00220-017-2973-z]. The convergence proof, however, relies on "rigorous renormalization group" (RRG) techniques which differ fundamentally from existing algorithms. We introduce a practical adaptation of the RRG procedure which, while no longer theoretically guaranteed to converge, finds matrix product state ansatz approximations to the ground spaces and low-lying excited spectra of local Hamiltonians in realistic situations. In contrast to other schemes, RRG does not utilize variational methods on tensor networks. Rather, it operates on subsets of the system Hilbert space by constructing approximations to the global ground space in a treelike manner. We evaluate the algorithm numerically, finding similar performance to density matrix renormalization group (DMRG) in the case of a gapped nondegenerate Hamiltonian. Even in challenging situations of criticality, large ground-state degeneracy, or long-range entanglement, RRG remains able to identify candidate states having large overlap with ground and low-energy eigenstates, outperforming DMRG in some cases.

Structural studies in columnar basalts from crystallographic and magnetic fabrics

NASA Astrophysics Data System (ADS)

Tiphaine, Boiron; Jérôme, Bascou; Pierre, Camps; Eric, Ferre; Claire, Maurice; Bernard, Guy; Marie-Christine, Gerbe

2010-05-01

grains is controlled by the crystallographic orientation of plagioclase and then related to the direction lava flow. In addition, an AMS study carried out on a prism section shows that Km and P magnetic parameters increase from the core to the rim of the prism. The analysis of hysteresis parameters on the same samples indicates that the magnetic grains are larger in size in the core than on the rim. This suggests processes inducing a magnetic grain size arrangement before the prism formation. References O'Reilly J.P (1879)Explanatory notes and discussion on the nature of the prismatic forms of a group of columnar basalts, Giant's Causeway. Trans. Roy. Irish Acad. Tomkeieff S.I, (1940)The basalt lavas of the Giant's Causeway district of the Northern Ireland. Bull. Volc vol 2, pp 89-146. Guy B. and Le Coze J. (1990) Reflections about columnar jointing in basalts: the instability of the planar solidification front, C.R.Acad.Sc. Paris, 311, II, 943-949. Guy B (2010) Basalt columns: Large scale constitutional supercooling? Comments on the paper by John Gilman (JVGR, 2009) and presentation of some new data, JVG to appear.

Differentiable representations of finite dimensional Lie groups in rigged Hilbert spaces

NASA Astrophysics Data System (ADS)

Wickramasekara, Sujeewa

The inceptive motivation for introducing rigged Hilbert spaces (RHS) in quantum physics in the mid 1960's was to provide the already well established Dirac formalism with a proper mathematical context. It has since become clear, however, that this mathematical framework is lissome enough to accommodate a class of solutions to the dynamical equations of quantum physics that includes some which are not possible in the normative Hilbert space theory. Among the additional solutions, in particular, are those which describe aspects of scattering and decay phenomena that have eluded the orthodox quantum physics. In this light, the RHS formulation seems to provide a mathematical rubric under which various phenomenological observations and calculational techniques, commonly known in the study of resonance scattering and decay as ``effective theories'' (e.g., the Wigner- Weisskopf method), receive a unified theoretical foundation. These observations lead to the inference that a theory founded upon the RHS mathematics may prove to be of better utility and value in understanding quantum physical phenomena. This dissertation primarily aims to contribute to the general formalism of the RHS theory of quantum mechanics by undertaking a study of differentiable representations of finite dimensional Lie groups. In particular, it is shown that a finite dimensional operator Lie algebra G in a rigged Hilbert space can be always integrated, provided one parameter integrability holds true for the elements of any basis for G . This result differs from and extends the well known integration theorem of E. Nelson and the subsequent works of others on unitary representations in that it does not require any assumptions on the existence of analytic vectors. Also presented here is a construction of a particular rigged Hilbert space of Hardy class functions that appears useful in formulating a relativistic version of the RHS theory of resonances and decay. As a contexture for the construction, a

The Structural Biology Center 19ID undulator beamline: facility specifications and protein crystallographic results

PubMed Central

Rosenbaum, Gerd; Alkire, Randy W.; Evans, Gwyndaf; Rotella, Frank J.; Lazarski, Krzystof; Zhang, Rong-Guang; Ginell, Stephan L.; Duke, Norma; Naday, Istvan; Lazarz, Jack; Molitsky, Michael J.; Keefe, Lisa; Gonczy, John; Rock, Larry; Sanishvili, Ruslan; Walsh, Martin A.; Westbrook, Edwin; Joachimiak, Andrzej

2008-01-01

The 19ID undulator beamline of the Structure Biology Center has been designed and built to take full advantage of the high flux, brilliance and quality of X-ray beams delivered by the Advanced Photon Source. The beamline optics are capable of delivering monochromatic X-rays with photon energies from 3.5 to 20 keV (3.5–0.6 Å wavelength) with fluxes up to 8–18 × 1012 photons s−1 (depending on photon energy) onto cryogenically cooled crystal samples. The size of the beam (full width at half-maximum) at the sample position can be varied from 2.2 mm × 1.0 mm (horizontal × vertical, unfocused) to 0.083 mm × 0.020 mm in its fully focused configuration. Specimen-to-detector distances of between 100 mm and 1500 mm can be used. The high flexibility, inherent in the design of the optics, coupled with a κ-geometry goniometer and beamline control software allows optimal strategies to be adopted in protein crystallographic experiments, thus maximizing the chances of their success. A large-area mosaic 3 × 3 CCD detector allows high-quality diffraction data to be measured rapidly to the crystal diffraction limits. The beamline layout and the X-ray optical and endstation components are described in detail, and the results of representative crystallographic experiments are presented. PMID:16371706

Fundamental piezo-Hall coefficients of single crystal p-type 3C-SiC for arbitrary crystallographic orientation

NASA Astrophysics Data System (ADS)

Qamar, Afzaal; Dao, Dzung Viet; Phan, Hoang-Phuong; Dinh, Toan; Dimitrijev, Sima

2016-08-01

Piezo-Hall effect in a single crystal p-type 3C-SiC, grown by LPCVD process, has been characterized for various crystallographic orientations. The quantified values of the piezo-Hall effect in heavily doped p-type 3C-SiC(100) and 3C-SiC(111) for different crystallographic orientations were used to obtain the fundamental piezo-Hall coefficients, P 12 = ( 5.3 ± 0.4 ) × 10 - 11 Pa - 1 , P 11 = ( - 2.6 ± 0.6 ) × 10 - 11 Pa - 1 , and P 44 = ( 11.42 ± 0.6 ) × 10 - 11 Pa - 1 . Unlike the piezoresistive effect, the piezo-Hall effect for (100) and (111) planes is found to be independent of the angle of rotation of the device within the crystal plane. The values of fundamental piezo-Hall coefficients obtained in this study can be used to predict the piezo-Hall coefficients in any crystal orientation which is very important for designing of 3C-SiC Hall sensors to minimize the piezo-Hall effect for stable magnetic field sensitivity.

Advantages of Crystallographic Fragment Screening: Functional and Mechanistic Insights from a Powerful Platform for Efficient Drug Discovery

PubMed Central

Patel, Disha; Bauman, Joseph D.; Arnold, Eddy

2015-01-01

X-ray crystallography has been an under-appreciated screening tool for fragment-based drug discovery due to the perception of low throughput and technical difficulty. Investigators in industry and academia have overcome these challenges by taking advantage of key factors that contribute to a successful crystallographic screening campaign. Efficient cocktail design and soaking methodologies have evolved to maximize throughput while minimizing false positives/negatives. In addition, technical improvements at synchrotron beamlines have dramatically increased data collection rates thus enabling screening on a timescale comparable to other techniques. The combination of available resources and efficient experimental design has resulted in many successful crystallographic screening campaigns. The three-dimensional crystal structure of the bound fragment complexed to its target, a direct result of the screening effort, enables structure-based drug design while revealing insights regarding protein dynamics and function not readily obtained through other experimental approaches. Furthermore, this “chemical interrogation” of the target protein crystals can lead to the identification of useful reagents for improving diffraction resolution or compound solubility. PMID:25117499

Advantages of crystallographic fragment screening: functional and mechanistic insights from a powerful platform for efficient drug discovery.

PubMed

Patel, Disha; Bauman, Joseph D; Arnold, Eddy

2014-01-01

X-ray crystallography has been an under-appreciated screening tool for fragment-based drug discovery due to the perception of low throughput and technical difficulty. Investigators in industry and academia have overcome these challenges by taking advantage of key factors that contribute to a successful crystallographic screening campaign. Efficient cocktail design and soaking methodologies have evolved to maximize throughput while minimizing false positives/negatives. In addition, technical improvements at synchrotron beamlines have dramatically increased data collection rates thus enabling screening on a timescale comparable to other techniques. The combination of available resources and efficient experimental design has resulted in many successful crystallographic screening campaigns. The three-dimensional crystal structure of the bound fragment complexed to its target, a direct result of the screening effort, enables structure-based drug design while revealing insights regarding protein dynamics and function not readily obtained through other experimental approaches. Furthermore, this "chemical interrogation" of the target protein crystals can lead to the identification of useful reagents for improving diffraction resolution or compound solubility. Copyright © 2014. Published by Elsevier Ltd.

Modeling the Flow Behavior, Recrystallization, and Crystallographic Texture in Hot-Deformed Fe-30 Wt Pct Ni Austenite

NASA Astrophysics Data System (ADS)

Abbod, M. F.; Sellars, C. M.; Cizek, P.; Linkens, D. A.; Mahfouf, M.

2007-10-01

The present work describes a hybrid modeling approach developed for predicting the flow behavior, recrystallization characteristics, and crystallographic texture evolution in a Fe-30 wt pct Ni austenitic model alloy subjected to hot plane strain compression. A series of compression tests were performed at temperatures between 850 °C and 1050 °C and strain rates between 0.1 and 10 s-1. The evolution of grain structure, crystallographic texture, and dislocation substructure was characterized in detail for a deformation temperature of 950 °C and strain rates of 0.1 and 10 s-1, using electron backscatter diffraction and transmission electron microscopy. The hybrid modeling method utilizes a combination of empirical, physically-based, and neuro-fuzzy models. The flow stress is described as a function of the applied variables of strain rate and temperature using an empirical model. The recrystallization behavior is predicted from the measured microstructural state variables of internal dislocation density, subgrain size, and misorientation between subgrains using a physically-based model. The texture evolution is modeled using artificial neural networks.

Identification, display, and use of symmetry elements in atomic and electronic structure models.

PubMed

Khosrovani, N; Kung, P W; Freeman, C M; Gorman, A M; Kölmel, C M; Levine, S M; Newsam, J M

1999-01-01

Crystallographic symmetry plays an important role in structure determination from diffraction or scattering data, in spectroscopy and in simulations. It is convenient and insightful to integrate the display and use of such symmetry data with data analysis and modeling methods. We outline the integration of a suite of crystallographic algorithms, closely coupled with interactive graphical displays. These include techniques for identifying the unit cell of a solid, for automatically determining space and point group symmetries, for generalized displays of symmetry elements overlaid on structural models, and for construction, editing, and transformation of models subject to symmetry constraints. In addition, electron densities derived from periodic density functional calculations can be symmetrized and displayed with the corresponding symmetry elements. Applications of these various capabilities in crystallographic research are illustrated by topical examples.

Quantum spaces, central extensions of Lie groups and related quantum field theories

NASA Astrophysics Data System (ADS)

Poulain, Timothé; Wallet, Jean-Christophe

2018-02-01

Quantum spaces with su(2) noncommutativity can be modelled by using a family of SO(3)-equivariant differential *-representations. The quantization maps are determined from the combination of the Wigner theorem for SU(2) with the polar decomposition of the quantized plane waves. A tracial star-product, equivalent to the Kontsevich product for the Poisson manifold dual to su(2) is obtained from a subfamily of differential *-representations. Noncommutative (scalar) field theories free from UV/IR mixing and whose commutative limit coincides with the usual ϕ 4 theory on ℛ3 are presented. A generalization of the construction to semi-simple possibly non simply connected Lie groups based on their central extensions by suitable abelian Lie groups is discussed. Based on a talk presented by Poulain T at the XXVth International Conference on Integrable Systems and Quantum symmetries (ISQS-25), Prague, June 6-10 2017.

Crystallographic and magnetic structure of the novel compound ErGe 1.83

NASA Astrophysics Data System (ADS)

Oleksyn, O.; Schobinger-Papamantellos, P.; Ritter, C.; de Groot, C. H.; Buschow, K. H. J.

1997-02-01

The crystal structure and the magnetic ordering of the novel orthorhombic compound ErGe 2-x has been studied by neutron powder diffraction and magnetic measurements. The crystal structure belongs to the DyGe 1.85-type (space group Cmc2 1)·ErGe 2-x ( x = 0.17 (2)) orders antiferromagnetically below TN = 6 K and displays a metamagnetic behaviour. The magnetic cell has the same size as the chemical unit cell ( q = 0 ). The magnetic space group is Cmc2 1 (Sh 36173). At T = 1.5 K the magnetic moments of the two erbium sites have the same ordered magnetic moment values of 7.63 (6) μB/Er and are antiferromagnetically coupled leading to an uniaxial structure along the a direction.

A Perceptual Phonetic Similarity Space for Languages: Evidence from Five Native Language Listener Groups1

PubMed Central

Bradlow, Ann; Clopper, Cynthia; Smiljanic, Rajka; Walter, Mary Ann

2010-01-01

The goal of the present study was to devise a means of representing languages in a perceptual similarity space based on their overall phonetic similarity. In Experiment 1, native English listeners performed a free classification task in which they grouped 17 diverse languages based on their perceived phonetic similarity. A similarity matrix of the grouping patterns was then submitted to clustering and multidimensional scaling analyses. In Experiment 2, an independent group of native English listeners sorted the group of 17 languages in terms of their distance from English. Experiment 3 repeated Experiment 2 with four groups of non-native English listeners: Dutch, Mandarin, Turkish and Korean listeners. Taken together, the results of these three experiments represent a step towards establishing an approach to assessing the overall phonetic similarity of languages. This approach could potentially provide the basis for developing predictions regarding foreign-accented speech intelligibility for various listener groups, and regarding speech perception accuracy in the context of background noise in various languages. PMID:21179563

A crystallographic model for nickel base single crystal alloys

NASA Technical Reports Server (NTRS)

Dame, L. T.; Stouffer, D. C.

1988-01-01

The purpose of this research is to develop a tool for the mechanical analysis of nickel-base single-crystal superalloys, specifically Rene N4, used in gas turbine engine components. This objective is achieved by developing a rate-dependent anisotropic constitutive model and implementing it in a nonlinear three-dimensional finite-element code. The constitutive model is developed from metallurgical concepts utilizing a crystallographic approach. An extension of Schmid's law is combined with the Bodner-Partom equations to model the inelastic tension/compression asymmetry and orientation-dependence in octahedral slip. Schmid's law is used to approximate the inelastic response of the material in cube slip. The constitutive equations model the tensile behavior, creep response and strain-rate sensitivity of the single-crystal superalloys. Methods for deriving the material constants from standard tests are also discussed. The model is implemented in a finite-element code, and the computed and experimental results are compared for several orientations and loading conditions.

X-Ray Crystallographic Studies of Electrostatic Effects in Cubic Insulin

NASA Astrophysics Data System (ADS)

Gursky, Olga

1992-09-01

Cubic crystals of bovine insulin were obtained at pH 9 from sodium phosphate buffer. Pathway dependence of crystallization was analysed and crystallization using controlled nucleation was developed. Crystal stability and solubility were surveyed by dialysing the crystals against salt solutions varying in salt composition and ionic strength. Crystals dialysed in 0.1-0.2M Li, Na, K, Rb, NH(4) or Tl salt solutions at pH 9 diffracted to beyond 2.8A, while crystals dialysed in Cs, Mg, Ca or La rapidly lost lattice order. Change in the solvent anion did not affect crystal stability. Electron density maps calculated from X-ray data to 2.8A resolution showed two specific cation binding sites which may be occupied by monovalent cations with ionic radii <1.5A. One site lies between insulin dimers near crystallographic two-fold axis without the close involvement of protein charged groups. Cation binding at this site is important for crystal stability. The other site is alternatively occupied by B10 His in one of its two conformations. At pH 7, the Tl occupancy at both sites was decreased, at pH 9.5 the Tl occupancy of the site near B10 His was increased. The structure was refined using the refined model of cubic porcine insulin and the X-ray data collected to 2A resolution from a bovine insulin crystal at pH 9, to R = 16.1% for the data extending from 10A to 2A. High -resolution data from crystals at pH 7 and pH 10 were collected and analysed. The weights of the two B10 His conformers and the cation occupancy near B10 vary in the pH range from 7 to 10, indicating histidine titration. Shifts in the positions of B1-B4 at pH 7 suggest titration of the B-chain terminal amino groups. Co-operative conformational changes in the surface charged residues A1, A4, B21, B29, B30 at pH 10.2 suggest titration of the A-chain terminal amino groups. In several crystals treated with dichloroethane, the syn-dichloroethane was bound in the niche across the two-fold axis connecting insulin

Creating Social Spaces to Tackle AIDS-Related Stigma: Reviewing the Role of Church Groups in Sub-Saharan Africa

PubMed Central

Skovdal, M.; Gibbs, A.

2012-01-01

An expanding body of literature explores the role of African church groups in facilitating or hindering the support of people living with AIDS and challenging or contributing to HIV/AIDS-related stigma. Treating church groups as social spaces in which HIV/AIDS-related stigma may potentially be challenged, we systematically review this literature, identifying five themes that highlight the complex and contradictory role of the church as a potential agent of health-enhancing social change. In many ways the church perpetuates HIV/AIDS-related stigma through (i) moralistic attitudes and (ii) its reinforcement of conservative gender ideologies. However some churches have managed move towards action that makes a more positive contribution to HIV/AIDS management through (iii) promoting various forms of social control for HIV prevention, (iv) contributing to the care and support of the AIDS-affected and (v) providing social spaces for challenging stigmatising ideas and practices. We conclude that church groups, including church leadership, can play a key role in facilitating or hindering the creation of supportive social spaces to challenge stigma. Much work remains to be done in developing deeper understandings of the multi-layered factors that enable some churches, but not others, to respond effectively to HIV/AIDS. PMID:20668927

Creating social spaces to tackle AIDS-related stigma: reviewing the role of church groups in Sub-Saharan Africa.

PubMed

Campbell, C; Skovdal, M; Gibbs, A

2011-08-01

An expanding body of literature explores the role of African church groups in facilitating or hindering the support of people living with AIDS and challenging or contributing to HIV/AIDS-related stigma. Treating church groups as social spaces in which HIV/AIDS-related stigma may potentially be challenged, we systematically review this literature, identifying five themes that highlight the complex and contradictory role of the church as a potential agent of health-enhancing social change. In many ways the church perpetuates HIV/AIDS-related stigma through (i) moralistic attitudes and (ii) its reinforcement of conservative gender ideologies. However some churches have managed move towards action that makes a more positive contribution to HIV/AIDS management through (iii) promoting various forms of social control for HIV prevention, (iv) contributing to the care and support of the AIDS-affected and (v) providing social spaces for challenging stigmatising ideas and practices. We conclude that church groups, including church leadership, can play a key role in facilitating or hindering the creation of supportive social spaces to challenge stigma. Much work remains to be done in developing deeper understandings of the multi-layered factors that enable some churches, but not others, to respond effectively to HIV/AIDS.

Group vector space method for estimating enthalpy of vaporization of organic compounds at the normal boiling point.

PubMed

Wenying, Wei; Jinyu, Han; Wen, Xu

2004-01-01

The specific position of a group in the molecule has been considered, and a group vector space method for estimating enthalpy of vaporization at the normal boiling point of organic compounds has been developed. Expression for enthalpy of vaporization Delta(vap)H(T(b)) has been established and numerical values of relative group parameters obtained. The average percent deviation of estimation of Delta(vap)H(T(b)) is 1.16, which show that the present method demonstrates significant improvement in applicability to predict the enthalpy of vaporization at the normal boiling point, compared the conventional group methods.

Crystallographic Study of Itokawa Particle, RA-QD02-0127 by Using Energy-Scanning X-Ray Diffraction Method with Synchrotron Radiation

NASA Astrophysics Data System (ADS)

Hagiya, K.; Ohsumi, K.; Komatsu, M.; Mikouchi, T.; Zolensky, M. E.; Hirata, A.; Yamaguchi, S.; Kurokawa, A.

2016-08-01

Crystallographic study of Itokawa particle, RA-QD02-0127 by using new X-ray diffraction method was performed. The purpose of this study is to understand better the metamorphic and impact shock history of asteroid Itokawa, and other S-class asteroids.

Crystallographic studies of bovine beta2-microglobulin.

PubMed Central

Becker, J W; Ziffer, J A; Edelman, G M; Cunningham, B A

1977-01-01

Crystals of the bovine milk protein lactollin yield x-ray diffraction data extending to a resolution of 2.8 A. Lactollin is a bovine analogue of beta2-microglobulin, a protein that is homologous in amino acid sequence to the constant domains of immunoglobulins and is the light chain of the human and murine major histocompatability antigens. The protein crystallizes in the orthorhombic space group P2(1)2(1)2(1) with a = 77.4, b = 47.9, and c = 34.3 A. The unit cell parameters and physical chemical solution studies indicate that the molecule exists in the crystal and in solution as a single polypeptide chain of 12,000 daltons. Images PMID:71731

Smile attractiveness related to buccal corridor space in 3 different facial types: A perception of 3 ethnic groups of Malaysians.

PubMed

Nimbalkar, Smita; Oh, Yih Y; Mok, Reei Y; Tioh, Jing Y; Yew, Kai J; Patil, Pravinkumar G

2018-03-16

Buccal corridor space and its variations greatly influence smile attractiveness. Facial types are different for different ethnic populations, and so is smile attractiveness. The subjective perception of smile attractiveness of different populations may vary in regard to different buccal corridor spaces and facial patterns. The purpose of this study was to determine esthetic perceptions of the Malaysian population regarding the width of buccal corridor spaces and their effect on smile esthetics in individuals with short, normal, and long faces. The image of a smiling individual with a mesofacial face was modified to create 2 different facial types (brachyfacial and dolicofacial). Each face form was further modified into 5 different buccal corridors (2%, 10%, 15%, 22%, and 28%). The images were submitted to 3 different ethnic groups of evaluators (Chinese, Malay, Indian; 100 each), ranging between 17 and 21 years of age. A visual analog scale (50 mm in length) was used for assessment. The scores given to each image were compared with the Kruskal-Wallis test, and pairwise comparison was performed using the Mann-Whitney U test (α=.05). All 3 groups of evaluators could distinguish gradations of dark spaces in the buccal corridor at 2%, 10%, and 28%. Statistically significant differences were observed among 3 groups of evaluators in esthetic perception when pairwise comparisons were performed. A 15% buccal corridor was found to score esthetically equally within 3 face types by all 3 groups of evaluators. The Indian population was more critical in evaluation than the Chinese or Malay populations. In a pairwise comparison, more significant differences were found between long and short faces and the normal face; the normal face was compared with long and short faces separately. The width of the buccal corridor space influences smile attractiveness in different facial types. A medium buccal corridor (15%) is the esthetic characteristic preferred by all groups of evaluators

Effect of crystallographic orientations of grains on the global mechanical properties of steel sheets by depth sensing indentation

NASA Astrophysics Data System (ADS)

Burik, P.; Pesek, L.; Kejzlar, P.; Andrsova, Z.; Zubko, P.

2017-01-01

The main idea of this work is using a physical model to prepare a virtual material with required properties. The model is based on the relationship between the microstructure and mechanical properties. The macroscopic (global) mechanical properties of steel are highly dependent upon microstructure, crystallographic orientation of grains, distribution of each phase present, etc... We need to know the local mechanical properties of each phase separately in multiphase materials. The grain size is a scale, where local mechanical properties are responsible for the behavior. Nanomechanical testing using depth sensing indentation (DSI) provides a straightforward solution for quantitatively characterizing each of phases in microstructure because it is very powerful technique for characterization of materials in small volumes. The aim of this experimental investigation is: (i) to prove how the mixing rule works for local mechanical properties (indentation hardness HIT) in microstructure scale using the DSI technique on steel sheets with different microstructure; (ii) to compare measured global properties with properties achieved by mixing rule; (iii) to analyze the effect of crystallographic orientations of grains on the mixing rule.

The space shuttle payload planning working groups. Volume 1: Astronomy

NASA Technical Reports Server (NTRS)

1973-01-01

The space astronomy missions to be accomplished by the space shuttle are discussed. The principal instrument is the Large Space Telescope optimized for the ultraviolet and visible regions of the spectrum, but usable also in the infrared. Two infrared telescopes are also proposed and their characteristics are described. Other instruments considered for the astronomical observations are: (1) a very wide angle ultraviolet camera, (2) a grazing incidence telescope, (3) Explorer-class free flyers to measure the cosmic microwave background, and (4) rocket-class instruments which can fly frequently on a variety of missions. The stability requirements of the space shuttle for accomplishing the astronomy mission are defined.

SPACE FOR AUDIO-VISUAL LARGE GROUP INSTRUCTION.

ERIC Educational Resources Information Center

GAUSEWITZ, CARL H.

WITH AN INCREASING INTEREST IN AND UTILIZATION OF AUDIO-VISUAL MEDIA IN EDUCATION FACILITIES, IT IS IMPORTANT THAT STANDARDS ARE ESTABLISHED FOR ESTIMATING THE SPACE REQUIRED FOR VIEWING THESE VARIOUS MEDIA. THIS MONOGRAPH SUGGESTS SUCH STANDARDS FOR VIEWING AREAS, VIEWING ANGLES, SEATING PATTERNS, SCREEN CHARACTERISTICS AND EQUIPMENT PERFORMANCES…

Use of Bayesian Inference in Crystallographic Structure Refinement via Full Diffraction Profile Analysis

PubMed Central

Fancher, Chris M.; Han, Zhen; Levin, Igor; Page, Katharine; Reich, Brian J.; Smith, Ralph C.; Wilson, Alyson G.; Jones, Jacob L.

2016-01-01

A Bayesian inference method for refining crystallographic structures is presented. The distribution of model parameters is stochastically sampled using Markov chain Monte Carlo. Posterior probability distributions are constructed for all model parameters to properly quantify uncertainty by appropriately modeling the heteroskedasticity and correlation of the error structure. The proposed method is demonstrated by analyzing a National Institute of Standards and Technology silicon standard reference material. The results obtained by Bayesian inference are compared with those determined by Rietveld refinement. Posterior probability distributions of model parameters provide both estimates and uncertainties. The new method better estimates the true uncertainties in the model as compared to the Rietveld method. PMID:27550221

Anisotropic constitutive modeling for nickel base single crystal superalloys using a crystallographic approach

NASA Technical Reports Server (NTRS)

Stouffer, D. C.; Sheh, M. Y.

1988-01-01

A micromechanical model based on crystallographic slip theory was formulated for nickel-base single crystal superalloys. The current equations include both drag stress and back stress state variables to model the local inelastic flow. Specially designed experiments have been conducted to evaluate the effect of back stress in single crystals. The results showed that (1) the back stress is orientation dependent; and (2) the back stress state variable in the inelastic flow equation is necessary for predicting anelastic behavior of the material. The model also demonstrated improved fatigue predictive capability. Model predictions and experimental data are presented for single crystal superalloy Rene N4 at 982 C.

Crystallographic Oxide Phase Identification of Char Deposits Obtained from Space Shuttle Columbia Window Debris

NASA Technical Reports Server (NTRS)

Olivas, J. D.; Wright, M. C.; Christoffersen, R.; Cone, D. M.; McDanels, S. J.

2009-01-01

Analyzing the remains of Space Shuttle Columbia has proven technically beneficial years after the vehicle breakup. This investigation focused on charred deposits on fragments of Columbia overhead windowpanes. Results were unexpected relative to the engineering understanding of material performance in a reentry environment. The TEM analysis demonstrated that the oxides of aluminum and titanium mixed with silicon oxides to preserve a history of thermal conditions to which portions of the vehicle were exposed. The presence of Ti during the beginning of the deposition process, along with the thermodynamic phase precipitation upon cool down, indicate that temperatures well above the Ti melt point were experienced. The stratified observations implied that additional exothermic reaction, expectedly metal combustion of a Ti structure, had to be present for oxide formation. Results are significant for aerospace vehicles where thermal protection system (TPS) breaches cause substructures to be in direct path with the reentry plasma. 1

International Space Station Air Quality Assessed According to Toxicologically-Grouped Compounds

NASA Technical Reports Server (NTRS)

James, John T.; Limero, Thomas F.; Beck, Steve; Cheng, Patti F.; deVera, Vanessa J.; Hand, Jennifer; Macatangay, Ariel

2010-01-01

Scores of compounds are found in the International Space Station (ISS) atmospheric samples that are returned to the Johnson Space Center Toxicology Laboratory for analysis. Spacecraft Maximum Allowable Concentrations (SMACs) are set with the view that each compound is present as if there were no other compounds present. In order to apply SMACs to the interpretation of the analytical data, the toxicologist must employ some method of combining the potential effects of the aggregate of compounds found in the atmospheric samples. The simplest approach is to assume that each quantifiable compound has the potential for some effect in proportion to the applicable SMAC, and then add all the proportions. This simple paradigm disregards the fact that most compounds have potential to adversely affect only a few physiological systems, and their effects would be independent rather than additive. An improved approach to dealing with exposure to mixtures is to add the proportions only for compounds that adversely affect the same physiological system. For example, toxicants that cause respiratory irritation are separated from those that cause neurotoxicity or cardio-toxicity. Herein we analyze ISS air quality data according to toxicological groups with a view that this could be used for understanding any crew symptoms occurring at the time of the sample acquisition. In addition, this approach could be useful in post-flight longitudinal surveys where the flight surgeon may need to identify post-flight, follow-up medical studies because of on-orbit exposures that target specific physiological systems.

International Space Station Air Quality Assessed According to Toxicologically-Grouped Compounds

NASA Technical Reports Server (NTRS)

James, John T.; Limero, Tom; DeVera, Vanessa; Cheng, Patti; Hand, Jennifer; Macatangay, Ariel; Beck, Steve

2009-01-01

Scores of compounds are found in the International Space Station (ISS) atmospheric samples that are returned to the Johnson Space Center Toxicology Laboratory for analysis. Spacecraft Maximum Allowable Concentrations (SMACs) are set with the view that each compound is present as if there were no other compounds present. In order to apply SMACs to the interpretation of the analytical data, the toxicologist must employ some method of combining the potential effects of the aggregate of compounds found in the atmospheric samples. The simplest approach is to assume that each quantifiable compound has the potential for some effect in proportion to the applicable SMAC, and then add all the proportions. This simple paradigm disregards the fact that most compounds have potential to adversely affect only a few physiological systems, and their effects would be independent rather than additive. An improved approach to dealing with exposure to mixtures is to add the proportions only for compounds that adversely affect the same physiological system. For example, toxicants that cause respiratory irritation are separated from those that cause neurotoxicity or cardio-toxicity. Herein we analyze ISS air quality data according to toxicological groups with a view that this could be used for understanding any crew symptoms occurring at the time of the sample. In addition, this approach could be useful in post-flight longitudinal surveys where the flight surgeon may need to identify post-flight, follow-up medical studies because of on-orbit exposures that target specific physiological systems.

KENNEDY SPACE CENTER, FLA. - The Stafford-Covey Return to Flight Task Group (SCTG) visits the Columbia Debris Hangar . Chairing the task group are Richard O. Covey (third from right), former Space Shuttle commander, and Thomas P. Stafford (fourth from right), Apollo commander. Chartered by NASA Administrator Sean O’Keefe, the task group will perform an independent assessment of NASA’s implementation of the final recommendations by the Columbia Accident Investigation Board.

NASA Image and Video Library

2003-08-05

KENNEDY SPACE CENTER, FLA. - The Stafford-Covey Return to Flight Task Group (SCTG) visits the Columbia Debris Hangar . Chairing the task group are Richard O. Covey (third from right), former Space Shuttle commander, and Thomas P. Stafford (fourth from right), Apollo commander. Chartered by NASA Administrator Sean O’Keefe, the task group will perform an independent assessment of NASA’s implementation of the final recommendations by the Columbia Accident Investigation Board.

Cloning, purification, crystallization and preliminary crystallographic analysis of SecA from Enterococcus faecalis

DOE Office of Scientific and Technical Information (OSTI.GOV)

Meining, Winfried, E-mail: wim@csb.ki.se; Scheuring, Johannes; Fischer, Markus

2006-06-01

SecA ATPase from E. faecalis has been cloned, overexpressed, purified and crystallized. Crystals belong to space group C2 and diffract to 2.4 Å resolution. The gene coding for SecA from Enterococcus faecalis was cloned and overexpressed in Escherichia coli. In this protein, the lysine at position 6 was replaced by an asparagine in order to reduce sensitivity towards proteases. The modified protein was purified and crystallized. Crystals diffracting to 2.4 Å resolution were obtained using the vapour-diffusion technique. The crystals belong to the monoclinic space group C2, with unit-cell parameters a = 203.4, b = 49.8, c = 100.8 Å,more » α = γ = 90.0, β = 119.1°. A selenomethionine derivative was prepared and is currently being tested in crystallization trials.« less

Cloning, preparation and preliminary crystallographic studies of penicillin V acylase autoproteolytic processing mutants

DOE Office of Scientific and Technical Information (OSTI.GOV)

Chandra, P. Manish; Brannigan, James A., E-mail: jab@ysbl.york.ac.uk; Prabhune, Asmita

The production, crystallization and characterization of three inactive mutants of penicillin V acylase from B. sphaericus in their respective precursor and processed forms are reported. The space groups are different for the native enzyme and the mutants. The crystallization of three catalytically inactive mutants of penicillin V acylase (PVA) from Bacillus sphaericus in precursor and processed forms is reported. The mutant proteins crystallize in different primitive monoclinic space groups that are distinct from the crystal forms for the native enzyme. Directed mutants and clone constructs were designed to study the post-translational autoproteolytic processing of PVA. The catalytically inactive mutants willmore » provide three-dimensional structures of precursor PVA forms, plus open a route to the study of enzyme–substrate complexes for this industrially important enzyme.« less

Synthesis and characterization of 3-acetoxy-2-methyl-N-(phenyl)benzamide and 3-acetoxy-2-methyl-N-(4- methylphenyl)benzamide

NASA Astrophysics Data System (ADS)

Kırca, Başak Koşar; Çakmak, Şükriye; Kütük, Halil; Odabaşoğlu, Mustafa; Büyükgüngör, Orhan

2018-01-01

This study treats about two successfully synthesized secondary amide compounds 3-Acetoxy-2-methyl-N-(phenyl)benzamide, I and 3-Acetoxy-2-methyl-N-(4-methylphenyl)benzamide, II. Compounds were characterized by FTIR, 1H NMR, 13C NMR and X-ray single crystal diffraction analysis techniques. Single crystal X-ray diffraction analyses show that while I crystallized in the orthorhombic system with space group Pbca, II crystallized in the triclinic system with space group P-1 and the asymmetric unit of II consists of two crystallographically independent molecules. Lattice constants are a = 7.9713 (3) Å, b = 9.5059 (3) Å, c = 37.1762 (2) Å, Z = 8 for I and a = 7.5579 (8) Å, b = 8.8601 (8) Å, c = 23.363 (3) Å, α = 97.011 (9) °, β = 96.932 (9)°, γ = 90.051 (8)°, Z = 4 for II. Crystallographic studies also show that the supramolecular structures were stabilized by intramolecular, intermolecular hydrogen bonds and Csbnd H … π interactions for both compounds. Characteristic amide bonds were observed in IR and NMR spectra.

Electron microscope studies of nano-domain structures in Ru-based magneto-superconductors: RuSr(2)Gd(1.5)Ce(0.5)Cu(2)O(10-delta) (Ru-1222) and RuSr(2)GdCu(2)O(8) (Ru-1212).

PubMed

Yokosawa, Tadahiro; Awana, V P S Veer Pal Singh; Kimoto, Koji; Takayama-Muromachi, Eiji; Karppinen, Maarit; Yamauchi, Hisao; Matsui, Yoshio

2004-01-01

Microstructures of the RuSr(2)Gd(1.5)Ce(0.5)Cu(2)O(10-delta) (Ru-1222) and RuSr(2)GdCu(2)O(8) (Ru-1212) magneto-superconductors have been investigated by using selected-area electron diffraction, convergent-beam electron diffraction, dark-field electron microscopy and high-resolution electron microscopy at room temperature. Both Ru-1212 and Ru-1222 consist of nm-size domains stacked along the [Formula: see text] direction, where the domains are formed by two types of superstructures due to ordering of rotated RuO(6) octahedra about the c-axis. In Ru-1212, both primitive-and body-centered tetragonal superstructures (the possible space groups: P4/mbm and I4/mcm) are derived to form the corresponding nm-domains. It is of great interest that Ru-1212 consists of domains of two crystallographically different superstructures, while the similar domains observed in Ru-1222 have crystallographically identical superstructure with an orthorhombic symmetry (possible space group: Aeam), related by 90 degrees rotation around the c-axis (Yokosawa et al., 2003, submitted for publication).

Crystallographic control of surface structure on the sectoral zoning of iron in a diopside from Orford nickel mine (Quebec), Canada

NASA Astrophysics Data System (ADS)

Paquette, J.; Zangooi, A.; Thornton, K.

2004-05-01

The influence of surface structure on partitioning between mineral and melt (or solution) has been noted by other workers in a handful of minerals, including calcite, dolomite, apatite, topaz and diamond. Each one of these minerals displays at least one crystallographic face where steps present during crystal growth are not equivalent by symmetry. When this is the case, sectors grown at the edge of these steps commonly show differential incorporation of minor or trace elements. In the diopside investigated here, electron probe microanalyses performed on the as-grown (100) surface of several crystals show concentric and sectoral zoning defined by variations in Fe content. Atomic force microscopy (AFM) was used to study the surfaces of the three crystallographic forms present on the diopside crystals, with the goal of relating the compositional zoning to the surface structure of the faces. The dominant {100} faces are covered with growth hillocks consisting of four vicinal faces defined by steps parallel to [010] and [001]. The steps are often bunched into macrosteps and the resulting hillocks are visible optically. The steps along the two crystallographic directions show significant differences in straightness and smoothness that indicate non-equivalent kinetics. The wavier steps correspond to Fe-enriched areas within the {100} sectors. The {010} faces, next in morphological importance, are dominated by a single step orientation and show no differential incorporation. They display topography related to polysynthetic twinning. The {110} faces are much smaller and very few show resolvable steps. Sector zoning (i.e. diffential partitioning among non-equivalent crystallographic faces) has been described in the past from pyroxenes. Explanations have invoked either differences in surface structure among non-equivalent faces or their unequal growth rates. This particular occurrence indicates that trace element incorporation is, in fact, highly site-specific and that

Quantum groups, roots of unity and particles on quantized Anti-de Sitter space

DOE Office of Scientific and Technical Information (OSTI.GOV)

Steinacker, Harold

1997-05-23

Quantum groups in general and the quantum Anti-de Sitter group U q(so(2,3)) in particular are studied from the point of view of quantum field theory. The author shows that if q is a suitable root of unity, there exist finite-dimensional, unitary representations corresponding to essentially all the classical one-particle representations with (half) integer spin, with the same structure at low energies as in the classical case. In the massless case for spin ≥ 1, "naive" representations are unitarizable only after factoring out a subspace of "pure gauges", as classically. Unitary many-particle representations are defined, with the correct classical limit. Furthermore,more » the author identifies a remarkable element Q in the center of U q(g), which plays the role of a BRST operator in the case of U q(so(2,3)) at roots of unity, for any spin ≥ 1. The associated ghosts are an intrinsic part of the indecomposable representations. The author shows how to define an involution on algebras of creation and anihilation operators at roots of unity, in an example corresponding to non-identical particles. It is shown how nonabelian gauge fields appear naturally in this framework, without having to define connections on fiber bundles. Integration on Quantum Euclidean space and sphere and on Anti-de Sitter space is studied as well. The author gives a conjecture how Q can be used in general to analyze the structure of indecomposable representations, and to define a new, completely reducible associative (tensor) product of representations at roots of unity, which generalizes the standard "truncated" tensor product as well as many-particle representations.« less

Crystal Data

National Institute of Standards and Technology Data Gateway

SRD 3 NIST Crystal Data (PC database for purchase)   NIST Crystal Data contains chemical, physical, and crystallographic information useful to characterize more than 237,671 inorganic and organic crystalline materials. The data include the standard cell parameters, cell volume, space group number and symbol, calculated density, chemical formula, chemical name, and classification by chemical type.

An overview on the Space Weather in Latin America: from Space Research to Space Weather and its Forecast

NASA Astrophysics Data System (ADS)

De Nardin, C. M.; Gonzalez-Esparza, A.; Dasso, S.

2015-12-01

We present an overview on the Space Weather in Latin America, highlighting the main findings from our review the recent advances in the space science investigations in Latin America focusing in the solar-terrestrial interactions, modernly named space weather, which leaded to the creation of forecast centers. Despite recognizing advances in the space research over the whole Latin America, this review is restricted to the evolution observed in three countries (Argentina, Brazil and Mexico) only, due to the fact that these countries have recently developed operational center for monitoring the space weather. The work starts with briefly mentioning the first groups that started the space science in Latin America. The current status and research interest of such groups are then described together with the most referenced works and the challenges for the next decade to solve space weather puzzles. A small inventory of the networks and collaborations being built is also described. Finally, the decision process for spinning off the space weather prediction centers from the space science groups is reported with an interpretation of the reason/opportunities that lead to it. Lastly, the constraints for the progress in the space weather monitoring, research, and forecast are listed with recommendations to overcome them.

Expression, crystallization and preliminary X-ray crystallographic analyses of two N-terminal acetyltransferase-related proteins from Thermoplasma acidophilum

DOE Office of Scientific and Technical Information (OSTI.GOV)

Han, Sang Hee; Ha, Jun Yong; Kim, Kyoung Hoon

2006-11-01

An N-terminal acetyltransferase ARD1 subunit-related protein (Ta0058) and an N-terminal acetyltransferase-related protein (Ta1140) from T. acidophilum were crystallized. X-ray diffraction data were collected to 2.17 and 2.40 Å, respectively. N-terminal acetylation is one of the most common protein modifications in eukaryotes, occurring in approximately 80–90% of cytosolic mammalian proteins and about 50% of yeast proteins. ARD1 (arrest-defective protein 1), together with NAT1 (N-acetyltransferase protein 1) and possibly NAT5, is responsible for the NatA activity in Saccharomyces cerevisiae. In mammals, ARD1 is involved in cell proliferation, neuronal development and cancer. Interestingly, it has been reported that mouse ARD1 (mARD1{sup 225}) mediatesmore » ∊-acetylation of hypoxia-inducible factor 1α (HIF-1α) and thereby enhances HIF-1α ubiquitination and degradation. Here, the preliminary X-ray crystallographic analyses of two N-terminal acetyltransferase-related proteins encoded by the Ta0058 and Ta1140 genes of Thermoplasma acidophilum are reported. The Ta0058 protein is related to an N-terminal acetyltransferase complex ARD1 subunit, while Ta1140 is a putative N-terminal acetyltransferase-related protein. Ta0058 shows 26% amino-acid sequence identity to both mARD1{sup 225} and human ARD1{sup 235}.The sequence identity between Ta0058 and Ta1140 is 28%. Ta0058 and Ta1140 were overexpressed in Escherichia coli fused with an N-terminal purification tag. Ta0058 was crystallized at 297 K using a reservoir solution consisting of 0.1 M sodium acetate pH 4.6, 8%(w/v) polyethylene glycol 4000 and 35%(v/v) glycerol. X-ray diffraction data were collected to 2.17 Å. The Ta0058 crystals belong to space group P4{sub 1} (or P4{sub 3}), with unit-cell parameters a = b = 49.334, c = 70.384 Å, α = β = γ = 90°. The asymmetric unit contains a monomer, giving a calculated crystal volume per protein weight (V{sub M}) of 2.13 Å{sup 3} Da{sup −1} and a solvent

Crystallographic structure and superconductive properties of Nb-Ti films with an artificially layered structure

DOE Office of Scientific and Technical Information (OSTI.GOV)

Sato, N.

1990-06-15

Artificially layered niobium-titanium (Nb-Ti) films with various thickness ratios (3/1--1/3) and periodicities (2--100 A) are made in an argon or in a mixed argon/nitrogen atmosphere by a dc magnetron sputtering method. Films with small periodicities (less than 30 A) have an artificial superlattice structure (ASL) with crystallographic coherence between constituent layers, where Nb and Ti grow epitaxially on the closest planes. The crystallographic structures of films are bcc with the (110) plane parallel to the film for films with the same or a thicker Nb layer than a Ti layer, and hcp with the (001) plane parallel to the filmmore » for films with a thinner Nb layer than a Ti layer. Films with large periodicities have an artificial superstructure (ASS) with only periodic stacking of constituent layers. Films deposited in the Ar/N atmosphere also have the artificially layered structures of ASL or ASS. The artificially layered structure is thermally stable at temperatures up to 500 {degree}C. The superconducting properties of the films depend strongly on the periodicity and thickness ratio of Nb and Ti layers. The dependence of the transition temperature on the periodicity and thickness ratio is qualitatively explained by a proximity effect with a three-region model. Films with periodicities less than 20 A, composed of the same or a thicker Nb layer than a Ti layer, show high transition temperatures (above 9.3 K). The highest {ital T}{sub {ital c}} of about 13.6 K is obtained in the film composed of monatomic layers of constituents deposited in an Ar atmosphere including 30 vol % N.« less

Kent in space: Cosmic dust to space debris

NASA Astrophysics Data System (ADS)

McDonnell, J. A. M.

1994-10-01

The dusty heritage of the University of Kent's Space Group commenced at Jodrell Bank, Cheshire, U.K., the home of the largest steerable radio telescope. While Professor Bernard Lovell's 250 ft. diameter telescope was used to command the U.S. deep space Pioneer spacecraft, Professor Tony McDonnell, as a research student in 1960, was developing a space dust detector for the US-UK Ariel program. It was successful. With a Ph.D. safely under the belt, it seemed an inevitable step to go for the next higher degree, a B.T.A.] Two years with NASA at Goddard Space Flight Center, Greenbelt, provided excellent qualifications for such a graduation ('Been to America'). A spirited return to the University of Kent at Canterbury followed, to one of the green field UK University sites springing from the Robbins Report on Higher Education. Swimming against the current of the brain drain, and taking a very considerable reduction in salary, it was with some disappointment that he found that the UK Premier Harold Wilson's 'white-hot technological revolution' never quite seemed to materialize in terms of research funding] Research expertise, centered initially on cosmic dust, enlarged to encompass planetology during the Apollo program, and rightly acquired international acclaim, notching up a history of space missions over 25 years. The group now comprises 38 people supported by four sources: the government's Research Councils, the University, the Space Agencies and Industry. This paper describes the thrust of the group's Research Plan in Space Science and Planetology; not so much based on existing international space missions, but more helping to shape the direction and selection of space missions ahead.

Synopsis of the Review on Space Weather in Latin America: Space Science, Research Networks and Space Weather Center

NASA Astrophysics Data System (ADS)

Denardini, Clezio Marcos; Dasso, Sergio; Gonzalez-Esparza, Americo

2016-07-01

The present work is a synopsis of a three-part review on space weather in Latin America. The first paper (part 1) comprises the evolution of several Latin American institutions investing in space science since the 1960's, focusing on the solar-terrestrial interactions, which today is commonly called space weather. Despite recognizing advances in space research in all of Latin America, this part 1 is restricted to the development observed in three countries in particular (Argentina, Brazil and Mexico), due to the fact that these countries have recently developed operational centers for monitoring space weather. The review starts with a brief summary of the first groups to start working with space science in Latin America. This first part of the review closes with the current status and the research interests of these groups, which are described in relation to the most significant works and challenges of the next decade in order to aid in the solving of space weather open issues. The second paper (part 2) comprises a summary of scientific challenges in space weather research that are considered to be open scientific questions and how they are being addressed in terms of instrumentation by the international community, including the Latin American groups. We also provide an inventory of the networks and collaborations being constructed in Latin America, including details on the data processing, capabilities and a basic description of the resulting variables. These instrumental networks currently used for space science research are gradually being incorporated into the space weather monitoring data pipelines as their data provides key variables for monitoring and forecasting space weather, which allow these centers to monitor space weather and issue warnings and alerts. The third paper (part 3) presents the decision process for the spinning off of space weather prediction centers from space science groups with our interpretation of the reason/opportunities that leads to

Managing the space sciences

NASA Technical Reports Server (NTRS)

1995-01-01

In April 1994 the National Research Council received a request from NASA that the NRC's Space Studies Board provide guidance on questions relating to the management of NASA's programs in the space sciences. The issues raised in the request closely reflect questions posed in the agency's fiscal year 1994 Senate appropriations report. These questions included the following: Should all the NASA space science programs be gathered into a 'National Institute for Space Science'? What other organizational changes might be made to improve the coordination and oversight of NASA space science programs? What processes should be used for establishing interdisciplinary science priorities based on scientific merit and other criteria, while ensuring opportunities for newer fields and disciplines to emerge? And what steps could be taken to improve utilization of advanced technologies in future space scienc missions? This report details the findings of the Committee on the Future of Space Science (FOSS) and its three task groups: the Task Group on Alternative Organizations, Task Group on Research Prioritization, and the Task Group on Technology.

Themed Space

ERIC Educational Resources Information Center

Lynch, Christopher O.

2010-01-01

This article presents a classroom activity that introduces students to the concept of themed space. Students learn to think critically about the spaces they encounter on a regular basis by analyzing existing spaces and by working in groups to create their own themed space. This exercise gives students the chance to see the relevance of critical…

Group Dynamics as a Critical Component of Successful Space Exploration: Conceptual Theory and Insights from the Biosphere 2 Closure Experiment

NASA Astrophysics Data System (ADS)

Nelson, Mark; Allen, John P.

As space exploration and eventually habitation achieves longer durations, successfully managing group dynamics of small, physically isolated groups will become vital. The paper summarizes important underlying research and conceptual theory and how these manifested in a well-documented example: the closure experiments of Biosphere 2. Key research breakthroughs in discerning the operation of small human groups comes from the pioneering work of W.R. Bion. He discovered two competing modalities of behavior. The first is the “task-oriented” or work group governed by shared acceptance of goals, reality-thinking in relation to time, resources and rational, and intelligent management of challenges presented. The opposing, usually unconscious, modality is what Bion called the “basic-assumption” group and alternates between three “group animal” groups: dependency/kill the leader; fight/flight and pairing. If not dealt with, these dynamics work to undermine and defeat the conscious task group’s goal achievement. The paper discusses crew training and selection, various approaches to structuring the work and hierarchy of the group, the importance of contact with a larger population through electronic communication and dealing with the “us-them” syndrome frequently observed between crew and Mission Control. The experience of the first two year closure of Biosphere 2 is drawn on in new ways to illustrate vicissitudes and management of group dynamics especially as both the inside team of biospherians and key members of Mission Control had training in working with group dynamics. Insights from that experience may help mission planning so that future groups in space cope successfully with inherent group dynamics challenges that arise.

Identification of N-ethylmethylamine as a novel scaffold for inhibitors of soluble epoxide hydrolase by crystallographic fragment screening.

PubMed

Amano, Yasushi; Tanabe, Eiki; Yamaguchi, Tomohiko

2015-05-15

Soluble epoxide hydrolase (sEH) is a potential target for the treatment of inflammation and hypertension. X-ray crystallographic fragment screening was used to identify fragment hits and their binding modes. Eight fragment hits were identified via soaking of sEH crystals with fragment cocktails, and the co-crystal structures of these hits were determined via individual soaking. Based on the binding mode, N-ethylmethylamine was identified as a promising scaffold that forms hydrogen bonds with the catalytic residues of sEH, Asp335, Tyr383, and Tyr466. Compounds containing this scaffold were selected from an in-house chemical library and assayed. Although the starting fragment had a weak inhibitory activity (IC50: 800μM), we identified potent inhibitors including 2-({[2-(adamantan-1-yl)ethyl]amino}methyl)phenol exhibiting the highest inhibitory activity (IC50: 0.51μM). This corresponded to a more than 1500-fold increase in inhibitory activity compared to the starting fragment. Co-crystal structures of the hit compounds demonstrate that the binding of N-ethylmethylamine to catalytic residues is similar to that of the starting fragment. We therefore consider crystallographic fragment screening to be appropriate for the identification of weak but promising fragment hits. Copyright © 2015 Elsevier Ltd. All rights reserved.

Use of multiple picosecond high-mass molecular dynamics simulations to predict crystallographic B-factors of folded globular proteins.

PubMed

Pang, Yuan-Ping

2016-09-01

Predicting crystallographic B-factors of a protein from a conventional molecular dynamics simulation is challenging, in part because the B-factors calculated through sampling the atomic positional fluctuations in a picosecond molecular dynamics simulation are unreliable, and the sampling of a longer simulation yields overly large root mean square deviations between calculated and experimental B-factors. This article reports improved B-factor prediction achieved by sampling the atomic positional fluctuations in multiple picosecond molecular dynamics simulations that use uniformly increased atomic masses by 100-fold to increase time resolution. Using the third immunoglobulin-binding domain of protein G, bovine pancreatic trypsin inhibitor, ubiquitin, and lysozyme as model systems, the B-factor root mean square deviations (mean ± standard error) of these proteins were 3.1 ± 0.2-9 ± 1 Å 2 for Cα and 7.3 ± 0.9-9.6 ± 0.2 Å 2 for Cγ, when the sampling was done for each of these proteins over 20 distinct, independent, and 50-picosecond high-mass molecular dynamics simulations with AMBER forcefield FF12MC or FF14SB. These results suggest that sampling the atomic positional fluctuations in multiple picosecond high-mass molecular dynamics simulations may be conducive to a priori prediction of crystallographic B-factors of a folded globular protein.

Space station needs, attributes and architectural options study commercialization working group briefing

NASA Technical Reports Server (NTRS)

1983-01-01

The benefits for each of the following commercial areas was investigated: communications, remote sensing, materials processing in space, low Earth orbit (LEO) satellite assembly, testing, and servicing, and space tourism. In each case, where economic benefits are derived, the costs for accomplishing tasks with the Space Station are compared with the cost with the Space Transportation System only.

Influence of crystallographic texture in X70 pipeline steels on toughness anisotropy and delamination

NASA Astrophysics Data System (ADS)

Al-Jabr, Haytham M.

The effects of microstructure and crystallographic texture in four commercially-produced API X70 pipeline steels and their relation to planar anisotropy of toughness and delamination were evaluated. The experimental steels were processed through either a hot strip mill, a Steckel mill, or a compact strip mill. Different processing routes were selected to obtain plates with potential variations in the microstructure and anisotropic characteristics. Tensile and Charpy impact testing were used to evaluate the mechanical properties in three orientations: longitudinal (L), transverse (T) and diagonal (D) with respect to the rolling direction to evaluate mechanical property anisotropy. The yield and tensile strengths were higher in the T orientation and toughness was lower in the D orientation for all plates. Delamination was observed in some of the ductile fracture surfaces of the impact samples. To further study the splitting behavior and effects on impact toughness, a modified impact test (MCVN) specimen with side grooves was designed to intensify induced stresses parallel to the notch root and thus facilitate evaluation of delamination. Scanning electron microscopy combined with electron backscattered diffraction (EBSD) were used to evaluate the grain size, microstructural constituents, and crystallographic texture to determine the factors leading to delamination and the anisotropy in toughness. The ferrite grain size is mainly responsible for the differences in DBTTs between the L and T orientations. The higher DBTT in the D orientation observed in pipeline steels is attributed to crystallographic texture. The higher DBTT in the D direction is due to the higher volume fraction of grains having their {100} planes parallel or close to the primary fracture plane for the D orientation. An equation based on a new "brittleness parameter," based on an assessment of grain orientations based on EBSD data, was developed to predict the changes in DBTTs with respect to sample

Giant voltage-controlled magnetic anisotropy effect in a crystallographically strained CoFe system

NASA Astrophysics Data System (ADS)

Kato, Yushi; Yoda, Hiroaki; Saito, Yoshiaki; Oikawa, Soichi; Fujii, Keiko; Yoshiki, Masahiko; Koi, Katsuhiko; Sugiyama, Hideyuki; Ishikawa, Mizue; Inokuchi, Tomoaki; Shimomura, Naoharu; Shimizu, Mariko; Shirotori, Satoshi; Altansargai, Buyandalai; Ohsawa, Yuichi; Ikegami, Kazutaka; Tiwari, Ajay; Kurobe, Atsushi

2018-05-01

We experimentally demonstrate a giant voltage-controlled magnetic anisotropy (VCMA) coefficient in a crystallographically strained CoFe layer (∼15 monolayers in thickness) in a MgO/CoFe/Ir system. We observed a strong applied voltage dependence of saturation field and an asymmetric concave behavior with giant VCMA coefficients of ‑758 and 1043 fJ V‑1 m‑1. The result of structural analysis reveals epitaxial growth in MgO/CoFe/Ir layers and the orientation relationship MgO(001)[110] ∥ CoFe(001)[100] ∥ Ir(001)[110]. The CoFe layer has a bcc structure and a tetragonal distortion due to the lattice mismatch; therefore, the CoFe layer has a large perpendicular magnetic anisotropy.

Size and Crystallographic Orientation Effects on the Mechanical Behavior of 4H-SiC Micro-/nano-pillars

NASA Astrophysics Data System (ADS)

Guo, Xiaolei; Guo, Qiang; Li, Zhiqiang; Fan, Genlian; Xiong, Ding-Bang; Su, Yishi; Zhang, Jie; Tan, Zhanqiu; Guo, Cuiping; Zhang, Di

2018-02-01

Single crystalline 4H-SiC micro-/nano-pillars of various sizes and different crystallographic orientations were fabricated and tested by uniaxial compression. The pillars with zero shear stress resolved on the basal slip system were found to fracture in a brittle manner without showing significant size dependence, while the pillars with non-zero resolved shear stress showed a "smaller is stronger" behavior and a jerky plastic flow. These observations were interpreted by homogeneous dislocation nucleation and dislocation glide on the basal plane.

Using cryoEM Reconstruction and Phase Extension to Determine Crystal Structure of Bacteriophage $${\\Phi}$$6 Major Capsid Protein

DOE Office of Scientific and Technical Information (OSTI.GOV)

Nemecek, Daniel; Plevka, Pavel; Boura, Evzen

2013-11-29

Bacteriophagemore » $${\\Phi}$$6 is a double-stranded RNA virus that has been extensively studied as a model organism. In this paper we describe structure determination of $${\\Phi}$$6 major capsid protein P1. The protein crystallized in base centered orthorhombic space group C2221. Matthews’s coefficient indicated that the crystals contain from four to seven P1 subunits in the crystallographic asymmetric unit. The self-rotation function had shown presence of fivefold axes of non-crystallographic symmetry in the crystals. Thus, electron density map corresponding to a P1 pentamer was excised from a previously determined cryoEM reconstruction of the $${\\Phi}$$6 procapsid at 7 Å resolution and used as a model for molecular replacement. The phases for reflections at higher than 7 Å resolution were obtained by phase extension employing the fivefold non-crystallographic symmetry present in the crystal. Lastly, the averaged 3.6 Å-resolution electron density map was of sufficient quality to allow model building.« less

Production, purification, crystallization and preliminary X-ray analysis of adeno-associated virus serotype 8

DOE Office of Scientific and Technical Information (OSTI.GOV)

Lane, Michael Douglas; Nam, Hyun-Joo; Padron, Eric

2005-06-01

The production, purification, crystallization and preliminary X-ray crystallographic analysis of adeno-associated virus serotype 8 is reported. Adeno-associated viruses (AAVs) are actively being developed for clinical gene-therapy applications and the efficiencies of the vectors could be significantly improved by a detailed understanding of their viral capsid structures and the structural determinants of their tissue-transduction interactions. AAV8 is ∼80% identical to the more widely studied AAV2, but its liver-transduction efficiency is significantly greater than that of AAV2 and other serotypes. The production, purification, crystallization and preliminary X-ray crystallographic analysis of AAV8 viral capsids are reported. The crystals diffract X-rays to 3.0 Åmore » resolution using synchrotron radiation and belong to the hexagonal space group P6{sub 3}22, with unit-cell parameters a = 257.5, c = 443.5 Å. The unit cell contains two viral particles, with ten capsid viral protein monomers per crystallographic asymmetric unit.« less

Detailed characterization of thermal expansion tensor in monoclinic K Re(WO 4) 2 (where Re = Gd, Y, Lu, Yb)

NASA Astrophysics Data System (ADS)

Loiko, P. A.; Yumashev, K. V.; Kuleshov, N. V.; Rachkovskaya, G. E.; Pavlyuk, A. A.

2011-11-01

Linear thermal expansion coefficients αT were measured in monoclinic potassium (rare-earth) double tungstates K Re(WO 4) 2 ( Re = Gd, Y, Lu, Yb) by a dilatometric technique in the directions of a1, b1, c1∗ crystallographic axes (I2/c space group) and optical indicatrix axes Nm and Ng. Thermal expansion tensor αij was evaluated in the { Nm, Np, Ng} frame and then diagonalized. The orientation of corresponding frame {Xi'} with respect to crystallographic and optical indicatrix frames was determined, considering two different crystallographic settings (C2/c and I2/c). Potassium lutetium tungstate KLu(WO 4) 2 was found to possess the lower thermal expansion anisotropy among K Re(WO 4) 2 family. Athermal orientations of laser elements were proposed for K Re(WO 4) 2-based lasers under diode pumping, taking into account temperature dependence of the refractive index and bulging of crystal end faces.

KENNEDY SPACE CENTER, FLA. - In the Columbia Debris Hangar, members of the Stafford-Covey Return to Flight Task Group (SCTG) look at tiles recovered. Chairing the task group are Richard O. Covey, former Space Shuttle commander, and Thomas P. Stafford (center), Apollo commander. Chartered by NASA Administrator Sean O’Keefe, the task group will perform an independent assessment of NASA’s implementation of the final recommendations by the Columbia Accident Investigation Board.

NASA Image and Video Library

2003-08-05

KENNEDY SPACE CENTER, FLA. - In the Columbia Debris Hangar, members of the Stafford-Covey Return to Flight Task Group (SCTG) look at tiles recovered. Chairing the task group are Richard O. Covey, former Space Shuttle commander, and Thomas P. Stafford (center), Apollo commander. Chartered by NASA Administrator Sean O’Keefe, the task group will perform an independent assessment of NASA’s implementation of the final recommendations by the Columbia Accident Investigation Board.

KENNEDY SPACE CENTER, FLA. - In the Columbia Debris Hangar, members of the Stafford-Covey Return to Flight Task Group (SCTG) inspect some of the debris. Chairing the task group are Richard O. Covey, former Space Shuttle commander, and Thomas P. Stafford (fourth from left), Apollo commander. Chartered by NASA Administrator Sean O’Keefe, the task group will perform an independent assessment of NASA’s implementation of the final recommendations by the Columbia Accident Investigation Board.

NASA Image and Video Library

2003-08-05

KENNEDY SPACE CENTER, FLA. - In the Columbia Debris Hangar, members of the Stafford-Covey Return to Flight Task Group (SCTG) inspect some of the debris. Chairing the task group are Richard O. Covey, former Space Shuttle commander, and Thomas P. Stafford (fourth from left), Apollo commander. Chartered by NASA Administrator Sean O’Keefe, the task group will perform an independent assessment of NASA’s implementation of the final recommendations by the Columbia Accident Investigation Board.

SpaceNet: Modeling and Simulating Space Logistics

NASA Technical Reports Server (NTRS)

Lee, Gene; Jordan, Elizabeth; Shishko, Robert; de Weck, Olivier; Armar, Nii; Siddiqi, Afreen

2008-01-01

This paper summarizes the current state of the art in interplanetary supply chain modeling and discusses SpaceNet as one particular method and tool to address space logistics modeling and simulation challenges. Fundamental upgrades to the interplanetary supply chain framework such as process groups, nested elements, and cargo sharing, enabled SpaceNet to model an integrated set of missions as a campaign. The capabilities and uses of SpaceNet are demonstrated by a step-by-step modeling and simulation of a lunar campaign.

HRTEM Analysis of Crystallographic Defects in CdZnTe Single Crystal

NASA Astrophysics Data System (ADS)

Yasar, Bengisu; Ergunt, Yasin; Kabukcuoglu, Merve Pinar; Parlak, Mehmet; Turan, Rasit; Kalay, Yunus Eren

2018-01-01

In recent years, CdZnTe has attracted much attention due to its superior electrical and structural properties for room-temperature operable gamma and x-ray detectors. However, CdZnTe (CZT) material has often suffered from crystallographic defects encountered during the growth and post-growth processes. The identification and structural characterization of these defects is crucial to synthesize defect-free CdZnTe single crystals. In this study, Cd0.95 Zn0.05 Te single crystals were grown using a three-zone vertical Bridgman system. The single crystallinity of the material was ensured by using x-ray diffraction measurements. High-resolution electron microscopy (HRTEM) was used to characterize the nano-scale defects on the CdZnTe matrix. The linear defects oriented along the ⟨211⟩ direction were examined by transmission electron microscopy (TEM) and the corresponding HRTEM image simulations were performed by using a quantitative scanning TEM simulation package.

An outline of the review on space weather in Latin America: space science, research networks and space weather center

NASA Astrophysics Data System (ADS)

De Nardin, C. M.; Dasso, S.; Gonzalez-Esparza, A.

2016-12-01

The present work is an outline of a three-part review on space weather in Latin America. The first paper (part 1) comprises the evolution of several Latin American institutions investing in space science since the 1960's, focusing on the solar-terrestrial interactions, which today is commonly called space weather. Despite recognizing advances in space research in all of Latin America, this part 1 is restricted to the development observed in three countries in particular (Argentina, Brazil and Mexico), due to the fact that these countries have recently developed operational centers for monitoring space weather. The review starts with a brief summary of the first groups to start working with space science in Latin America. This first part of the review closes with the current status and the research interests of these groups, which are described in relation to the most significant works and challenges of the next decade in order to aid in the solving of space weather open issues. The second paper (part 2) comprises a summary of scientific challenges in space weather research that are considered to be open scientific questions and how they are being addressed in terms of instrumentation by the international community, including the Latin American groups. We also provide an inventory of the networks and collaborations being constructed in Latin America, including details on the data processing, capabilities and a basic description of the resulting variables. These instrumental networks currently used for space science research are gradually being incorporated into the space weather monitoring data pipelines as their data provides key variables for monitoring and forecasting space weather, which allow these centers to monitor space weather and issue warnings and alerts. The third paper (part 3) presents the decision process for the spinning off of space weather prediction centers from space science groups with our interpretation of the reason/opportunities that leads to

Sterically Hindered Chiral Organometallic Complexes: AN X-Ray Crystallographic, NMR Spectroscopic and Ehmo Study.

NASA Astrophysics Data System (ADS)

Malisza, Krisztina Laura

Sterically crowded organometallic complexes present fascinating problems of structure and molecular dynamics. Tetrahedral clusters such as (RCequivCR ^')rm(C_5H_5)_2M _2(CO)_4, where M = Mo or W, crystallize in conformations possessing three terminal carbonyls while the fourth is semi-bridging. However, these ligands undergo a rapid exchange process which can be followed by variable -temperature NMR spectroscopy. When the R substituent is derived from a chiral natural product, the low temperature NMR spectra reveal the presence of diastereomers which are interconvertible via rotations of the organometallic vertices. The fluxional behaviour of tetrahedral clusters containing such vertices as Co(CO)_3, Fe(CO)_3 or rm(C_5H _5)Mo(CO)_2 can be rationalized by means of molecular orbital calculations at the extended Huckel level of approximation. These studies show that the barriers to vertex rotation can usually be traced to one principal orbital interaction in each case. However, in rm(C_5H_5)_2Mo_2(CO) _4(R-CequivC-R) clusters, the barriers are primarily steric in character. The ability of transition metal clusters to delocalize electronic charge is well known and, in principle, could be used to stabilize intermediates of biochemical significance. Treatment of 2-methylcyclopentanone with an alkyne anion was carried out in order to generate 1-alkynyl-2-methylcyclopentanols in which the methyl and alkynyl groups are trans diaxial; the aim was to mimic the "D"-ring of the steroidal contraceptive mestranol. In fact, the major epimer was the one in which the methyl and alkynyl substituents were disposed in a cis manner. The conformation of 2-methyl-1-phenylethynylcyclopentanol 47 was elucidated by two-dimensional NMR techniques. Moreover, the structure of 47 and also of its rm Co _2(CO)_6 derivative have been determined crystallographically. Protonation of the dicobalt or dimolybdenum complexes of 47 lead to stable cations; treatment of these cations with nucleophiles

Screening of matrix metalloproteinases available from the protein data bank: insights into biological functions, domain organization, and zinc binding groups.

PubMed

Nicolotti, Orazio; Miscioscia, Teresa Fabiola; Leonetti, Francesco; Muncipinto, Giovanni; Carotti, Angelo

2007-01-01

A total of 142 matrix metalloproteinase (MMP) X-ray crystallographic structures were retrieved from the Protein Data Bank (PDB) and analyzed by an automated and efficient routine, developed in-house, with a series of bioinformatic tools. Highly informative heat maps and hierarchical clusterograms provided a reliable and comprehensive representation of the relationships existing among MMPs, enlarging and complementing the current knowledge in the field. Multiple sequence and structural alignments permitted better location and display of key MMP motifs and quantification of the residue consensus at each amino acid position in the most critical binding subsites of MMPs. The MMP active site consensus sequences, the C-alpha root-mean-square deviation (RMSd) analysis of diverse enzymatic subsites, and the examination of the chemical nature, binding topologies, and zinc binding groups (ZBGs) of ligands extracted from crystallographic complexes provided useful insights on the structural arrangements of the most potent MMP inhibitors.

Accurate Nanoscale Crystallography in Real-Space Using Scanning Transmission Electron Microscopy.

PubMed

Dycus, J Houston; Harris, Joshua S; Sang, Xiahan; Fancher, Chris M; Findlay, Scott D; Oni, Adedapo A; Chan, Tsung-Ta E; Koch, Carl C; Jones, Jacob L; Allen, Leslie J; Irving, Douglas L; LeBeau, James M

2015-08-01

Here, we report reproducible and accurate measurement of crystallographic parameters using scanning transmission electron microscopy. This is made possible by removing drift and residual scan distortion. We demonstrate real-space lattice parameter measurements with <0.1% error for complex-layered chalcogenides Bi2Te3, Bi2Se3, and a Bi2Te2.7Se0.3 nanostructured alloy. Pairing the technique with atomic resolution spectroscopy, we connect local structure with chemistry and bonding. Combining these results with density functional theory, we show that the incorporation of Se into Bi2Te3 causes charge redistribution that anomalously increases the van der Waals gap between building blocks of the layered structure. The results show that atomic resolution imaging with electrons can accurately and robustly quantify crystallography at the nanoscale.

Hubble Space Telescope Snapshot Search for Planetary Nebulae in Globular Clusters of the Local Group

NASA Astrophysics Data System (ADS)

Bond, Howard E.

2015-04-01

Single stars in ancient globular clusters (GCs) are believed incapable of producing planetary nebulae (PNs), because their post-asymptotic-giant-branch evolutionary timescales are slower than the dissipation timescales for PNs. Nevertheless, four PNs are known in Galactic GCs. Their existence likely requires more exotic evolutionary channels, including stellar mergers and common-envelope binary interactions. I carried out a snapshot imaging search with the Hubble Space Telescope (HST) for PNs in bright Local Group GCs outside the Milky Way. I used a filter covering the 5007 Å nebular emission line of [O iii], and another one in the nearby continuum, to image 66 GCs. Inclusion of archival HST frames brought the total number of extragalactic GCs imaged at 5007 Å to 75, whose total luminosity slightly exceeds that of the entire Galactic GC system. I found no convincing PNs in these clusters, aside from one PN in a young M31 cluster misclassified as a GC, and two PNs at such large angular separations from an M31 GC that membership is doubtful. In a ground-based spectroscopic survey of 274 old GCs in M31, Jacoby et al. found three candidate PNs. My HST images of one of them suggest that the [O iii] emission actually arises from ambient interstellar medium rather than a PN; for the other two candidates, there are broadband archival UV HST images that show bright, blue point sources that are probably the PNs. In a literature search, I also identified five further PN candidates lying near old GCs in M31, for which follow-up observations are necessary to confirm their membership. The rates of incidence of PNs are similar, and small but nonzero, throughout the GCs of the Local Group. Based on observations with the NASA/ESA Hubble Space Telescope obtained at the Space Telescope Science Institute, and from the data archive at STScI, which are operated by the Association of Universities for Research in Astronomy, Inc., under NASA contract NAS5-26555.

Global invariants of paths and curves for the group of all linear similarities in the two-dimensional Euclidean space

NASA Astrophysics Data System (ADS)

Khadjiev, Djavvat; Ören, Idri˙s; Pekşen, Ömer

Let E2 be the 2-dimensional Euclidean space, LSim(2) be the group of all linear similarities of E2 and LSim+(2) be the group of all orientation-preserving linear similarities of E2. The present paper is devoted to solutions of problems of global G-equivalence of paths and curves in E2 for the groups G = LSim(2),LSim+(2). Complete systems of global G-invariants of a path and a curve in E2 are obtained. Existence and uniqueness theorems are given. Evident forms of a path and a curve with the given global invariants are obtained.

Purification, crystallization and preliminary crystallographic analysis of a 6-pyruvoyltetrahydropterin synthase homologue from Esherichia coli.

PubMed

Seo, Kyung Hye; Supangat; Kim, Hye Lim; Park, Young Shik; Jeon, Che Ok; Lee, Kon Ho

2008-02-01

6-Pyruvoyltetrahydropterin synthase from E. coli (ePTPS) has been crystallized using the hanging-drop vapour-diffusion method. Hexagonal- and rectangular-shaped crystals were obtained. Diffraction data were collected from the hexagonal and rectangular crystals to 3.0 and 2.3 A resolution, respectively. The hexagonal plate-shaped crystals belonged to space group P321, with unit-cell parameters a = b = 112.59, c = 68.82 A , and contained two molecules in the asymmetric unit. The rectangular crystals belonged to space group I222, with unit-cell parameters a = 112.76, b = 117.66, c = 153.57 A , and contained six molecules in the asymmetric unit. The structure of ePTPS in both crystal forms has been determined by molecular replacement.

Purification, crystallization and preliminary crystallographic analysis of a 6-pyruvoyltetrahydropterin synthase homologue from Esherichia coli

PubMed Central

Seo, Kyung Hye; Supangat; Kim, Hye Lim; Park, Young Shik; Jeon, Che Ok; Lee, Kon Ho

2008-01-01

6-Pyruvoyltetrahydropterin synthase from E. coli (ePTPS) has been crystallized using the hanging-drop vapour-diffusion method. Hexagonal- and rectangular-shaped crystals were obtained. Diffraction data were collected from the hexagonal and rectangular crystals to 3.0 and 2.3 Å resolution, respectively. The hexagonal plate-shaped crystals belonged to space group P321, with unit-cell parameters a = b = 112.59, c = 68.82 Å, and contained two molecules in the asymmetric unit. The rectangular crystals belonged to space group I222, with unit-cell parameters a = 112.76, b = 117.66, c = 153.57 Å, and contained six molecules in the asymmetric unit. The structure of ePTPS in both crystal forms has been determined by molecular replacement. PMID:18271114

Crystallographic features of poly(vinylidene fluoride) film upon an attractive substrate of KBr.

PubMed

Huang, Rui; Wang, Gang; Guo, Shuo; Wang, Ke; Fu, Qiang

2017-10-18

Among all the polymorphs of poly(vinylidene fluoride) (PVDF), the polar γ-form possesses the highest melting point and electrical breakdown strength as well as the strongest solvent and irradiation resistance, which are beneficial for the durability of PVDF products. Since the γ-form is neither kinetically favorable nor the most thermodynamically stable, it is still difficult to attain the exclusive γ-polymorph, particularly in the case of neat PVDF. In this study, the melt isothermal crystallization of PVDF films was carried out between two KBr wafers. Owing to the characteristics of KBr wafer, including no IR absorbance and high optical transmittance, the crystallographic features originating from the KBr substrate can be conveniently elucidated through the in situ inspected techniques of FTIR and PLM. The KBr wafers significantly accelerated the crystallization kinetics of α-crystals, and then readily triggered the solid-state α- to γ-transformation of the pre-formed α-spherulites, resulting in a 10 μm-thick, neat PVDF film with an absolute crystallinity of 35% and a relative γ fraction as high as 94%. When the film thickness was increased to 40 μm, the crystallization rate of the α-form was still rapid, but the solid-state transformation was not appreciable. These interesting crystallographic phenomena are attributed to the existence of ion-dipole interaction between the -CF 2 or -CH 2 of PVDF chains and the surface of KBr wafer. Unlike most traditional substrate-dominated crystallizations that prevail in a surface epitaxy manner, in which the target films are of ultra-thin thickness (of the order of 10 nm), the ion-dipole interaction promotes the effective thickness to a ten micron level, which enables its production and application at scalable level. Moreover, the triggering of α- to γ-transformation via external fields could be an alternative for achieving the γ-dominant PVDF products, particularly when the introduction of external additives is

Crystallographic orientation inhomogeneity and crystal splitting in biogenic calcite

PubMed Central

Checa, Antonio G.; Bonarski, Jan T.; Willinger, Marc G.; Faryna, Marek; Berent, Katarzyna; Kania, Bogusz; González-Segura, Alicia; Pina, Carlos M.; Pospiech, Jan; Morawiec, Adam

2013-01-01

The calcitic prismatic units forming the outer shell of the bivalve Pinctada margaritifera have been analysed using scanning electron microscopy–electron back-scatter diffraction, transmission electron microscopy and atomic force microscopy. In the initial stages of growth, the individual prismatic units are single crystals. Their crystalline orientation is not consistent but rather changes gradually during growth. The gradients in crystallographic orientation occur mainly in a direction parallel to the long axis of the prism, i.e. perpendicular to the shell surface and do not show preferential tilting along any of the calcite lattice axes. At a certain growth stage, gradients begin to spread and diverge, implying that the prismatic units split into several crystalline domains. In this way, a branched crystal, in which the ends of the branches are independent crystalline domains, is formed. At the nanometre scale, the material is composed of slightly misoriented domains, which are separated by planes approximately perpendicular to the c-axis. Orientational gradients and splitting processes are described in biocrystals for the first time and are undoubtedly related to the high content of intracrystalline organic molecules, although the way in which these act to induce the observed crystalline patterns is a matter of future research. PMID:23804442

Crystallographic studies of the Anthrax lethal toxin. Annual report

DOE Office of Scientific and Technical Information (OSTI.GOV)

Frederick, C.A.

1996-07-01

The lethal form of Anthrax results from the inhalation of anthrax spores. Death is primarily due to the effects of the lethal toxin (Protective Antigen (PA) + Lethal Factor) from the causative agent, Bacillus anthracis. All the Anthrax vaccines currently in use or under development contain or produce PA, the major antigenic component of anthrax toxin, and there is a clear need for an improved vaccine for human use. In the previous report we described the first atomic resolution structure of PA, revealing that the molecule is composed largely of beta-sheets organized into four domains. This information can be usedmore » in the design. of recombinant PA vaccines. In this report we describe additional features of the full-length PA molecule derived from further crystallographic refinement and careful examination of the structure. We compare two crystal forms of PA grown at different pH values and discuss the functional implications. A complete definition of the function of each domain must await the crystal structure of the PA63 heptamer. We have grown crystals of the heptamer under both detergent and detergent-free conditions, and made substantial progress towards the crystal structure. The mechanism of anthrax intoxication in the light of our results is reviewed.« less

Crystallographic and magnetic properties of the spinel-type ferrites ZnxCo1-xFe2O4 (0.0 ≤ x ≤ 0.75)

NASA Astrophysics Data System (ADS)

Azad, A. K.; Zakaria, A. K. M.; Jewel, Md. Yusuf; Khan, Abu Saeed; Yunus, S. M.; Kamal, I.; Datta, T. K.; Eriksson, S.-G.

2015-05-01

Ultrahigh frequencies (UHF) have applications in signal and power electronics to minimize product sizes, increase production quantity and lower manufacturing cost. In the UHF range of 300 MHz to 3 GHz, ferrimagnetic iron oxides (ferrites) are especially useful because they combine the properties of a magnetic material with that of an electrical insulator. Ferrites have much higher electrical resistivity than metallic ferromagnetic materials, resulting in minimization of the eddy current losses, and total penetration of the electromagnetic (EM) field. Hence ferrites are frequently applied as circuit elements, magnetic storage media like read/write heads, phase shifters and Faraday rotators. The electromagnetic properties of ferrites are affected by operating conditions such as field strength, temperature and frequency. The spinel system ZnxCo1-xFe2O4 (x=0.0, 0.25, 0.50 and 0.75) has been prepared by the standard solid state sintering method. X-ray and neutron powder diffraction measurements were performed at room temperature. Neutron diffraction data analysis confirms the cubic symmetry corresponding to the space group Fd3m. The distribution of three cations Zn2+, Co2+ and Fe3+ over the spinel lattice and other crystallographic parameters like lattice constant, oxygen position parameter, overall temperature factor and occupancies of different ions in different lattice sites for the samples have been determined from the analysis of neutron diffraction data. The lattice constant increases with increasing Zn content in the system. The magnetic structure was found to be ferrimagnetic for the samples with x≤0.50. Magnetization measurements show that with the increase of Zn content in the system the value of saturation magnetization first increases and then decreases. The variation of the magnetic moment with Zn substitution has been discussed in terms of the distribution of magnetic and non-magnetic ions over the A and B sub-lattices and their exchange coupling.

Effects of incentives on psychosocial performances in simulated space-dwelling groups

NASA Astrophysics Data System (ADS)

Hienz, Robert D.; Brady, Joseph V.; Hursh, Steven R.; Gasior, Eric D.; Spence, Kevin R.; Emurian, Henry H.

Prior research with individually isolated 3-person crews in a distributed, interactive, planetary exploration simulation examined the effects of communication constraints and crew configuration changes on crew performance and psychosocial self-report measures. The present report extends these findings to a model of performance maintenance that operationalizes conditions under which disruptive affective responses by crew participants might be anticipated to emerge. Experiments evaluated the effects of changes in incentive conditions on crew performance and self-report measures in simulated space-dwelling groups. Crews participated in a simulated planetary exploration mission that required identification, collection, and analysis of geologic samples. Results showed that crew performance effectiveness was unaffected by either positive or negative incentive conditions, while self-report measures were differentially affected—negative incentive conditions produced pronounced increases in negative self-report ratings and decreases in positive self-report ratings, while positive incentive conditions produced increased positive self-report ratings only. Thus, incentive conditions associated with simulated spaceflight missions can significantly affect psychosocial adaptation without compromising task performance effectiveness in trained and experienced crews.

DOE Office of Scientific and Technical Information (OSTI.GOV)

Marana, S. R.; Cançado, F. C.; Valério, A. A.

The digestive lysozymes 1 and 2 from M. domestica were crystallized by vapour diffusion. The crystallographic data were processed to a maximum resolution of 1.9 Å in both cases. Lysozymes are mostly known for their defensive role against bacteria, but in several animals lysozymes have a digestive function. Here, the initial crystallographic characterization of two digestive lysozymes from Musca domestica are presented. The proteins were crystallized using the sitting-drop vapour-diffusion method in the presence of ammonium sulfate or PEG/2-propanol as the precipitant. X-ray diffraction data were collected to a maximum resolution of 1.9 Å using synchrotron radiation. The lysozyme 1more » and 2 crystals belong to the monoclinic space group P2{sub 1} (unit-cell parameters a = 36.52, b = 79.44, c = 45.20 Å, β = 102.97°) and the orthorhombic space group P2{sub 1}2{sub 1}2 (unit-cell parameters a = 73.90, b = 96.40, c = 33.27 Å), respectively. The crystal structures were solved by molecular replacement and structure refinement is in progress.« less

A numerical investigation of grain shape and crystallographic texture effects on the plastic strain localization in friction stir weld zones

NASA Astrophysics Data System (ADS)

Romanova, V.; Balokhonov, R.; Batukhtina, E.; Shakhidjanov, V.

2015-10-01

Crystal plasticity approaches were adopted to build models accounting for the microstructure and texture observed in different friction stir weld zones. To this end, a numerical investigation of crystallographic texture and grain shape effects on the plastic strain localization in a friction stir weld of an aluminum-base alloy was performed. The presence of texture was found to give rise to pronounced mesoscale plastic strain localization.

Space Resources and Space Settlements

NASA Technical Reports Server (NTRS)

Billingham, J. (Editor); Gilbreath, W. P. (Editor); Oleary, B. (Editor); Gosset, B. (Editor)

1979-01-01

The technical papers from the five tasks groups that took part in the 1977 Ames Summer Study on Space Settlements and Industrialization Using Nonterrestrial Materials are presented. The papers are presented under the following general topics: (1) research needs for regenerative life-support systems; (2) habitat design; (3) dynamics and design of electromagnetic mass drivers; (4) asteroids as resources for space manufacturing; and (5) processing of nonterrestrial materials.

Coordination of Advanced Solar Observatory (ASO) Science Working Group (SWG) for the study of instrument accommodation and operational requirements on space station

NASA Technical Reports Server (NTRS)

Wu, S. T.

1989-01-01

The objectives are to coordinate the activities of the Science Working Group (SWG) of the Advanced Solar Observatory (ASO) for the study of instruments accommodation and operation requirements on board space station. In order to facilitate the progress of the objective, two conferences were organized, together with two small group discussions.

Space Science

NASA Image and Video Library

2002-04-01

Using the Solar Vector Magnetograph, a solar observation facility at NASA's Marshall Space Flight Center (MSFC), scientists from the National Space Science and Technology Center (NSSTC) in Huntsville, Alabama, are monitoring the explosive potential of magnetic areas of the Sun. This effort could someday lead to better prediction of severe space weather, a phenomenon that occurs when blasts of particles and magnetic fields from the Sun impact the magnetosphere, the magnetic bubble around the Earth. When massive solar explosions, known as coronal mass ejections, blast through the Sun's outer atmosphere and plow toward Earth at speeds of thousands of miles per second, the resulting effects can be harmful to communication satellites and astronauts outside the Earth's magnetosphere. Like severe weather on Earth, severe space weather can be costly. On the ground, magnetic storms wrought by these solar particles can knock out electric power. Photographed are a group of contributing researchers in front of the Solar Vector Magnetograph at MSFC. The researchers are part of NSSTC's solar physics group, which develops instruments for measuring magnetic fields on the Sun. With these instruments, the group studies the origin, structure, and evolution of the solar magnetic fields and the impact they have on Earth's space environment.

Crystallization and preliminary crystallographic analysis of recombinant immunoglobulin G-binding protein from Streptococcus suis

DOE Office of Scientific and Technical Information (OSTI.GOV)

Khan, Abdul Hamid; Chu, Fuliang; Feng, Youjun

2008-08-01

Crystallization of recombinant IgG-binding protein expressed in Escherichia coli using the hanging-drop vapour-diffusion method is described. The crystals belonged to space group P2{sub 1}2{sub 1}2{sub 1}, with unit-cell parameters a = 38.98, b = 43.94, c = 78.17 Å. Streptococcus suis, an important zoonotic pathogen, expresses immunoglobulin G-binding protein, which is thought to be helpful to the organism in eluding the host defence system. Recombinant IgG-binding protein expressed in Escherichia coli has been crystallized using the hanging-drop vapour-diffusion method. The crystals belonged to space group P2{sub 1}2{sub 1}2{sub 1}, with unit-cell parameters a = 38.98, b = 43.94, c =more » 78.17 Å and one molecule in the asymmetric unit. Diffraction data were collected to 2.60 Å resolution.« less

13C and 19F solid-state NMR and X-ray crystallographic study of halogen-bonded frameworks featuring nitrogen-containing heterocycles.

PubMed

Szell, Patrick M J; Gabriel, Shaina A; Gill, Russell D D; Wan, Shirley Y H; Gabidullin, Bulat; Bryce, David L

2017-03-01

Halogen bonding is a noncovalent interaction between the electrophilic region of a halogen (σ-hole) and an electron donor. We report a crystallographic and structural analysis of halogen-bonded compounds by applying a combined X-ray diffraction (XRD) and solid-state nuclear magnetic resonance (SSNMR) approach. Single-crystal XRD was first used to characterize the halogen-bonded cocrystals formed between two fluorinated halogen-bond donors (1,4-diiodotetrafluorobenzene and 1,3,5-trifluoro-2,4,6-triiodobenzene) and several nitrogen-containing heterocycles (acridine, 1,10-phenanthroline, 2,3,5,6-tetramethylpyrazine, and hexamethylenetetramine). New structures are reported for the following three cocrystals, all in the P2 1 /c space group: acridine-1,3,5-trifluoro-2,4,6-triiodobenzene (1/1), C 6 F 3 I 3 ·C 13 H 9 N, 1,10-phenanthroline-1,3,5-trifluoro-2,4,6-triiodobenzene (1/1), C 6 F 3 I 3 ·C 12 H 8 N 2 , and 2,3,5,6-tetramethylpyrazine-1,3,5-trifluoro-2,4,6-triiodobenzene (1/1), C 6 F 3 I 3 ·C 8 H 12 N 2 . 13 C and 19 F solid-state magic-angle spinning (MAS) NMR is shown to be a convenient method to characterize the structural features of the halogen-bond donor and acceptor, with chemical shifts attributable to cocrystal formation observed in the spectra of both nuclides. Cross polarization (CP) from 19 F to 13 C results in improved spectral sensitivity in characterizing the perfluorinated halogen-bond donor when compared to conventional 1 H CP. Gauge-including projector-augmented wave density functional theory (GIPAW DFT) calculations of magnetic shielding constants, along with optimization of the XRD structures, provide a final set of structures in best agreement with the experimental 13 C and 19 F chemical shifts. Data for carbons bonded to iodine remain outliers due to well-known relativistic effects.

SpaceTech—Postgraduate space education

NASA Astrophysics Data System (ADS)

de Bruijn, Ferdi J.; Ashford, Edward W.; Larson, Wiley J.

2008-07-01

, Interpersonal Skills, Telecommunications, Earth Observation and Navigation. A group CCP, a major asset of this unique program, is a focused project, aimed at the formation of a credible virtual commercial space-related business. Participants exercise space systems engineering fundamentals as well as marketing and business engineering tools, with the goal of creating a financially viable business opportunity. They then present the result, in the form of an unsolicited proposal to potential investors, as well as a varied group of engineers, managers and executives from the space community. During the CCP, participants learn the ties between mission and system design and the potential return to investors. They develop an instinct for the technical concepts and which of the parameters to adjust to make their newly conceived business more effective and profitable.

Correlating Atom Probe Crystallographic Measurements with Transmission Kikuchi Diffraction Data.

PubMed

Breen, Andrew J; Babinsky, Katharina; Day, Alec C; Eder, K; Oakman, Connor J; Trimby, Patrick W; Primig, Sophie; Cairney, Julie M; Ringer, Simon P

2017-04-01

Correlative microscopy approaches offer synergistic solutions to many research problems. One such combination, that has been studied in limited detail, is the use of atom probe tomography (APT) and transmission Kikuchi diffraction (TKD) on the same tip specimen. By combining these two powerful microscopy techniques, the microstructure of important engineering alloys can be studied in greater detail. For the first time, the accuracy of crystallographic measurements made using APT will be independently verified using TKD. Experimental data from two atom probe tips, one a nanocrystalline Al-0.5Ag alloy specimen collected on a straight flight-path atom probe and the other a high purity Mo specimen collected on a reflectron-fitted instrument, will be compared. We find that the average minimum misorientation angle, calculated from calibrated atom probe reconstructions with two different pole combinations, deviate 0.7° and 1.4°, respectively, from the TKD results. The type of atom probe and experimental conditions appear to have some impact on this accuracy and the reconstruction and measurement procedures are likely to contribute further to degradation in angular resolution. The challenges and implications of this correlative approach will also be discussed.

Creating space for citizenship: The impact of group structure on validating the voices of people with dementia.

PubMed

Wiersma, Elaine C; O'Connor, Deborah L; Loiselle, Lisa; Hickman, Kathy; Heibein, Bill; Hounam, Brenda; Mann, Jim

2016-05-01

Recently, there has been increasing attention given to finding ways to help people diagnosed with dementia 'live well' with their condition. Frequently however, the attention has been placed on the family care partner as the foundation for creating a context that supports the person with dementia to live well. A recent participatory action research (PAR) study highlighted the importance of beginning to challenge some of the assumptions around how best to include family, especially within a context of supporting citizenship. Three advisory groups consisting of 20 people with dementia, 13 care partners, and three service providers, were set up in three locations across Canada to help develop a self-management program for people with dementia. The hubs met monthly for up to two years. One of the topics that emerged as extremely important to consider in the structuring of the program revolved around whether or not these groups should be segregated to include only people with dementia. A thematic analysis of these ongoing discussions coalesced around four inter-related themes: creating safe spaces; maintaining voice and being heard; managing the balancing act; and the importance of solidarity Underpinning these discussions was the fifth theme, recognition that 'one size doesn't fit all'. Overall an important finding was that the presence of family care-partners could have unintended consequences in relation to creating the space for active citizenship to occur in small groups of people with dementia although it could also offer some opportunities. The involvement of care partners in groups with people with dementia is clearly one that is complex without an obvious answer and dependent on a variety of factors to inform a solution, which can and should be questioned and revisited. © The Author(s) 2016.

Space Weather Activities of IONOLAB Group: TEC Mapping

NASA Astrophysics Data System (ADS)

Arikan, F.; Yilmaz, A.; Arikan, O.; Sayin, I.; Gurun, M.; Akdogan, K. E.; Yildirim, S. A.

2009-04-01

Being a key player in Space Weather, ionospheric variability affects the performance of both communication and navigation systems. To improve the performance of these systems, ionosphere has to be monitored. Total Electron Content (TEC), line integral of the electron density along a ray path, is an important parameter to investigate the ionospheric variability. A cost-effective way of obtaining TEC is by using dual-frequency GPS receivers. Since these measurements are sparse in space, accurate and robust interpolation techniques are needed to interpolate (or map) the TEC distribution for a given region in space. However, the TEC data derived from GPS measurements contain measurement noise, model and computational errors. Thus, it is necessary to analyze the interpolation performance of the techniques on synthetic data sets that can represent various ionospheric states. By this way, interpolation performance of the techniques can be compared over many parameters that can be controlled to represent the desired ionospheric states. In this study, Multiquadrics, Inverse Distance Weighting (IDW), Cubic Splines, Ordinary and Universal Kriging, Random Field Priors (RFP), Multi-Layer Perceptron Neural Network (MLP-NN), and Radial Basis Function Neural Network (RBF-NN) are employed as the spatial interpolation algorithms. These mapping techniques are initially tried on synthetic TEC surfaces for parameter and coefficient optimization and determination of error bounds. Interpolation performance of these methods are compared on synthetic TEC surfaces over the parameters of sampling pattern, number of samples, the variability of the surface and the trend type in the TEC surfaces. By examining the performance of the interpolation methods, it is observed that both Kriging, RFP and NN have important advantages and possible disadvantages depending on the given constraints. It is also observed that the determining parameter in the error performance is the trend in the Ionosphere

Development of Microstructure and Crystallographic Texture in a Double-Sided Friction Stir Welded Microalloyed Steel

NASA Astrophysics Data System (ADS)

Rahimi, S.; Wynne, B. P.; Baker, T. N.

2017-01-01

The evolution of microstructure and crystallographic texture has been investigated in double-sided friction stir welded microalloyed steel, using electron backscatter diffraction (EBSD). The microstructure analyses show that the center of stirred zone reached a temperature between Ac1 and Ac3 during FSW, resulting in a dual-phase austenitic/ ferritic microstructure. The temperatures in the thermo-mechanically affected zone and the overlapped area between the first and second weld pass did not exceed the Ac1. The shear generated by the rotation probe occurs in austenitic/ferritic phase field where the austenite portion of the microstructure is transformed to a bainitic ferrite, on cooling. Analysis of crystallographic textures with regard to shear flow lines generated by the probe tool shows the dominance of simple shear components across the whole weld. The austenite texture at Ac1 - Ac3 is dominated by the B { {1bar{1}2} }< 110rangle and bar{B} { {bar{1}1bar{2}} }< bar{1}bar{1}0rangle simple shear texture components, where the bainite phase textures formed on cooling were inherited from the shear textures of the austenite phase with relatively strong variant selection. The ferrite portion of the stirred zone and the ferrites in the thermo-mechanically affected zones and the overlapped area underwent shear deformation with textures dominated by the D1 { {bar{1}bar{1}2} }< 111rangle and D2 { {11bar{2}} }< 111rangle simple shear texture components. The formation of ultrafine equiaxed ferrite with submicron grain size has been observed in the overlapped area between the first and second weld pass. This is due to continuous dynamic strain-induced recrystallization as a result of simultaneous severe shear deformation and drastic undercooling.

Purification, crystallization and X-ray crystallographic analysis of a putative exopolyphosphatase from Zymomonas mobilis

PubMed Central

Zhang, Aili; Guo, Erhong; Qian, Lanfang; Tang, Nga-Yeung; Watt, Rory M.; Bartlam, Mark

2016-01-01

Exopolyphosphatase (PPX) enzymes degrade inorganic polyphosphate (poly-P), which is essential for the survival of microbial cells in response to external stresses. In this study, a putative exopolyphosphatase from Zymomonas mobilis (ZmPPX) was crystallized. Crystals of the wild-type enzyme diffracted to 3.3 Å resolution and could not be optimized further. The truncation of 29 amino acids from the N-terminus resulted in crystals that diffracted to 1.8 Å resolution. The crystals belonged to space group C2, with unit-cell parameters a = 122.0, b = 47.1, c = 89.5 Å, α = γ = 90, β = 124.5°. An active-site mutant that crystallized in the same space group and with similar unit-cell parameters diffracted to 1.56 Å resolution. One molecule was identified per asymmetric unit. Analytical ultracentrifugation confirmed that ZmPPX forms a dimer in solution. It was confirmed that ZmPPX possesses exopolyphosphatase activity against a synthetic poly-P substrate. PMID:26919520

Purification, crystallization and X-ray crystallographic analysis of a putative exopolyphosphatase from Zymomonas mobilis.

PubMed

Zhang, Aili; Guo, Erhong; Qian, Lanfang; Tang, Nga-Yeung; Watt, Rory M; Bartlam, Mark

2016-03-01

Exopolyphosphatase (PPX) enzymes degrade inorganic polyphosphate (poly-P), which is essential for the survival of microbial cells in response to external stresses. In this study, a putative exopolyphosphatase from Zymomonas mobilis (ZmPPX) was crystallized. Crystals of the wild-type enzyme diffracted to 3.3 Å resolution and could not be optimized further. The truncation of 29 amino acids from the N-terminus resulted in crystals that diffracted to 1.8 Å resolution. The crystals belonged to space group C2, with unit-cell parameters a = 122.0, b = 47.1, c = 89.5 Å, α = γ = 90, β = 124.5°. An active-site mutant that crystallized in the same space group and with similar unit-cell parameters diffracted to 1.56 Å resolution. One molecule was identified per asymmetric unit. Analytical ultracentrifugation confirmed that ZmPPX forms a dimer in solution. It was confirmed that ZmPPX possesses exopolyphosphatase activity against a synthetic poly-P substrate.

Crystallization and preliminary crystallographic analysis of a family 43 β-d-xylosidase from Geobacillus stearothermophilus T-6

DOE Office of Scientific and Technical Information (OSTI.GOV)

Brüx, Christian; Niefind, Karsten; Ben-David, Alon

2005-12-01

The crystallization and preliminary X-ray analysis of a β-d-xylosidase from G. stearothermophilus T-6, a family 43 glycoside hydrolase, is described. Native and catalytic inactive mutants of the enzymes were crystallized in two different space groups, orthorhombic P2{sub 1}2{sub 1}2 and tetragonal P4{sub 1}2{sub 1}2 (or the enantiomorphic space group P4{sub 3}2{sub 1}2), using a sensitive cryoprotocol. The latter crystal form diffracted X-rays to a resolution of 2.2 Å. β-d-Xylosidases (EC 3.2.1.37) are hemicellulases that cleave single xylose units from the nonreducing end of xylooligomers. In this study, the crystallization and preliminary X-ray analysis of a β-d-xylosidase from Geobacillus stearothermophilus T-6more » (XynB3), a family 43 glycoside hydrolase, is described. XynB3 is a 535-amino-acid protein with a calculated molecular weight of 61 891 Da. Purified recombinant native and catalytic inactive mutant proteins were crystallized and cocrystallized with xylobiose in two different space groups, P2{sub 1}2{sub 1}2 (unit-cell parameters a = 98.32, b = 99.36, c = 258.64 Å) and P4{sub 1}2{sub 1}2 (or the enantiomorphic space group P4{sub 3}2{sub 1}2; unit-cell parameters a = b = 140.15, c = 233.11 Å), depending on the detergent. Transferring crystals to cryoconditions required a very careful protocol. Orthorhombic crystals diffract to 2.5 Å and tetragonal crystals to 2.2 Å.« less

Real-space analysis of radiation-induced specific changes with independent component analysis

DOE Office of Scientific and Technical Information (OSTI.GOV)

Borek, Dominika; Bromberg, Raquel; Hattne, Johan

A method of analysis is presented that allows for the separation of specific radiation-induced changes into distinct components in real space. The method relies on independent component analysis (ICA) and can be effectively applied to electron density maps and other types of maps, provided that they can be represented as sets of numbers on a grid. Here, for glucose isomerase crystals, ICA was used in a proof-of-concept analysis to separate temperature-dependent and temperature-independent components of specific radiation-induced changes for data sets acquired from multiple crystals across multiple temperatures. ICA identified two components, with the temperature-independent component being responsible for themore » majority of specific radiation-induced changes at temperatures below 130 K. The patterns of specific temperature-independent radiation-induced changes suggest a contribution from the tunnelling of electron holes as a possible explanation. In the second case, where a group of 22 data sets was collected on a single thaumatin crystal, ICA was used in another type of analysis to separate specific radiation-induced effects happening on different exposure-level scales. Here, ICA identified two components of specific radiation-induced changes that likely result from radiation-induced chemical reactions progressing with different rates at different locations in the structure. In addition, ICA unexpectedly identified the radiation-damage state corresponding to reduced disulfide bridges rather than the zero-dose extrapolated state as the highest contrast structure. The application of ICA to the analysis of specific radiation-induced changes in real space and the data pre-processing for ICA that relies on singular value decomposition, which was used previously in data space to validate a two-component physical model of X-ray radiation-induced changes, are discussed in detail. This work lays a foundation for a better understanding of protein-specific radiation

Effect of the sample annealing temperature and sample crystallographic orientation on the charge kinetics of MgO single crystals subjected to keV electron irradiation.

PubMed

Boughariou, A; Damamme, G; Kallel, A

2015-04-01

This paper focuses on the effect of sample annealing temperature and crystallographic orientation on the secondary electron yield of MgO during charging by a defocused electron beam irradiation. The experimental results show that there are two regimes during the charging process that are better identified by plotting the logarithm of the secondary electron emission yield, lnσ, as function of the total trapped charge in the material QT. The impact of the annealing temperature and crystallographic orientation on the evolution of lnσ is presented here. The slope of the asymptotic regime of the curve lnσ as function of QT, expressed in cm(2) per trapped charge, is probably linked to the elementary cross section of electron-hole recombination, σhole, which controls the trapping evolution in the reach of the stationary flow regime. © 2014 The Authors Journal of Microscopy © 2014 Royal Microscopical Society.

KENNEDY SPACE CENTER, FLA. - In the Columbia Debris Hangar, Shuttle Launch Director Mike Leinbach answers questions from the Stafford-Covey Return to Flight Task Group (SCTG). Chairing the task group are Richard O. Covey (fifth from left), former Space Shuttle commander, and Thomas P. Stafford, Apollo commander. Chartered by NASA Administrator Sean O’Keefe, the task group will perform an independent assessment of NASA’s implementation of the final recommendations by the Columbia Accident Investigation Board.

NASA Image and Video Library

2003-08-05

KENNEDY SPACE CENTER, FLA. - In the Columbia Debris Hangar, Shuttle Launch Director Mike Leinbach answers questions from the Stafford-Covey Return to Flight Task Group (SCTG). Chairing the task group are Richard O. Covey (fifth from left), former Space Shuttle commander, and Thomas P. Stafford, Apollo commander. Chartered by NASA Administrator Sean O’Keefe, the task group will perform an independent assessment of NASA’s implementation of the final recommendations by the Columbia Accident Investigation Board.

Quantum chemical study of leaving group activation in T. vivax nucleoside hydrolase

NASA Astrophysics Data System (ADS)

Loverix, Stefan; Versees, Wim; Steyaert, Jan; Geerlings, Paul

General acid catalysis is a powerful and widely used strategy in enzymatic nucleophilic displacement reactions. However, in the nucleoside hydrolase of the parasite Trypanosoma vivax, crystallographic and mutagenesis studies failed to identify a general acid. The only groups in the vicinity of the leaving group that contribute to catalysis are (i) the indole side chain of Trp260, and (ii) the 5'-group of the substrate's ribose moiety. The x-ray structure of the slow Asp10Ala mutant of nucleoside hydrolase with the substrate inosine bound in the active site displays a face-to-face aromatic stacking interaction between Trp260 and the purine base of the substrate, as well as a peculiar C4'-endo ribose pucker that allows the 5'-OH group to accept an intramolecular hydrogen bond from the C8 of the purine. The first interaction (aromatic stacking) has been shown to raise the pKa of the leaving purine. Here, we present a DFT study showing that the 5'-OH group of ribose fulfills a similar role, rather than stabilizing the oxocarbenium-like transition state.

Proceedings of the Space Shuttle Sortie Workshop. Volume 2: Working group reports

NASA Technical Reports Server (NTRS)

1972-01-01

Details are presented on the mission planning progress in each of the working paper reports. The general topics covered are the following: space technology; materials processing and space manufacturing; communications and navigation; earth and ocean physics; oceanography; earth resources and surface environmental quality; meteorology and atmospheric environmental quality; life sciences; atmospheric and space physics; solar physics; high energy cosmic rays; X-ray and gamma ray astronomy; ultraviolet-optical astronomy; planetary astronomy; and infrared astronomy.

Low temperature and high pressure thermoelastic and crystallographic properties of SrZrO3 perovskite in the Pbnm phase

NASA Astrophysics Data System (ADS)

Knight, Kevin S.; Bull, Craig L.

2016-12-01

The thermoelastic and structural properties of SrZrO3 perovskite in the Pnma (Pbnm) phase have been studied using neutron powder diffraction at 82 temperatures between 11 K and 406 K at ambient pressure, and at sixteen pressures between 0.07 and 6.7 GPa at ambient temperature. The bulk modulus, derived by fitting the equation of state to a second order Birch-Murnaghan equation-of-state, 157(5) GPa, is in excellent agreement with that deduced in a recent resonant ultrasound investigation. Experimental axial compressional moduli are in agreement with those calculated from the elastic stiffness coefficients derived by ab-initio calculation, although the experimental bulk modulus is significantly softer than that calculated. Following low temperature saturation for temperatures less than 40 K, the unit cell monotonically increases with a predicted high temperature limit in the volume expansivity of ∼2.65 × 10-5 K-1. Axial linear thermal expansion coefficients are found to be in the order αb < αc < αa for all temperatures greater than 20 K with the b axis indicating a weak, low temperature negative expansion coefficient at low temperatures. The thermoelastic properties of SrZrO3 can be approximated by a two-term Debye model for the phonon density of states with Debye temperatures of 238(4) K and 713(6) K derived in a self-consistent manner by simultaneously fitting the isochoric heat capacity and the unit cell volume. Atomic displacement parameters have been fitted to a modified Debye model in which the zero-point term is an additional refinable variable and shows the cations and anions have well separated Debye temperatures, mirroring the need for two Debye-like distributions in the vibrational density of states. The temperature dependence of the crystal structure is presented in terms of the amplitudes of the seven symmetry-adapted basis vectors of the aristotype phase that are consistent with space group Pbnm, thus permitting a direct measure of the order

On the Hodge-type decomposition and cohomology groups of k-Cauchy-Fueter complexes over domains in the quaternionic space

NASA Astrophysics Data System (ADS)

Chang, Der-Chen; Markina, Irina; Wang, Wei

2016-09-01

The k-Cauchy-Fueter operator D0(k) on one dimensional quaternionic space H is the Euclidean version of spin k / 2 massless field operator on the Minkowski space in physics. The k-Cauchy-Fueter equation for k ≥ 2 is overdetermined and its compatibility condition is given by the k-Cauchy-Fueter complex. In quaternionic analysis, these complexes play the role of Dolbeault complex in several complex variables. We prove that a natural boundary value problem associated to this complex is regular. Then by using the theory of regular boundary value problems, we show the Hodge-type orthogonal decomposition, and the fact that the non-homogeneous k-Cauchy-Fueter equation D0(k) u = f on a smooth domain Ω in H is solvable if and only if f satisfies the compatibility condition and is orthogonal to the set ℋ(k)1 (Ω) of Hodge-type elements. This set is isomorphic to the first cohomology group of the k-Cauchy-Fueter complex over Ω, which is finite dimensional, while the second cohomology group is always trivial.

Dissolution of quartz in aqueous basic solution, 106-236 C - Surface kinetics of 'perfect' crystallographic faces

NASA Technical Reports Server (NTRS)

Gratz, Andrew J.; Bird, Peter; Quiro, Glenn B.

1990-01-01

A highly accurate method, called the negative crystal method, for determining the rate of dissolution on specific crystallographic faces of crystals was developed, in which the dissolution rates of nominally perfect crystal faces are obtained by measuring the size of individual negative crystals during a sequence of dissolution steps. The method was applied to determine the apparent activation energy and rate constants for the dissolution of quartz in 0.01 M KOH solutions at temperatures from 106 to 236 C. Also investigated were the effects of hydroxyl activity and ionic strength. The apparent activation energies for the dissolution of the prism and of the rhomb were determined.

A crystallographic model for the tensile and fatigue response for Rene N4 at 982 C

NASA Technical Reports Server (NTRS)

Sheh, M. Y.; Stouffer, D. C.

1990-01-01

An anisotropic constitutive model based on crystallographic slip theory was formulated for nickel-base single-crystal superalloys. The current equations include both drag stress and back stress state variables to model the local inelastic flow. Specially designed experiments have been conducted to evaluate the existence of back stress in single crystals. The results showed that the back stress effect of reverse inelastic flow on the unloading stress is orientation-dependent, and a back stress state variable in the inelastic flow equation is necessary for predicting inelastic behavior. Model correlations and predictions of experimental data are presented for the single crystal superalloy Rene N4 at 982 C.

How Much "Group" Is There in Online Group Work?

ERIC Educational Resources Information Center

Lowes, Susan

2014-01-01

The ability to work in groups across time and space has become a frequent requirement for the workplace and is increasingly common in higher education, but there is a surprising lack of research on how online groups work. This research applies analytic approaches used in studies of face-to-face classroom "talk" to multiple groups in two…

Preliminary crystallographic examination of a novel fungal lysozyme from Chalaropsis

NASA Technical Reports Server (NTRS)

Carter, Daniel C.; He, Xiao-Min; Lyne, James E.; Stubbs, Gerald; Hash, John H.

1990-01-01

The lysozyme from the fungus of the Chalaropsis species has been crystallized. This lysozyme displays no sequence homology with avian, phage, or mammalian lysozymes, however, preliminary studies indicate significant sequence homology with the bacterial lysozyme from Streptomyces. Both enzymes are unusual in possessing beta-1,4-N-acetylmuramidase and beta-1,4-N,6-O-diacetylmuramidase activity. The crystals grow from solutions of ammonium sulfate during growth periods from several months to a year. The space group is P2(1)2(1)2(1) with a = 34.0 A, b = 42.6 A, c = 122.1 A. Preliminary data indicate that there is 1 molecule/asymmetric unit.

Topology of actions and homogeneous spaces

DOE Office of Scientific and Technical Information (OSTI.GOV)

Kozlov, Konstantin L

2013-04-30

Topologization of a group of homeomorphisms and its action provide additional possibilities for studying the topological space, the group of homeomorphisms, and their interconnections. The subject of the paper is the use of the property of d-openness of an action (introduced by Ancel under the name of weak micro-transitivity) in the study of spaces with various forms of homogeneity. It is proved that a d-open action of a Cech-complete group is open. A characterization of Polish SLH spaces using d-openness is given, and it is established that any separable metrizable SLH space has an SLH completion that is a Polishmore » space. Furthermore, the completion is realized in coordination with the completion of the acting group with respect to the two-sided uniformity. A sufficient condition is given for extension of a d-open action to the completion of the space with respect to the maximal equiuniformity with preservation of d-openness. A result of van Mill is generalized, namely, it is proved that any homogeneous CDH metrizable compactum is the only G-compactification of the space of rational numbers for the action of some Polish group. Bibliography: 39 titles.« less

Space Science at Los Alamos National Laboratory

NASA Astrophysics Data System (ADS)

Smith, Karl

2017-09-01

The Space Science and Applications group (ISR-1) in the Intelligence and Space Research (ISR) division at the Los Alamos National Laboratory lead a number of space science missions for civilian and defense-related programs. In support of these missions the group develops sensors capable of detecting nuclear emissions and measuring radiations in space including γ-ray, X-ray, charged-particle, and neutron detection. The group is involved in a number of stages of the lifetime of these sensors including mission concept and design, simulation and modeling, calibration, and data analysis. These missions support monitoring of the atmosphere and near-Earth space environment for nuclear detonations as well as monitoring of the local space environment including space-weather type events. Expertise in this area has been established over a long history of involvement with cutting-edge projects continuing back to the first space based monitoring mission Project Vela. The group's interests cut across a large range of topics including non-proliferation, space situational awareness, nuclear physics, material science, space physics, astrophysics, and planetary physics.

Preliminary X-ray crystallographic analysis of SMU.573, a putative sugar kinase from Streptococcus mutans

DOE Office of Scientific and Technical Information (OSTI.GOV)

Zhou, Yan-Feng; Li, Lan-Fen; Yang, Cheng

2008-01-01

SMU.573 from S. mutans was expressed in E. coli and crystallized. The crystals belong to space group I4 and 2.5 Å resolution diffraction data were collected at an in-house chromium radiation source. SMU.573 from Streptococcus mutans is a structurally and functionally uncharacterized protein that was selected for structural biology studies. Native and SeMet-labelled proteins were expressed with an N-His tag in Escherichia coli BL21 (DE3) and purified by Ni{sup 2+}-chelating and size-exclusion chromatography. Crystals of the SeMet-labelled protein were obtained by the hanging-drop vapour-diffusion method and a 2.5 Å resolution diffraction data set was collected using an in-house chromium radiationmore » source. The crystals belong to space group I4, with unit-cell parameters a = b = 96.53, c = 56.26 Å, α = β = γ = 90°.« less

Production, purification, crystallization and preliminary X-ray structural studies of adeno-associated virus serotype 5

DOE Office of Scientific and Technical Information (OSTI.GOV)

DiMattia, Michael; Govindasamy, Lakshmanan; Levy, Hazel C.

2005-10-01

The production, purification, crystallization and preliminary crystallographic analysis of empty adeno-associated virus serotype 5 capsids are reported. Adeno-associated virus serotype 5 (AAV5) is under development for gene-therapy applications for the treatment of cystic fibrosis. To elucidate the structural features of AAV5 that control its enhanced transduction of the apical surface of airway epithelia compared with other AAV serotypes, X-ray crystallographic studies of the viral capsid have been initiated. The production, purification, crystallization and preliminary crystallographic analysis of empty AAV5 viral capsids are reported. The crystals diffract X-rays to beyond 3.2 Å resolution using synchrotron radiation and belong to the orthorhombicmore » space group P2{sub 1}2{sub 1}2{sub 1}, with unit-cell parameters a = 264.7, b = 447.9, c = 629.7 Å. There is one complete T = 1 viral capsid per asymmetric unit. The orientation and position of the viral capsid in the asymmetric unit have been determined by rotation and translation functions, respectively, and the AAV5 structure determination is in progress.« less

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

PubMed

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

2011-08-01

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

Space Station Human Factors Research Review. Volume 3: Space Station Habitability and Function: Architectural Research

NASA Technical Reports Server (NTRS)

Cohen, Marc M. (Editor); Eichold, Alice (Editor); Heers, Susan (Editor)

1987-01-01

Articles are presented on a space station architectural elements model study, space station group activities habitability module study, full-scale architectural simulation techniques for space stations, and social factors in space station interiors.

36 CFR 1280.74 - What spaces in the National Archives Building are available for use by non-NARA groups and...

Code of Federal Regulations, 2010 CFR

2010-07-01

... 36 Parks, Forests, and Public Property 3 2010-07-01 2010-07-01 false What spaces in the National Archives Building are available for use by non-NARA groups and organizations? 1280.74 Section 1280.74 Parks, Forests, and Public Property NATIONAL ARCHIVES AND RECORDS ADMINISTRATION NARA FACILITIES USE OF NARA...

36 CFR 1280.74 - What spaces in the National Archives Building are available for use by non-NARA groups and...

Code of Federal Regulations, 2011 CFR

2011-07-01

... 36 Parks, Forests, and Public Property 3 2011-07-01 2011-07-01 false What spaces in the National Archives Building are available for use by non-NARA groups and organizations? 1280.74 Section 1280.74 Parks, Forests, and Public Property NATIONAL ARCHIVES AND RECORDS ADMINISTRATION NARA FACILITIES USE OF NARA...

Wigner functions from the two-dimensional wavelet group.

PubMed

Ali, S T; Krasowska, A E; Murenzi, R

2000-12-01

Following a general procedure developed previously [Ann. Henri Poincaré 1, 685 (2000)], here we construct Wigner functions on a phase space related to the similitude group in two dimensions. Since the group space in this case is topologically homeomorphic to the phase space in question, the Wigner functions so constructed may also be considered as being functions on the group space itself. Previously the similitude group was used to construct wavelets for two-dimensional image analysis; we discuss here the connection between the wavelet transform and the Wigner function.

Expression and crystallographic studies of the Arabidopsis thaliana GDP-D-mannose pyrophosphorylase VTC1.

PubMed

Zhao, Shun; Liu, Lin

2016-10-01

GDP-D-mannose pyrophosphorylase catalyzes the production of GDP-D-mannose, an intermediate product in the plant ascorbic acid (AsA) biosynthetic pathway. This enzyme is a key regulatory target in AsA biosynthesis and is encoded by VITAMIN C DEFECTIVE 1 (VTC1) in the Arabidopsis thaliana genome. Here, recombinant VTC1 was expressed, purified and crystallized. Diffraction data were obtained from VTC1 crystals grown in the absence and presence of substrate using X-rays. The ligand-free VTC1 crystal diffracted X-rays to 3.3 Å resolution and belonged to space group R32, with unit-cell parameters a = b = 183.6, c = 368.5 Å, α = β = 90, γ = 120°; the crystal of VTC1 in the presence of substrate diffracted X-rays to 1.75 Å resolution and belonged to space group P2 1 , with unit-cell parameters a = 70.8, b = 83.9, c = 74.5 Å, α = γ = 90.0, β = 114.9°.

Incorporating Space Science Content Into the Undergraduate Curriculum by the NASA Education Forums' Higher Education Working Group

NASA Astrophysics Data System (ADS)

Gross, N. A.; Buxner, S.; Cobabe-Ammann, E. A.; Fraknoi, A.; Moldwin, M.; Peticolas, L. M.; Low, R.; Schultz, G. R.

2013-12-01

As part of the NASA Education Forums, the Higher Education Working Group (HEWG) strives to support undergraduate science education through a variety of activities. These activities include: providing resource that incorporate space science topics into the existing undergraduate curriculum, understanding the role that community colleges play in STEM education and preparing STEM teachers, and identifying issues in diversity related to STEM education. To assess the best way of including space science into the undergraduate curriculum, the HEWG held a series of workshops and conducted surveys of undergraduate faculty who are conducting research in space science. During this engagement, the faculty expressed a need for a centralized repository of materials that can be used as part of already existing undergraduate courses in astronomy, physics, and earth science. Such a repository has since been developed, the 'EarthSpace Higher Education Clearing House (http://www.lpi.usra.edu/earthspace/) and it is still growing. Additional community tools, such as a newsletter, are provided through this website. To better understand the role and needs of community colleges, the HEWG undertook and extensive survey of community college STEM faculty. 187 faculty responded to the survey and the results show the extensive teaching load these faculty have, as well as the diverse demographics and the extent to which STEM teachers begin their preparation at 2 year institutions. Finally, the HEWG has begun to work on understanding the issues faced in increasing the diversity of the STEM work force. Progress and results of all this work will be summarized in this presentation.

Space transfer services as a precursor to space business parks

NASA Astrophysics Data System (ADS)

Smitherman, David V.

1998-01-01

Boeing Defense and Space Group and NASA, Marshall Space Flight Center conducted a study in 1996-1997 on the topic of commercial space business parks under the sponsorship of the former Office of Advanced Concepts at NASA Headquarters (Marshall 1997). The findings of this 7-month study are used to present possible strategies for near-term commercial developments in space. Related data from NASA studies on public space travel, and commercial space transportation are included along with the author's observations. It is hoped that this analysis will assist future entrepreneurs in the development of commercial space business parks. In conclusion, it appears that a market could soon become viable for commercial space transfer services, and that this market could form the infrastructure to grow the first commercial space business park.

Crystallization and preliminary crystallographic analysis of the cellulose biosynthesis-related protein CMCax from Acetobacter xylinum

DOE Office of Scientific and Technical Information (OSTI.GOV)

Kawano, Shin; Yasutake, Yoshiaki; Tajima, Kenji

2005-02-01

The cellulose biosynthesis-related protein CMCax from A. xylinum has been purified and crystallized. The crystals of CMCax belong to the primitive hexagonal space group P6{sub 1} or P6{sub 5}, with unit-cell parameters a = b = 89.1, c = 94.2 Å.

Inherent flexibility of CLIC6 revealed by crystallographic and solution studies.

PubMed

Ferofontov, Alisa; Strulovich, Roi; Marom, Milit; Giladi, Moshe; Haitin, Yoni

2018-05-02

Chloride intracellular channels (CLICs) are a family of unique proteins, that were suggested to adopt both soluble and membrane-associated forms. Moreover, following this unusual metamorphic change, CLICs were shown to incorporate into membranes and mediate ion conduction in vitro, suggesting multimerization upon membrane insertion. Here, we present a 1.8 Å resolution crystal structure of the CLIC domain of mouse CLIC6 (mCLIC6). The structure reveals a monomeric arrangement and shows a high degree of structural conservation with other CLICs. Small-angle X-ray scattering (SAXS) analysis of mCLIC6 demonstrated that the overall solution structure is similar to the crystallographic conformation. Strikingly, further analysis of the SAXS data using ensemble optimization method unveiled additional elongated conformations, elucidating high structural plasticity as an inherent property of the protein. Moreover, structure-guided perturbation of the inter-domain interface by mutagenesis resulted in a population shift towards elongated conformations of mCLIC6. Additionally, we demonstrate that oxidative conditions induce an increase in mCLIC6 hydrophobicity along with mild oligomerization, which was enhanced by the presence of membrane mimetics. Together, these results provide mechanistic insights into the metamorphic nature of mCLIC6.

Raman investigation with group theoretical method on structural polymorphism of the nonlinear optical hexamine: p-nitrophenol cocrystals

NASA Astrophysics Data System (ADS)

Vijayalakshmi, S.; Kalyanaraman, S.; Ravindran, T. R.

2014-09-01

We have synthesized organic non-centrosymmetric cocrystals of 1:1 and 1:2 mole ratios of non-proton-transferred hexamine and p-nitrophenol complexes by using a slow evaporation method. The cocrystal with different stoichiometric variation gets crystallized into different crystallographic structures. The non-proton-transfer process of the complexes and the charge transfer (CT) interaction are established through Fourier transform infrared (FTIR) spectroscopy. The contribution of the water molecule in the 1:2 adduct is explained through FTIR analysis. The result has an important bearing in our present study. Existence of two different crystallographic structures (polymorphism) is confirmed by the lower frequency modes that appeared in Raman spectra. The variation in the Raman active modes at lower frequencies that arise on account of polymorphism is addressed through factor group analysis. From the UV-vis analysis, the interesting result of hyperchromic and hypochromic shifts being observed in the 1:1 and 1:2 adducts, respectively, supports the polymorphic behavior. On seeing the variation in properties, particularly nonlinear optical properties, the higher second harmonic generation (SHG) efficiency compared with KDP is observed by using the Kurtz-Perry method for both complexes.

G-Strands on symmetric spaces

PubMed Central

2017-01-01

We study the G-strand equations that are extensions of the classical chiral model of particle physics in the particular setting of broken symmetries described by symmetric spaces. These equations are simple field theory models whose configuration space is a Lie group, or in this case a symmetric space. In this class of systems, we derive several models that are completely integrable on finite dimensional Lie group G, and we treat in more detail examples with symmetric space SU(2)/S1 and SO(4)/SO(3). The latter model simplifies to an apparently new integrable nine-dimensional system. We also study the G-strands on the infinite dimensional group of diffeomorphisms, which gives, together with the Sobolev norm, systems of 1+2 Camassa–Holm equations. The solutions of these equations on the complementary space related to the Witt algebra decomposition are the odd function solutions. PMID:28413343

Holidays in Space

NASA Image and Video Library

2017-12-20

The Rocket Garden at the Kennedy Space Center Visitor Complex in Florida is festively decorated and lit in green and red for Holidays in Space 2017. The event kicked off Dec. 20 with a dazzling performance by the dance group Fighting Gravity, followed by a fireworks finale. Holidays in Space 2017 includes nightly performances from Dec. 20 through 31, excluding Dec. 25.

Holidays in Space

NASA Image and Video Library

2017-12-20

The Rocket Garden at the Kennedy Space Center Visitor Complex in Florida is visible through an ornament-shaped doorway set up for Holidays in Space 2017. The event kicked off Dec. 20 with a dazzling performance by the dance group Fighting Gravity, followed by a fireworks finale. Holidays in Space 2017 includes nightly performances from Dec. 20 through 31, excluding Dec. 25.

Holidays in Space

NASA Image and Video Library

2017-12-20

The Rocket Garden and fountain at the Kennedy Space Center Visitor Complex in Florida are lit in green and red for Holidays in Space 2017. The event kicked off Dec. 20 with a dazzling performance by the dance group Fighting Gravity, followed by a fireworks finale. Holidays in Space 2017 includes nightly performances from Dec. 20 through 31, excluding Dec. 25.

Holidays in Space

NASA Image and Video Library

2017-12-20

The exterior of the Heroes and Legends exhibit at the Kennedy Space Center Visitor Complex in Florida is festively decorated for Holidays in Space 2017. The event kicked off Dec. 20 with a dazzling performance by the dance group Fighting Gravity, followed by a fireworks finale. Holidays in Space 2017 includes nightly performances from Dec. 20 through 31, excluding Dec. 25.

Space transportation alternatives for large space programs - The International Space University summer session - 1992

NASA Technical Reports Server (NTRS)

Palaszewski, Bryan

1993-01-01

The issues discussed in this paper are the result of a 10-week study by the Space Solar Power Program design project members and the Space Transportation Group at the International Space University (ISU) summer session of 1992 to investigate new paradigms in space propulsion and how those paradigms might reduce the costs for large space programs. The program plan was to place a series of power satellites in Earth orbit. Several designs were studied where many kW, MW or GW of power would be transmitted to Earth or to other spacecraft in orbit. During the summer session, a space solar power system was also detailed and analyzed. At ISU, the focus of the study was to foster and develop some of the new paradigms that may eliminate the barriers to low cost for space exploration and exploitation. Many international and technical aspects of a large multinational program were studied. Environmental safety, space construction and maintenance, legal and policy issues of frequency allocation, technology transfer and control and many other areas were addressed.

Effect of crystallographic orientation on the anodic formation of nanoscale pores/tubes in TiO 2 films

NASA Astrophysics Data System (ADS)

Kalantar-zadeh, K.; Sadek, A. Z.; Zheng, H.; Partridge, J. G.; McCulloch, D. G.; Li, Y. X.; Yu, X. F.; Wlodarski, W.

2009-10-01

Self-organized nanopores and nanotubes have been produced in thin films of titanium (Ti) prepared using filtered cathodic vacuum arc (FCVA), DC- and RF-sputter deposition systems. The anodization process was performed using a neutral electrolyte containing fluoride ions with an applied potential between 2 and 20 V (for clarity the results are only presented for 5 V). Scanning electron microscopy (SEM), atomic force microscopy (AFM) and X-ray diffraction (XRD) techniques were used to characterise the films. It was found that the crystallographic orientation of the Ti films played a significant role in determining whether pores or tubes were formed during the anodic etching process.

Correlation between crystallographic anisotropy and dendritic orientation selection of binary magnesium alloys.

PubMed

Du, Jinglian; Guo, Zhipeng; Zhang, Ang; Yang, Manhong; Li, Mei; Xiong, Shoumei

2017-10-19

Both synchrotron X-ray tomography and EBSD characterization revealed that the preferred growth directions of magnesium alloy dendrite change as the type and amount of solute elements. Such growth behavior was further investigated by evaluating the orientation-dependent surface energy and the subsequent crystallographic anisotropy via ab-initio calculations based on density functional theory and hcp lattice structure. It was found that for most binary magnesium alloys, the preferred growth direction of the α-Mg dendrite in the basal plane is always [Formula: see text], and independent on either the type or concentration of the additional elements. In non-basal planes, however, the preferred growth direction is highly dependent on the solute concentration. In particular, for Mg-Al alloys, this direction changes from [Formula: see text] to [Formula: see text] as the Al-concentration increased, and for Mg-Zn alloys, this direction changes from [Formula: see text] to [Formula: see text] or [Formula: see text] as the Zn-content varied. Our results provide a better understanding on the dendritic orientation selection and morphology transition of magnesium alloys at the atomic level.

Challenges in quantitative crystallographic characterization of 3D thin films by ACOM-TEM.

PubMed

Kobler, A; Kübel, C

2017-02-01

Automated crystal orientation mapping for transmission electron microscopy (ACOM-TEM) has become an easy to use method for the investigation of crystalline materials and complements other TEM methods by adding local crystallographic information over large areas. It fills the gap between high resolution electron microscopy and electron back scatter diffraction in terms of spatial resolution. Recent investigations showed that spot diffraction ACOM-TEM is a quantitative method with respect to sample parameters like grain size, twin density, orientation density and others. It can even be used in combination with in-situ tensile or thermal testing. However, there are limitations of the current method. In this paper we discuss some of the challenges and discuss solutions, e.g. we present an ambiguity filter that reduces the number of pixels with a '180° ambiguity problem'. For that an ACOM-TEM tilt series of nanocrystalline Pd thin films with overlapping crystallites was acquired and analyzed. Copyright © 2017. Published by Elsevier B.V.

Reintroducing electrostatics into macromolecular crystallographic refinement: application to neutron crystallography and DNA hydration.

PubMed

Fenn, Timothy D; Schnieders, Michael J; Mustyakimov, Marat; Wu, Chuanjie; Langan, Paul; Pande, Vijay S; Brunger, Axel T

2011-04-13

Most current crystallographic structure refinements augment the diffraction data with a priori information consisting of bond, angle, dihedral, planarity restraints, and atomic repulsion based on the Pauli exclusion principle. Yet, electrostatics and van der Waals attraction are physical forces that provide additional a priori information. Here, we assess the inclusion of electrostatics for the force field used for all-atom (including hydrogen) joint neutron/X-ray refinement. Two DNA and a protein crystal structure were refined against joint neutron/X-ray diffraction data sets using force fields without electrostatics or with electrostatics. Hydrogen-bond orientation/geometry favors the inclusion of electrostatics. Refinement of Z-DNA with electrostatics leads to a hypothesis for the entropic stabilization of Z-DNA that may partly explain the thermodynamics of converting the B form of DNA to its Z form. Thus, inclusion of electrostatics assists joint neutron/X-ray refinements, especially for placing and orienting hydrogen atoms. Copyright © 2011 Elsevier Ltd. All rights reserved.

Reintroducing Electrostatics into Macromolecular Crystallographic Refinement: Application to Neutron Crystallography and DNA Hydration

PubMed Central

Fenn, Timothy D.; Schnieders, Michael J.; Mustyakimov, Marat; Wu, Chuanjie; Langan, Paul; Pande, Vijay S.; Brunger, Axel T.

2011-01-01

Summary Most current crystallographic structure refinements augment the diffraction data with a priori information consisting of bond, angle, dihedral, planarity restraints and atomic repulsion based on the Pauli exclusion principle. Yet, electrostatics and van der Waals attraction are physical forces that provide additional a priori information. Here we assess the inclusion of electrostatics for the force field used for all-atom (including hydrogen) joint neutron/X-ray refinement. Two DNA and a protein crystal structure were refined against joint neutron/X-ray diffraction data sets using force fields without electrostatics or with electrostatics. Hydrogen bond orientation/geometry favors the inclusion of electrostatics. Refinement of Z-DNA with electrostatics leads to a hypothesis for the entropic stabilization of Z-DNA that may partly explain the thermodynamics of converting the B form of DNA to its Z form. Thus, inclusion of electrostatics assists joint neutron/X-ray refinements, especially for placing and orienting hydrogen atoms. PMID:21481775

Large magnetoresistance induced by crystallographic defects in FexTaS2 single crystals

NASA Astrophysics Data System (ADS)

Chen, Chih-Wei; Morosan, Emilia; Morosan's Group Team

The search for the materials that show large magnetoresistance and the mechanisms that induce it remains challenging in both experimental and theoretical aspects. The giant magnetoresistance in one class of materials, ferromagnetic conductors, is generally attributed to the misalignments of magnetic moments, which cause spin disorder scattering. Recently, very large magnetoresistance (>60 %) was discovered in the ferromagnetic Fe-intercalated transition metal dichalcogenide, Fe0.28TaS2 [Phys. Rev. B 91, 054426(2015)]. The mechanism that led to this large magnetoresistance was suggested to be due to the deviation of Fe concentration from commensurate values (1/4 or 1/3), which caused magnetic moments' misalignments. Here we report a study of FexTaS2 crystals with x close to the commensurate values. Our results qualitatively demonstrate that crystallographic defects significantly affect magnetoresistance in FexTaS2. This provides a way to search for large magnetoresistance in more intercalated transition metal dichalcogenides. This work is supported by the Department of Defense PECASE.

Crystallization and preliminary crystallographic analysis of porcine acylaminoacyl peptidase.

PubMed

Wright, Helena; Kiss, András L; Szeltner, Zoltán; Polgár, László; Fülöp, Vilmos

2005-10-01

Acylaminoacyl peptidase (also known as acylamino-acid-releasing enzyme or acylpeptide hydrolase; EC 3.4.19.1) is an unusual member of the prolyl oligopeptidase family catalysing the hydrolysis of an N-acylated peptide to an acylamino acid and a peptide with a free N-terminus. Acylaminoacyl peptidase purified from porcine liver has been crystallized in mother liquor containing 0.1 M Tris-HCl pH 7.0, 10%(w/v) polyethylene glycol 8000, 50 mM MgCl2 and 1%(w/v) CHAPS using the hanging-drop vapour-diffusion technique. A full data set to 3.4 A resolution was collected at ESRF beamline ID14-4 and space group C222 was assigned, with unit-cell parameters a = 84.8, b = 421.1, c = 212.0 A and four molecules in the asymmetric unit.

The effect of crystallographic misorientation and interfacial separation on jump-to-contact behavior and defect generation in aluminum

NASA Astrophysics Data System (ADS)

Khajehvand, Milad; Sepehrband, Panthea

2018-07-01

The jump-to-contact (JC) phenomenon for (111)-oriented surfaces in aluminum at room temperature is studied via molecular dynamics simulations. The effect of crystallographic misorientation and interfacial distance on the JC behavior and distribution of the resultant defects at the interface is investigated. The effect of misorientation on the critical distance for JC is found to be negligible. However, when JC occurs, different distribution of defects is observed for various misorientation angles. The density of defects is shown to be a function of interfacial distance for low misorientation angles, but independent of it for misorientation angles of ∼30 ± 10°.

Target space pseudoduality in supersymmetric sigma models on symmetric spaces

NASA Astrophysics Data System (ADS)

Sarisaman, Mustafa

We discuss the target space pseudoduality in supersymmetric sigma models on symmetric spaces. We first consider the case where sigma models based on real compact connected Lie groups of the same dimensionality and give examples using three dimensional models on target spaces. We show explicit construction of nonlocal conserved currents on the pseudodual manifold. We then switch the Lie group valued pseudoduality equations to Lie algebra valued ones, which leads to an infinite number of pseudoduality equations. We obtain an infinite number of conserved currents on the tangent bundle of the pseudo-dual manifold. Since pseudoduality imposes the condition that sigma models pseudodual to each other are based on symmetric spaces with opposite curvatures (i.e. dual symmetric spaces), we investigate pseudoduality transformation on the symmetric space sigma models in the third chapter. We see that there can be mixing of decomposed spaces with each other, which leads to mixings of the following expressions. We obtain the pseudodual conserved currents which are viewed as the orthonormal frame on the pullback bundle of the tangent space of G˜ which is the Lie group on which the pseudodual model based. Hence we obtain the mixing forms of curvature relations and one loop renormalization group beta function by means of these currents. In chapter four, we generalize the classical construction of pseudoduality transformation to supersymmetric case. We perform this both by component expansion method on manifold M and by orthonormal coframe method on manifold SO( M). The component method produces the result that pseudoduality transformation is not invertible at all points and occurs from all points on one manifold to only one point where riemann normal coordinates valid on the second manifold. Torsion of the sigma model on M must vanish while it is nonvanishing on M˜, and curvatures of the manifolds must be constant and the same because of anticommuting grassmann numbers. We obtain

KENNEDY SPACE CENTER, FLA. - In the Columbia Debris Hangar, Shuttle Launch Director Mike Leinbach (left) talks to members of the Stafford-Covey Return to Flight Task Group (SCTG) about reconstruction efforts. Chairing the task group are Richard O. Covey (second from right), former Space Shuttle commander, and Thomas P. Stafford, Apollo commander. Chartered by NASA Administrator Sean O’Keefe, the task group will perform an independent assessment of NASA’s implementation of the final recommendations by the Columbia Accident Investigation Board.

NASA Image and Video Library

2003-08-05

KENNEDY SPACE CENTER, FLA. - In the Columbia Debris Hangar, Shuttle Launch Director Mike Leinbach (left) talks to members of the Stafford-Covey Return to Flight Task Group (SCTG) about reconstruction efforts. Chairing the task group are Richard O. Covey (second from right), former Space Shuttle commander, and Thomas P. Stafford, Apollo commander. Chartered by NASA Administrator Sean O’Keefe, the task group will perform an independent assessment of NASA’s implementation of the final recommendations by the Columbia Accident Investigation Board.

Space station needs attributes and architectural options study costing working group briefing

NASA Technical Reports Server (NTRS)

1983-01-01

Individuals in the United States who understand the promise of materials processing in space and who also are senior technical personnel associated with commercial firms that process materials: (1) endorsed the concept of a space station as a desirable national asset; (2) stated that a commercial MPS research program is mandatory to extend commericalization of space for materials processing; and (3) described in general terms a national research laboratory and free flying facilities that are needed. Participants agreed that industry R&D is motivated largely by market pull rather than by technology push, that initial interest is low-g materials research; and that to farther, commercial market assurance (a salable product) is a must.

Preliminary X-ray crystallographic analysis of glutathione transferase zeta 1 (GSTZ1a-1a)

DOE Office of Scientific and Technical Information (OSTI.GOV)

Boone, Christopher D.; Zhong, Guo; Smeltz, Marci

2014-01-21

Crystals of glutathione transferase zeta 1 were grown and shown to diffract X-rays to 3.1 Å resolution. They belonged to space group P1, with unit-cell parameters a = 42.0, b = 49.6, c = 54.6 Å, α = 82.9, β = 69.9, γ = 73.4°.

Space Law and Weapons in Space

NASA Astrophysics Data System (ADS)

Mosteshar, Sa'id

2017-07-01

Although legal principles to govern space were discussed as early as the mid-1950s, they were not formalized until the Outer Space Treaty (OST) of 1967 was adopted and came into force. The Outer Space Treaty establishes a number of principles affecting the placement of weapons in outer space. In particular, it provides for the peaceful use of earth's moon along with other celestial bodies and prohibits the testing of any types of weapons on such bodies. More generally the OST forbids the placement of nuclear weapons or other weapons of mass destruction in outer space. In addition, there are a number of disarmament treaties and agreements emanating from the UN Office for Disarmament Affairs and the Conference on Disarmament that are relevant to weapons in space. One of the fundamental question that arises is what constitutes a weapon and does its placement in space breach the requirement that outer space be used exclusively for peaceful purposes. For example, does a satellite used to control and direct an armed drone breach the peaceful use provision of the OST? There may be risks that without international norms governments and sub-state groups may acquire and use armed drones in ways that threaten regional stability, laws of war, and the role of domestic rule of law in decisions to use force. The nature of weapons and other questions of laws affecting the placement of weapons in space, as well as the use of space assets for non-peaceful purposes, are thus of real significance when considering space law and weapons in space. Examining the characteristics that render a space object a weapon and the role of intent and perception in the issues that arise become essential aspects to consider. This also necessitates examining dual-use systems common to many space systems and operations.

Human 17β-hydroxysteroid dehydrogenase-ligand complexes: crystals of different space groups with various cations and combined seeding and co-crystallization

NASA Astrophysics Data System (ADS)

Zhu, D.-W.; Han, Q.; Qiu, W.; Campbell, R. L.; Xie, B.-X.; Azzi, A.; Lin, S.-X.

1999-01-01

Human estrogenic 17β-hydroxysteroid dehydrogenase (17β-HSD1) is responsible for the synthesis of active estrogens that stimulate the proliferation of breast cancer cells. The enzyme has been crystallized using a Mg 2+/PEG (3500)/β-octyl glucoside system [Zhu et al., J. Mol. Biol. 234 (1993) 242]. The space group of these crystals is C2. Here we report that cations can affect 17β-HSD1 crystallization significantly. In the presence of Mn 2+ instead of Mg 2+, crystals have been obtained in the same space group with similar unit cell dimensions. In the presence of Li + and Na + instead of Mg 2+, the space group has been changed to P2 12 12 1. A whole data set for a crystal of 17ß-HSD1 complex with progesterone grown in the presence of Li + has been collected to 1.95 Å resolution with a synchrotron source. The cell dimensions are a=41.91 Å, b=108.21 Å, c=117.00 Å. The structure has been preliminarily determined by molecular replacement, yielding important information on crystal packing in the presence of different cations. In order to further understand the structure-function relationship of 17β-HSD1, enzyme complexes with several ligands have been crystallized. As the steroids have very low aqueous solubility, we used a combined method of seeding and co-crystallization to obtain crystals of 17β-HSD1 complexed with various ligands. This method provides ideal conditions for growing complex crystals, with ligands such as 20α-hydroxysteroid progesterone, testosterone and 17β-methyl-estradiol-NADP +. Several complex structures have been determined with reliable electronic density of the bound ligands.

Holidays in Space

NASA Image and Video Library

2017-12-20

At the Kennedy Space Center Visitor Complex in Florida, the first night of Holidays in Space 2017 ended with a spectacular fireworks finale. Holidays in Space 2017 kicked off Dec. 20 and includes nightly performances by the dance group Fighting Gravity, which uses optical illusions, black light and the interplay of light and dark in its gravity-defying choreography. The event runs through 31, excluding Dec. 25.

Holidays in Space

NASA Image and Video Library

2017-12-20

At the Kennedy Space Center Visitor Complex in Florida, Holidays in Space 2017 kicked off with a dazzling performance by the dance group Fighting Gravity, which uses optical illusions, black light and the interplay of light and dark in its gravity-defying choreography. Holidays in Space 2017 kicked off Dec. 20 and includes nightly performances and fireworks from Dec. 20 through 31, excluding Dec. 25.

Crystallization and preliminary crystallographic analysis of human common-type acylphosphatase

PubMed Central

Yeung, Rachel C. Y.; Lam, Sonia Y.; Wong, Kam-Bo

2006-01-01

Human acylphosphatase, an 11 kDa enzyme that catalyzes the hydrolysis of carboxyl phosphate bonds, has been studied extensively as a model system for amyloid-fibril formation. However, the structure is still not known of any isoform of human acylphosphatase. Here, the crystallization and preliminary X-­ray diffraction data analysis of human common-type acylphosphatase are reported. Crystals of human common-type acylphosphatase have been grown by the sitting-drop vapour-diffusion method at 289 K using polyethylene glycol 4000 as precipitant. Diffraction data were collected to 1.45 Å resolution at 100 K. The crystals belong to space group P212121, with unit-cell parameters a = 42.58, b = 47.23, c = 57.26 Å. PMID:16511269

Review on space weather in Latin America. 1. The beginning from space science research

NASA Astrophysics Data System (ADS)

Denardini, Clezio Marcos; Dasso, Sergio; Gonzalez-Esparza, J. Americo

2016-11-01

The present work is the first of a three-part review on space weather in Latin America. It comprises the evolution of several Latin American institutions investing in space science since the 1960s, focusing on the solar-terrestrial interactions, which today is commonly called space weather. Despite recognizing advances in space research in all of Latin America, this review is restricted to the development observed in three countries in particular (Argentina, Brazil and Mexico), due to the fact that these countries have recently developed operational centers for monitoring space weather. The review starts with a brief summary of the first groups to start working with space science in Latin America. This first part of the review closes with the current status and the research interests of these groups, which are described in relation to the most significant works and challenges of the next decade in order to aid in the solving of space weather open issues.

Improved ligand geometries in crystallographic refinement using AFITT in PHENIX

DOE PAGES

Janowski, Pawel A.; Moriarty, Nigel W.; Kelley, Brian P.; ...

2016-08-31

Modern crystal structure refinement programs rely on geometry restraints to overcome the challenge of a low data-to-parameter ratio. While the classical Engh and Huber restraints work well for standard amino-acid residues, the chemical complexity of small-molecule ligands presents a particular challenge. Most current approaches either limit ligand restraints to those that can be readily described in the Crystallographic Information File (CIF) format, thus sacrificing chemical flexibility and energetic accuracy, or they employ protocols that substantially lengthen the refinement time, potentially hindering rapid automated refinement workflows.PHENIX–AFITTrefinement uses a full molecular-mechanics force field for user-selected small-molecule ligands during refinement, eliminating the potentiallymore » difficult problem of finding or generating high-quality geometry restraints. It is fully integrated with a standard refinement protocol and requires practically no additional steps from the user, making it ideal for high-throughput workflows.PHENIX–AFITTrefinements also handle multiple ligands in a single model, alternate conformations and covalently bound ligands. Here, the results of combiningAFITTand thePHENIXsoftware suite on a data set of 189 protein–ligand PDB structures are presented. Refinements usingPHENIX–AFITTsignificantly reduce ligand conformational energy and lead to improved geometries without detriment to the fit to the experimental data. Finally, for the data presented,PHENIX–AFITTrefinements result in more chemically accurate models for small-molecule ligands.« less

Investigation of rail wheel steel crystallographic texture changes due to modification and thermomechanical treatment

NASA Astrophysics Data System (ADS)

Lychagina, T.; Nikolayev, D.; Sanin, A.; Tatarko, J.; Ullemeyer, K.

2015-04-01

In this work crystallographic texture for a set of rail wheel steel samples with different regimes of thermo-mechanical treatment and with and without modification by system Al-Mg-Si- Fe-C-Ca-Ti-Ce was measured by neutron diffraction. The texture measurements were carried out by using time-of-flight technique at SKAT diffractometer situated at IBR-2 reactor (Dubna, JINR, Russia). The three complete pole figures (110), (200), (211) of α-Fe phase in 5°×5°grid were extracted from a set of 1368 spectra measured for each sample. The samples were cut from rail wheel rim and from transitional zone (between rail wheel hub and wheel disk). It was concluded that the steel modification and some changes in the heat treatment modes of the rail wheels from the experimental (modified) and the conventional (non-modified) steel lead to reorientation of texture component.

Making media work in space: an interdisciplinary perspective on media and communication requirements for current and future space communities

NASA Astrophysics Data System (ADS)

Babidge, S.; Cokley, J.; Gordon, F.; Louw, E.

2005-10-01

As humans expand into space communities will form. These have already begun to form in small ways, such as long-duration missions on the International Space Station and the space shuttle, and small-scale tourist excursions into space. Social, behavioural and communications data emerging from such existing communities in space suggest that the physically-bounded, work-oriented and traditionally male-dominated nature of these extremely remote groups present specific problems for the resident astronauts, groups of them viewed as ‘communities’, and their associated groups who remain on Earth, including mission controllers, management and astronauts’ families. Notionally feminine group attributes such as adaptive competence, social adaptation skills and social sensitivity will be crucial to the viability of space communities and in the absence of gender equity, ‘staying in touch’ by means of ‘news from home’ becomes more important than ever. A template of news and media forms and technologies is suggested to service those needs and enhance the social viability of future terraforming activities.

Ants in Space

NASA Image and Video Library

2014-01-13

ISS038-E-029106 (12 Jan. 2014) --- The Ant Forage Habitat Facility is featured in this image photographed by an Expedition 38 crew member on the International Space Station. The study examines the behavior of ants by comparing groups living on Earth to those in space.

Ants in Space

NASA Image and Video Library

2014-01-13

ISS038-E-029133 (12 Jan. 2014) --- The Ant Forage Habitat Facility is featured in this image photographed by an Expedition 38 crew member on the International Space Station. The study examines the behavior of ants by comparing groups living on Earth to those in space.

Ants in Space

NASA Image and Video Library

2014-01-14

ISS038-E-029161 (12 Jan. 2014) --- The Ant Forage Habitat Facility is featured in this image photographed by an Expedition 38 crew member on the International Space Station. The study examines the behavior of ants by comparing groups living on Earth to those in space.

Cloning, expression, purification and preliminary X-ray crystallographic analysis of mouse protein arginine methyltransferase 7.

PubMed

Cura, Vincent; Troffer-Charlier, Nathalie; Lambert, Marie-Annick; Bonnefond, Luc; Cavarelli, Jean

2014-01-01

Protein arginine methyltransferase 7 (PRMT7) is a unique but less characterized member of the family of protein arginine methyltransferases (PRMTs) that plays a role in male germline gene imprinting. PRMT7 is the only known PRMT member that catalyzes the monomethylation but not the dimethylation of the target arginine residues and harbours two catalytic domains in tandem. PRMT7 genes from five different species were cloned and expressed in Escherichia coli and Sf21 insect cells. Four gave soluble proteins from Sf21 cells, of which two were homogeneous and one gave crystals. The mouse PRMT7 structure was solved by the single anomalous dispersion method using a crystal soaked with thimerosal that diffracted to beyond 2.1 Å resolution. The crystal belonged to space group P4(3)2(1)2, with unit-cell parameters a = b = 97.4, c = 168.1 Å and one PRMT7 monomer in the asymmetric unit. The structure of another crystal form belonging to space group I222 was solved by molecular replacement.

Structure and function of proteins investigated by crystallographic and spectroscopic time-resolved methods

NASA Astrophysics Data System (ADS)

Purwar, Namrta

Biomolecules play an essential role in performing the necessary functions for life. The goal of this thesis is to contribute to an understanding of how biological systems work on the molecular level. We used two biological systems, beef liver catalase (BLC) and photoactive yellow protein (PYP). BLC is a metalloprotein that protects living cells from the harmful effects of reactive oxygen species by converting H2O2 into water and oxygen. By binding nitric oxide (NO) to the catalase, a complex was generated that mimics the Cat-H2O2 adduct, a crucial intermediate in the reaction promoted by the catalase. The Cat-NO complex is obtained by using a convenient NO generator (1-(N,N-diethylamino)diazen-1-ium-1,2-diolate). Concentrations up to 100˜200 mM are reached by using a specially designed glass cavity. With this glass apparatus and DEANO, sufficient NO occupation is achieved and structure determination of the catalase with NO bound to the heme iron becomes possible. Structural changes upon NO binding are minute. NO has a slightly bent geometry with respect to the heme normal, which results in a substantial overlap of the NO orbitals with the iron-porphyrin molecular orbitals. From the structure of the iron-NO complex, conclusions on the electronic properties of the heme iron can be drawn that ultimately lead to an insight into the catalytic properties of this enzyme. Enzyme kinetics is affected by additional parameters such as temperature and pH. Additionally, in crystallography, the absorbed X-ray dose may impair protein function. To address the effect of these parameters, we performed time-resolved crystallographic experiments on a model system, PYP. By collecting multiple time-series on PYP at increasing X-ray dose levels, we determined a kinetic dose limit up to which kinetically meaningful X-ray data sets can be collected. From this, we conclude that comprehensive time-series spanning up to 12 orders of magnitude in time can be collected from a single PYP

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

PubMed Central

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

2011-01-01

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

Sociological aspects of permanent manned occupancy of space.

PubMed

Bluth, B J

1981-01-01

The author examines human experiences with isolation and confined groups to determine the sociological aspects of social isolation in space. Precedent experiences include Antarctic stations, oceanographic research vessels, submarines, undersea laboratories, and space simulators. The Soviet experience with multiple-person crews on the Salyut 6 space station is explored. Sociological aspects of isolation and confinement aboard a space station include physiological stress, social and psychological stress, group size and composition, group organization, architectural programming, privacy, and work/rest scheduling.

Antarctic Space Analog Program

NASA Technical Reports Server (NTRS)

Palinkas, Lawrence A; Gunderson, E. K. Eric; Johnson, Jeffrey C.; Holland, Albert W.

1998-01-01

The primary aim of this project was to examine group dynamics and individual performance in extreme, isolated environments and identify human factors requirements for long-duration space missions using data collected in an analog environment. Specifically, we wished to determine: 1) the characteristics of social relations in small groups of individuals living and working together in extreme, isolated environments, and 2) the environmental, social and psychological determinants of performance effectiveness in such groups. These two issues were examined in six interrelated studies using data collected in small, isolated research stations in Antarctica from 1963 to the present. Results from these six studies indicated that behavior and performance on long-duration space flights is likely to be seasonal or cyclical, situational, social, and salutogenic in nature. The project responded to two NASA program emphases for FY 1997 as described in the NRA: 1) the primary emphasis of the Behavior and Performance Program on determining long-term individual and group performance responses to space, identifying critical factors affecting those responses and understanding underlying mechanisms involved in behavior and performance, and developing and using ground-based models and analogs for studying space-related behavior and performance; and 2) the emphasis of the Data Analysis Program on extended data analysis. Results from the study were used to develop recommendations for the design and development of pre-flight crew training and in-flight psychological countermeasures for long-duration manned space missions.

Space station propulsion requirements study

NASA Technical Reports Server (NTRS)

Wilkinson, C. L.; Brennan, S. M.

1985-01-01

Propulsion system requirements to support Low Earth Orbit (LEO) manned space station development and evolution over a wide range of potential capabilities and for a variety of STS servicing and space station operating strategies are described. The term space station and the overall space station configuration refers, for the purpose of this report, to a group of potential LEO spacecraft that support the overall space station mission. The group consisted of the central space station at 28.5 deg or 90 deg inclinations, unmanned free-flying spacecraft that are both tethered and untethered, a short-range servicing vehicle, and a longer range servicing vehicle capable of GEO payload transfer. The time phasing for preferred propulsion technology approaches is also investigated, as well as the high-leverage, state-of-the-art advancements needed, and the qualitative and quantitative benefits of these advancements on STS/space station operations. The time frame of propulsion technologies applicable to this study is the early 1990's to approximately the year 2000.

Space transportation alternatives for large space programs: The International Space University Summer Session, 1992

NASA Technical Reports Server (NTRS)

Palaszewski, Bryan A.

1993-01-01

In 1992, the International Space University (ISU) held its Summer Session in Kitakyushu, Japan. This paper summarizes and expands upon some aspects of space solar power and space transportation that were considered during that session. The issues discussed in this paper are the result of a 10-week study by the Space Solar Power Program design project members and the Space Transportation Group to investigate new paradigms in space propulsion and how those paradigms might reduce the costs for large space programs. The program plan was to place a series of power satellites in Earth orbit. Several designs were studied where many kW, MW, or GW of power would be transmitted to Earth or to other spacecraft in orbit. During the summer session, a space solar power system was also detailed and analyzed. A high-cost space transportation program is potentially the most crippling barrier to such a space power program. At ISU, the focus of the study was to foster and develop some of the new paradigms that may eliminate the barriers to low cost for space exploration and exploitation. Many international and technical aspects of a large multinational program were studied. Environmental safety, space construction and maintenance, legal and policy issues of frequency allocation, technology transfer and control and many other areas were addressed. Over 120 students from 29 countries participated in this summer session. The results discussed in this paper, therefore, represent the efforts of many nations.

Crystallization and preliminary crystallographic analysis of mannosyl-3-phosphoglycerate synthase from Rubrobacter xylanophilus

DOE Office of Scientific and Technical Information (OSTI.GOV)

Sá-Moura, Bebiana; Albuquerque, Luciana; Empadinhas, Nuno

2008-08-01

The enzyme mannosyl-3-phosphoglycerate synthase from R. xylanophilus has been expressed, purified and crystallized. The crystals belong to the hexagonal space group P6{sub 5}22 and diffract to 2.2 Å resolution. Rubrobacter xylanophilus is the only Gram-positive bacterium known to synthesize the compatible solute mannosylglycerate (MG), which is commonly found in hyperthermophilic archaea and some thermophilic bacteria. Unlike the salt-dependent pattern of accumulation observed in (hyper)thermophiles, in R. xylanophilus MG accumulates constitutively. The synthesis of MG in R. xylanophilus was tracked from GDP-mannose and 3-phosphoglycerate, but the genome sequence of the organism failed to reveal any of the genes known to bemore » involved in this pathway. The native enzyme was purified and its N-terminal sequence was used to identify the corresponding gene (mpgS) in the genome of R. xylanophilus. The gene encodes a highly divergent mannosyl-3-phosphoglycerate synthase (MpgS) without relevant sequence homology to known mannosylphosphoglycerate synthases. In order to understand the specificity and enzymatic mechanism of this novel enzyme, it was expressed in Escherichia coli, purified and crystallized. The crystals thus obtained belonged to the hexagonal space group P6{sub 5}22 and contained two protein molecules per asymmetric unit. The structure was solved by SIRAS using a mercury derivative.« less

Space Science

NASA Image and Video Library

1990-10-01

Using the Solar Vector Magnetograph, a solar observation facility at NASA's Marshall Space Flight Center (MSFC), scientists from the National Space Science and Technology Center (NSSTC) in Huntsville, Alabama, are monitoring the explosive potential of magnetic areas of the Sun. This effort could someday lead to better prediction of severe space weather, a phenomenon that occurs when blasts of particles and magnetic fields from the Sun impact the magnetosphere, the magnetic bubble around the Earth. When massive solar explosions, known as coronal mass ejections, blast through the Sun's outer atmosphere and plow toward Earth at speeds of thousands of miles per second, the resulting effects can be harmful to communication satellites and astronauts outside the Earth's magnetosphere. Like severe weather on Earth, severe space weather can be costly. On the ground, the magnetic storm wrought by these solar particles can knock out electric power. The researchers from MSFC and NSSTC's solar physics group develop instruments for measuring magnetic fields on the Sun. With these instruments, the group studies the origin, structure, and evolution of the solar magnetic field and the impact it has on Earth's space environment. This photograph shows the Solar Vector Magnetograph and Dr. Mona Hagyard of MSFC, the director of the observatory who leads the development, operation and research program of the Solar Vector Magnetograph.

Holidays in Space

NASA Image and Video Library

2017-12-20

Snowflakes are projected onto a Saturn IB rocket on display in the Rocket Garden at the Kennedy Space Center Visitor Complex in Florida. The rockets in the exhibit are lit in green and red for Holidays in Space 2017. The event kicked off Dec. 20 with a dazzling performance by the dance group Fighting Gravity, followed by a fireworks finale. Holidays in Space 2017 includes nightly performances from Dec. 20 through 31, excluding Dec. 25.

Electrical properties of NiAs-type MnTe films with preferred crystallographic plane of (110)

DOE Office of Scientific and Technical Information (OSTI.GOV)

Yang, L.; Wang, Z. H., E-mail: zhwang@imr.ac.cn; Zhang, Z. D.

2016-01-28

NiAs-type manganese telluride (MnTe) films with preferred crystallographic plane of (110) were prepared on Si/SiO{sub 2} substrates by pulsed laser deposition. X-ray diffraction (XRD) of the films was studied at different temperatures. The XRD peak of MnTe (110) films shifts to higher angle with decreasing temperature, showing the decrease of the lattice parameter. Resistivity of the films was studied in the temperature range of 2–350 K. The bump between 150 and 250 K was observed in the films, which may be related to the special s-d and p-d overlaps induced by the compressed lattice. The magnon drag effect near its Néel temperaturemore » T{sub N} and enlarged magnetic-elastic coupling below 100 K were observed and analyzed in details.« less

Attention Modulates Spatio-temporal Grouping

PubMed Central

Aydın, Murat; Herzog, Michael H.; Öğmen, Haluk

2011-01-01

Dynamic stimuli are ubiquitous in natural viewing conditions implying that grouping operations need to operate, not only in space, but also jointly in space and time. Moreover, in natural viewing, attention plays an important role in controlling how resources are allocated. We investigated how attention interacts with spatiotemporal perceptual grouping by using a bistable stimulus, called the Ternus-Pikler display. Ternus-Pikler displays can give rise to two different motion percepts, called Element Motion (EM) and Group Motion (GM), the former dominating at short Inter-Stimulus Intervals (ISIs) and the latter at long ISIs. Our results indicate that GM grouping requires more attentional resources than EM grouping. Different theoretical accounts of perceptual grouping and attention are discussed and evaluated in the light of the current results. PMID:21266181

Crystallographic analysis of the solid-state dewetting of polycrystalline gold film using automated indexing in a transmission electron microscope

DOE Office of Scientific and Technical Information (OSTI.GOV)

Jang, S. A.; Lee, H. J.; Oh, Y. J., E-mail: yjoh@hanbat.ac.kr

We analyzed the effect of crystallographic anisotropy on the morphological evolution of a 12-nm-thick gold film during solid-state dewetting at high temperatures using automated indexing tool in a transmission electron microscopy. Dewetting initiated at grain-boundary triple junctions adjacent to large grains resulting from abnormal grain growth driven by (111) texture development. Voids at the junctions developed shapes with faceted edges bounded by low-index crystal planes. The kinetic mobility of the edges varied with the crystal orientation normal to the edges, with a predominance of specific edges with the slowest retraction rates as the annealing time was increased.

Momentum-space structure of quasielastic spin fluctuations in Ce 3Pd 20Si 6

DOE PAGES

Portnichenko, P. Y.; Cameron, A. S.; Surmach, M. A.; ...

2015-03-13

Surrounded by heavy-fermion metals, Ce 3Pd 20Si 6 is one of the heaviest-electron systems known to date. Here we used high-resolution neutron spectroscopy to observe low-energy magnetic scattering from a single crystal of this compound in the paramagnetic state. We investigated its temperature dependence and distribution in momentum space, which was not accessible in earlier measurements on polycrystalline samples. At low temperatures, a quasielastic magnetic response with a half-width Γ ≈ 0.1 meV persists with varying intensity all over the Brillouin zone. It forms a broad hump centered at the (111) scattering vector, surrounded by minima of intensity at (002),more » (220), and equivalent wave vectors. The momentum-space structure distinguishes this signal from a simple crystal-field excitation at 0.31 meV, suggested previously, and rather lets us ascribe it to short-range dynamical correlations between the neighboring Ce ions, mediated by the itinerant heavy f electrons via the Ruderman-Kittel-Kasuya-Yosida mechanism. With increasing temperature, the energy width of the signal follows the conventional T 1/2 law, Γ(T)=Γ0+A√T. Lastly, the momentum-space symmetry of the quasielastic response suggests that it stems from the simple-cubic Ce sublattice occupying the 8c Wyckoff site, whereas the crystallographically inequivalent 4a site remains magnetically silent in this material.« less

"Con Café, Compañerismo, y Calidad": Latina Women Fashioning a Writing Group into a Space of Praxis and Belonging

ERIC Educational Resources Information Center

Hurtig, Janise

2016-01-01

This article explores the spatial practices through which a group of Mexican immigrant women, participants in a school-based writing workshop I facilitated for four years, molded and gave meaning to our weekly writing routine to foster inclusivity as the basis for collective teaching and learning--creating what I refer to as a space of praxis and…

Structure-energy relationship in barbituric acid: a calorimetric, computational, and crystallographic study.

PubMed

Roux, María Victoria; Temprado, Manuel; Notario, Rafael; Foces-Foces, Concepción; Emel'yanenko, Vladimir N; Verevkin, Sergey P

2008-08-14

This paper reports the value of the standard (p(o) = 0.1 MPa) molar enthalpy of formation in the gas phase at T = 298.15 K for barbituric acid. The enthalpies of combustion and sublimation were measured by static bomb combustion calorimetry and transference (transpiration) method in a saturated N2 stream and a gas-phase enthalpy of formation value of -(534.3 +/- 1.7) kJ x mol(-1) was determined at T = 298.15 K. G3-calculated enthalpies of formation are in very good agreement with the experimental value. The behavior of the sample as a function of the temperature was studied by differential scanning calorimetry, and a new polymorph of barbituric acid at high temperature was found. In the solid state, two anhydrous forms are known displaying two out of the six hydrogen-bonding patterns observed in the alkyl/alkenyl derivatives retrieved from the Cambridge Crystallographic Database. The stability of these motifs has been analyzed by theoretical calculations. X-ray powder diffraction technique was used to establish to which polymorphic form corresponds to the commercial sample used in this study and to characterize the new form at high temperature.

The Crystal Structure of Oxaliplatin: A Case of Overlooked Pseudo Symmetry.

PubMed

Johnstone, Timothy C

2014-01-08

The crystal structure of the anticancer drug oxaliplatin, [Pt( R,R- DACH)(oxalate)] (DACH = diaminocyclohexane), was first reported in the non-centrosymmetric space group P2 1 , confirming the sole presence of the R , R enantiomer of the DACH ligand [M. A. Bruck et al. , Inorg. Chim. Acta , 92 (1984) 279-284]. It was later proposed that the crystal structure is better described in the centrosymmetric space group P2 1 /m, signifying the presence of the compound as a racemic mixture [A. S. Abu-Surrah et al. , Polyhedron , 22 (2003) 1529-1534]. Herein is presented a reinvestigation of this crystal structure, which shows that the discrepancy between the two proposed space group assignments arises from overlooked pseudo symmetry. The crystal structures of the synthetic precursor to oxaliplatin, Pt( R , R -DACH)I 2 , and a platinum(IV) derivative, trans -[Pt( R , R -DACH)(oxalate)(OH) 2 ], were also determined, and the absolute configuration of the DACH ligand in each was confirmed to be R , R . A spectroscopic investigation of the optical rotatory dispersion (ORD) of the oxaliplatin crystals was carried out to further confirm the lack of the true crystallographic mirror plane required for a P2 1 /m solution. The ORD was theoretically simulated, in one instance, by applying the Kramers-Kronig transform to the computed circular dichroism spectrum and was found to corroborate the spectroscopic and crystallographic findings. Finally, a brief discussion is given of the importance of discussing the details of nuanced crystal structures and of providing evidence in addition to X-ray structure determination if chemically unexpected results are obtained.

The Crystal Structure of Oxaliplatin: A Case of Overlooked Pseudo Symmetry

PubMed Central

Johnstone, Timothy C.

2013-01-01

The crystal structure of the anticancer drug oxaliplatin, [Pt(R,R-DACH)(oxalate)] (DACH = diaminocyclohexane), was first reported in the non-centrosymmetric space group P21, confirming the sole presence of the R,R enantiomer of the DACH ligand [M. A. Bruck et al., Inorg. Chim. Acta, 92 (1984) 279–284]. It was later proposed that the crystal structure is better described in the centrosymmetric space group P21/m, signifying the presence of the compound as a racemic mixture [A. S. Abu-Surrah et al., Polyhedron, 22 (2003) 1529–1534]. Herein is presented a reinvestigation of this crystal structure, which shows that the discrepancy between the two proposed space group assignments arises from overlooked pseudo symmetry. The crystal structures of the synthetic precursor to oxaliplatin, Pt(R,R-DACH)I2, and a platinum(IV) derivative, trans-[Pt(R,R-DACH)(oxalate)(OH)2], were also determined, and the absolute configuration of the DACH ligand in each was confirmed to be R,R. A spectroscopic investigation of the optical rotatory dispersion (ORD) of the oxaliplatin crystals was carried out to further confirm the lack of the true crystallographic mirror plane required for a P21/m solution. The ORD was theoretically simulated, in one instance, by applying the Kramers-Kronig transform to the computed circular dichroism spectrum and was found to corroborate the spectroscopic and crystallographic findings. Finally, a brief discussion is given of the importance of discussing the details of nuanced crystal structures and of providing evidence in addition to X-ray structure determination if chemically unexpected results are obtained. PMID:24415827

On the relationship between cumulative correlation coefficients and the quality of crystallographic data sets.

PubMed

Wang, Jimin; Brudvig, Gary W; Batista, Victor S; Moore, Peter B

2017-12-01

In 2012, Karplus and Diederichs demonstrated that the Pearson correlation coefficient CC 1/2 is a far better indicator of the quality and resolution of crystallographic data sets than more traditional measures like merging R-factor or signal-to-noise ratio. More specifically, they proposed that CC 1/2 be computed for data sets in thin shells of increasing resolution so that the resolution dependence of that quantity can be examined. Recently, however, the CC 1/2 values of entire data sets, i.e., cumulative correlation coefficients, have been used as a measure of data quality. Here, we show that the difference in cumulative CC 1/2 value between a data set that has been accurately measured and a data set that has not is likely to be small. Furthermore, structures obtained by molecular replacement from poorly measured data sets are likely to suffer from extreme model bias. © 2017 The Protein Society.

Selective class IIa histone deacetylase inhibition via a nonchelating zinc-binding group.

PubMed

Lobera, Mercedes; Madauss, Kevin P; Pohlhaus, Denise T; Wright, Quentin G; Trocha, Mark; Schmidt, Darby R; Baloglu, Erkan; Trump, Ryan P; Head, Martha S; Hofmann, Glenn A; Murray-Thompson, Monique; Schwartz, Benjamin; Chakravorty, Subhas; Wu, Zining; Mander, Palwinder K; Kruidenier, Laurens; Reid, Robert A; Burkhart, William; Turunen, Brandon J; Rong, James X; Wagner, Craig; Moyer, Mary B; Wells, Carrow; Hong, Xuan; Moore, John T; Williams, Jon D; Soler, Dulce; Ghosh, Shomir; Nolan, Michael A

2013-05-01

In contrast to studies on class I histone deacetylase (HDAC) inhibitors, the elucidation of the molecular mechanisms and therapeutic potential of class IIa HDACs (HDAC4, HDAC5, HDAC7 and HDAC9) is impaired by the lack of potent and selective chemical probes. Here we report the discovery of inhibitors that fill this void with an unprecedented metal-binding group, trifluoromethyloxadiazole (TFMO), which circumvents the selectivity and pharmacologic liabilities of hydroxamates. We confirm direct metal binding of the TFMO through crystallographic approaches and use chemoproteomics to demonstrate the superior selectivity of the TFMO series relative to a hydroxamate-substituted analog. We further apply these tool compounds to reveal gene regulation dependent on the catalytic active site of class IIa HDACs. The discovery of these inhibitors challenges the design process for targeting metalloenzymes through a chelating metal-binding group and suggests therapeutic potential for class IIa HDAC enzyme blockers distinct in mechanism and application compared to current HDAC inhibitors.

Positive psychological effects of space missions

NASA Astrophysics Data System (ADS)

Ritsher, Jennifer Boyd; Ihle, Eva C.; Kanas, Nick

2005-07-01

Being in space is a powerful experience that can have an enduring, positive impact on the psychological well-being of astronauts and cosmonauts. We sought to examine the frequency, intensity and distribution of such salutogenic experiences among persons who have flown in space, using a questionnaire we developed based on the scientific literature and first person accounts. All participants reported positive effects of being in space, but the degree of change varied widely, and some experiences were particularly common. Three of our five predicted attitude behavior relationships were supported by the data. Response patterns did not vary according to demographics or time in space. Cluster analysis yielded two groups of participants. One group was generally more reactive and also placed a higher priority on perceptions of space than did the other group. We conclude that positive experiences are common among space travelers and seem to cluster into meaningful patterns that may be consequential for Mars missions. We consider the possible selection, training, and monitoring issues raised by our findings.

Space Station Workshop: Commercial Missions and User Requirements

NASA Technical Reports Server (NTRS)

1988-01-01

The topics of discussion addressed during a three day workshop on commercial application in space are presented. Approximately half of the program was directed towards an overview and orientation to the Space Station Project; the technical attributes of space; and present and future potential commercial opportunities. The remaining time was spent addressing technological issues presented by previously-formed industry working groups, who attempted to identify the technology needs, problems or issues faced and/or anticipated by the following industries: extraction (mining, agriculture, petroleum, fishing, etc.); fabrication (manufacturing, automotive, aircraft, chemical, pharmaceutical and electronics); and services (communications, transportation and retail robotics). After the industry groups presented their technology issues, the workshop divided into smaller discussion groups composed of: space experts from NASA; academia; industry experts in the appropriate disciplines; and other workshop participants. The needs identified by the industry working groups, space station technical requirements, proposed commercial ventures and other issues related to space commercialization were discussed. The material summarized and reported are the consensus from the discussion groups.

KENNEDY SPACE CENTER, FLA. - The Stafford-Covey Return to Flight Task Group (SCTG) inspects debris in the Columbia Debris Hangar. At right is the model of the left wing that has been used during recovery operations. Chairing the task group are Richard O. Covey, former Space Shuttle commander, and Thomas P. Stafford (third from right, foreground), Apollo commander. Chartered by NASA Administrator Sean O’Keefe, the task group will perform an independent assessment of NASA’s implementation of the final recommendations by the Columbia Accident Investigation Board.

NASA Image and Video Library

2003-08-05

KENNEDY SPACE CENTER, FLA. - The Stafford-Covey Return to Flight Task Group (SCTG) inspects debris in the Columbia Debris Hangar. At right is the model of the left wing that has been used during recovery operations. Chairing the task group are Richard O. Covey, former Space Shuttle commander, and Thomas P. Stafford (third from right, foreground), Apollo commander. Chartered by NASA Administrator Sean O’Keefe, the task group will perform an independent assessment of NASA’s implementation of the final recommendations by the Columbia Accident Investigation Board.

Build Your Own Space Station

NASA Technical Reports Server (NTRS)

Bolinger, Allison

2016-01-01

This presentation will be used to educate elementary students on the purposes and components of the International Space Station and then allow them to build their own space stations with household objects and then present details on their space stations to the rest of the group.

Outreach of Astronomy with emphasis to the Solar System by the Space group in Greece

NASA Astrophysics Data System (ADS)

Moussas, X.; Dialynas, K.; Babasides, G.; Fasoulopoulos, G.; Dimitropoulou, V.; Prassopoulos, D.; Kouphos, S.; Spandagos, E.; Strikis, J.

We have a long tradition in Space and Solar System outreach at the University of Athens (Space Group). We have contributed with many popular science articles in encyclopaedias (a total of some 200000 words), magazines and newspapers, public lectures around Greece and radio and TV programmes. We contribute in exhibitions for the public on many occasions (e.g. The British Exploration of the Planets, an exhibition organized by the British Council, at Eugenides Foundation and The Planetarium, where I prepared some 15 posters). We are preparing an outreach site of Astrophysics with sections for the planets, the exploration of the solar system and solar terrestrial relations. I am preparing several posters for the planets. We organize with the Hellenic Physical Union a series of Astrophysics Lectures at the University of Athens. Together with the Hellenic Physical Union we are planning to produce a theatrical play and CD or DVD concerning the planets. We have excellent collaboration with the amateur astronomers allover Greece and Cyprus. We organize, together with Physics or mathematics teachers in high schools several events related to astronomical observations (e.g. Venus transit, solar eclipe, astronomy nights). 1 We also organize popular science programmes in TV channels. I brief we consider Astronomy and especially the planetary system as a "Great Attractor" of pupil and the general public to science and we use it on every occasion for the benefit of the pupil and science. 2

Shape and crystallographic orientation of nanodiamonds for quantum sensing.

PubMed

Ong, S Y; Chipaux, M; Nagl, A; Schirhagl, R

2017-05-03

Nanodiamonds with dimensions down to a few tens of nanometers containing nitrogen-vacancy (NV) color centers have revealed their potential as powerful and versatile quantum sensors with a unique combination of spatial resolution and sensitivity. The NV centers allow transducing physical properties, such as strain, temperature, and electric or magnetic field, to an optical transition that can be detected in the single photon range. For example, this makes it possible to sense a single electron spin or a few nuclear spins by detecting their magnetic resonance. The location and orientation of these defects with respect to the diamond surface play a crucial role in interpreting the data and predicting their sensitivities. Despite its relevance, the geometry of these nanodiamonds has never been thoroughly investigated. Without accurate data, spherical models have been applied to interpret or predict results in the past. With the use of High Resolution Transmission Electron Microscopy (HR-TEM), Scanning Electron Microscopy (SEM) and Atomic Force Microscopy (AFM), we investigated nanodiamonds with an average hydrodynamic diameter of 25 nm (the most common type for quantum sensing) and found a flake-like geometry, with 23.2 nm and 4.5 nm being the average lateral and vertical dimensions. We have also found evidence for a preferred crystallographic orientation of the main facet in the (110) direction. Furthermore, we discuss the consequences of this difference in geometry on diamond-based applications. Shape not only influences the creation efficiency of nitrogen-vacancy centers and their quantum coherence properties (and thus sensing performance), but also the optical properties of the nanodiamonds, their interaction with living cells, and their surface chemistry.

Space Station

NASA Image and Video Library

1952-01-01

This is a von Braun 1952 space station concept. In a 1952 series of articles written in Collier's, Dr. Wernher von Braun, then Technical Director of the Army Ordnance Guided Missiles Development Group at Redstone Arsenal, wrote of a large wheel-like space station in a 1,075-mile orbit. This station, made of flexible nylon, would be carried into space by a fully reusable three-stage launch vehicle. Once in space, the station's collapsible nylon body would be inflated much like an automobile tire. The 250-foot-wide wheel would rotate to provide artificial gravity, an important consideration at the time because little was known about the effects of prolonged zero-gravity on humans. Von Braun's wheel was slated for a number of important missions: a way station for space exploration, a meteorological observatory and a navigation aid. This concept was illustrated by artist Chesley Bonestell.

Deep Pyriform Space: Anatomical Clarifications and Clinical Implications.

PubMed

Surek, Christopher K; Vargo, James; Lamb, Jerome

2016-07-01

The purpose of this study was to define the anatomical boundaries, transformation in the aging face, and clinical implications of the Ristow space. The authors propose a title of deep pyriform space for anatomical continuity. The deep pyriform space was dissected in 12 hemifacial fresh cadaver dissections. Specimens were divided into three separate groups. For group 1, dimensions were measured and plaster molds were fashioned to evaluate shape and contour. For group 2, the space was injected percutaneously with dyed hyaluronic acid to examine proximity relationships to adjacent structures. For group 3, the space was pneumatized to evaluate its cephalic extension. The average dimensions of the deep pyriform space are 1.1 × 0.9 cm. It is bounded medially by the depressor septi nasi and cradled laterally and superficially in a "half-moon" shape by the deep medial cheek fat and lip elevators. The angular artery courses on the roof of the space within a septum between the space and deep medial cheek fat. Pneumatization of the space traverses cephalic to the level of the tear trough ligament in a plane deep to the premaxillary space. The deep pyriform space is a midface cavity cradled by the pyriform aperture and deep medial cheek compartment. Bony recession of the maxilla with age predisposes this space for use as a potential area of deep volumization to support overlying cheek fat and draping lip elevators. The position of the angular artery in the roof of the space allows safe injection on the bone without concern for vascular injury.

Responding to the Concerns of Student Cultural Groups: Redesigning Spaces for Cultural Centers

ERIC Educational Resources Information Center

McDowell, Anise Mazone; Higbee, Jeanne L.

2014-01-01

This paper describes the engagement of a student committee in redesigning an entire floor of a university union to accommodate student cultural centers and provide space in a fair and equitable manner. The reorganization focused on the process as well as the task of allocating space, with an emphasis on the opportunity to foster the development of…

Crystallographic studies of the complex of human HINT1 protein with a non-hydrolyzable analog of Ap4A.

PubMed

Dolot, Rafał; Kaczmarek, Renata; Sęda, Aleksandra; Krakowiak, Agnieszka; Baraniak, Janina; Nawrot, Barbara

2016-06-01

Histidine triad nucleotide-binding protein 1 (HINT1) represents the most ancient and widespread branch in the histidine triad proteins superfamily. HINT1 plays an important role in various biological processes, and it has been found in many species. Here, we report the first structure (at a 2.34Å resolution) of a complex of human HINT1 with a non-hydrolyzable analog of an Ap4A dinucleotide, containing bis-phosphorothioated glycerol mimicking a polyphosphate chain, obtained from a primitive monoclinic space group P21 crystal. In addition, the apo form of hHINT1 at the space group P21 refined to 1.92Å is reported for comparative studies. Copyright © 2016 Elsevier B.V. All rights reserved.

Crystal Structure Studies of Low-Ca Pyroxenes from LL-Group Chondritic Meteorites

NASA Astrophysics Data System (ADS)

Artioli, G.; Davoli, G.; Sighinolfi, G. P.

1993-07-01

One orthorhombic (Pbca) and two monoclinic (P2(sub)1/c) single crystals of low-Ca pyroxenes were extracted from unequilibrated chondritic meteorites of the LL-group. The results of the crystal structure refinements performed using x-ray diffraction data indicate that: (1) the intracrystalline Fe-Mg distribution over the M1 and M2 crystallographic sites of the Parnallee (LL-3) orthoenstatite is consistent with a temperature of 960 degrees C for the closure of the exchange equilibrium process; and (2) the structural state and intracristalline Fe-Mg order in the Soko Banja (LL-4) and Jolomba (LL-6) clinoenstatites indicate a closing temperature of at least 1000-1100 degrees C, with no significant reequilibration at lower temperatures. The present data represent the first detailed crystallographic investigation of pyroxenes from LL-chondrites and support the hypothesis that the chondrule pyroxenes bear a distinct memory of rapid cooling in the solar nebular and that thermal metamorphism in the parent body, if present, was totally unsufficient to allow reequilibration of the pyroxene minerals to the low-temperature ordered crystal structures. The data also indicate that, assuming low or mild pressure and shock effects, there is no well-defined correlation between equilibrium temperature of the mineral phases and the alleged petrologic type of the meteorites. This evidence is consistent with a rubble-pile model for the parent body accretional history, or with an onion-shell model with very low thermal-peak metamorphism, as it is assumed for a very small object.

Anagostic interactions in chiral separation. Polymorphism in a [Co(II)(L)] complex: Crystallographic and theoretical studies

NASA Astrophysics Data System (ADS)

Awwadi, Firas F.; Hodali, Hamdallah A.

2018-02-01

Syntheses and crystal structures of two polymorphs of the complex [Co(II)(L)], where H2L = 2,2'-[cis-1,2-diaminocyclohexanediylbis (nitrilo-methylidyne)]bis (5-dimethyl-amino]phenol, have been studied. The two polymorphs concomitantly crystallized by vapour diffusion of solvent. The first polymorph (I) crystallized as a racemate in the centrosymmetric tetragonal I41/a space group. The second polymorph (II) crystallized in the chiral orthorhombic space group P212121. The chiral conformers of symmetrical cis-1,2-disubstituted cyclohexane molecules cannot be resolved in the liquid or gas phases, due to the rapid ring inversion. In the present study, the two chiral conformers are present in crystals of polymorph I, whereas, only one chiral conformer is present in crystals of polymorph II. Crystal structure analysis indicated that the formation of two different polymorphs of [Co(II)(L)] complex can be rationalized based on Csbnd H⋯Co anagostic interactions. Density Functional Theory (DFT) calculations indicated that Csbnd H⋯Co interactions are due to HOMO-LUMO interactions.

Cloning, expression, purification and preliminary X-­ray crystallographic analysis of mouse protein arginine methyltransferase 7

PubMed Central

Cura, Vincent; Troffer-Charlier, Nathalie; Lambert, Marie-Annick; Bonnefond, Luc; Cavarelli, Jean

2014-01-01

Protein arginine methyltransferase 7 (PRMT7) is a unique but less characterized member of the family of protein arginine methyltransferases (PRMTs) that plays a role in male germline gene imprinting. PRMT7 is the only known PRMT member that catalyzes the monomethylation but not the dimethylation of the target arginine residues and harbours two catalytic domains in tandem. PRMT7 genes from five different species were cloned and expressed in Escherichia coli and Sf21 insect cells. Four gave soluble proteins from Sf21 cells, of which two were homogeneous and one gave crystals. The mouse PRMT7 structure was solved by the single anomalous dispersion method using a crystal soaked with thimerosal that diffracted to beyond 2.1 Å resolution. The crystal belonged to space group P43212, with unit-cell parameters a = b = 97.4, c = 168.1 Å and one PRMT7 monomer in the asymmetric unit. The structure of another crystal form belonging to space group I222 was solved by molecular replacement. PMID:24419624

Homology groups for particles on one-connected graphs

NASA Astrophysics Data System (ADS)

MaciÄ Żek, Tomasz; Sawicki, Adam

2017-06-01

We present a mathematical framework for describing the topology of configuration spaces for particles on one-connected graphs. In particular, we compute the homology groups over integers for different classes of one-connected graphs. Our approach is based on some fundamental combinatorial properties of the configuration spaces, Mayer-Vietoris sequences for different parts of configuration spaces, and some limited use of discrete Morse theory. As one of the results, we derive the closed-form formulae for ranks of the homology groups for indistinguishable particles on tree graphs. We also give a detailed discussion of the second homology group of the configuration space of both distinguishable and indistinguishable particles. Our motivation is the search for new kinds of quantum statistics.

Cloning, preparation and preliminary crystallographic studies of penicillin V acylase autoproteolytic processing mutants

PubMed Central

Chandra, P. Manish; Brannigan, James A.; Prabhune, Asmita; Pundle, Archana; Turkenburg, Johan P.; Dodson, G. Guy; Suresh, C. G.

2005-01-01

The crystallization of three catalytically inactive mutants of penicillin V acylase (PVA) from Bacillus sphaericus in precursor and processed forms is reported. The mutant proteins crystallize in different primitive monoclinic space groups that are distinct from the crystal forms for the native enzyme. Directed mutants and clone constructs were designed to study the post-translational autoproteolytic processing of PVA. The catalytically inactive mutants will provide three-dimensional structures of precursor PVA forms, plus open a route to the study of enzyme–substrate complexes for this industrially important enzyme. PMID:16508111

Space Station Habitability Research

NASA Technical Reports Server (NTRS)

Clearwater, Yvonne A.

1988-01-01

The purpose and scope of the Habitability Research Group within the Space Human Factors Office at the NASA/Ames Research Center is described. Both near-term and long-term research objectives in the space human factors program pertaining to the U.S. manned Space Station are introduced. The concept of habitability and its relevancy to the U.S. space program is defined within a historical context. The relationship of habitability research to the optimization of environmental and operational determinants of productivity is discussed. Ongoing habitability research efforts pertaining to living and working on the Space Station are described.

Space Station habitability research

NASA Technical Reports Server (NTRS)

Clearwater, Y. A.

1986-01-01

The purpose and scope of the Habitability Research Group within the Space Human Factors Office at the NASA/Ames Research Cente is described. Both near-term and long-term research objectives in the space human factors program pertaining to the U.S. manned Space Station are introduced. The concept of habitability and its relevancy to the U.S. space program is defined within a historical context. The relationship of habitability research to the optimization of environmental and operational determinants of productivity is discussed. Ongoing habitability research efforts pertaining to living and working on the Space Station are described.

Space Station habitability research.

PubMed

Clearwater, Y A

1988-02-01

The purpose and scope of the Habitability Research Group within the Space Human Factors Office at the NASA/Ames Research Center is described. Both near-term and long-term research objectives in the space human factors program pertaining to the U.S. manned Space Station are introduced. The concept of habitability and its relevancy to the U.S. space program is defined within a historical context. The relationship of habitability research to the optimization of environmental and operational determinants of productivity is discussed. Ongoing habitability research efforts pertaining to living and working on the Space Station are described.

Space Biology and Medicine. Volume 4; Health, Performance, and Safety of Space Crews

NASA Technical Reports Server (NTRS)

Dietlein, Lawrence F. (Editor); Pestov, Igor D. (Editor)

2004-01-01

Volume IV is devoted to examining the medical and associated organizational measures used to maintain the health of space crews and to support their performance before, during, and after space flight. These measures, collectively known as the medical flight support system, are important contributors to the safety and success of space flight. The contributions of space hardware and the spacecraft environment to flight safety and mission success are covered in previous volumes of the Space Biology and Medicine series. In Volume IV, we address means of improving the reliability of people who are required to function in the unfamiliar environment of space flight as well as the importance of those who support the crew. Please note that the extensive collaboration between Russian and American teams for this volume of work resulted in a timeframe of publication longer than originally anticipated. Therefore, new research or insights may have emerged since the authors composed their chapters and references. This volume includes a list of authors' names and addresses should readers seek specifics on new information. At least three groups of factors act to perturb human physiological homeostasis during space flight. All have significant influence on health, psychological, and emotional status, tolerance, and work capacity. The first and most important of these factors is weightlessness, the most specific and radical change in the ambient environment; it causes a variety of functional and structural changes in human physiology. The second group of factors precludes the constraints associated with living in the sealed, confined environment of spacecraft. Although these factors are not unique to space flight, the limitations they entail in terms of an uncomfortable environment can diminish the well-being and performance of crewmembers in space. The third group of factors includes the occupational and social factors associated with the difficult, critical nature of the

Space mechanisms needs for future NASA long duration space missions

NASA Technical Reports Server (NTRS)

Fusaro, Robert L.

1991-01-01

Future NASA long duration missions will require high performance, reliable, long lived mechanical moving systems. In order to develop these systems, high technology components, such as bearings, gears, seals, lubricants, etc., will need to be utilized. There has been concern in the NASA community that the current technology level in these mechanical component/tribology areas may not be adequate to meet the goals of long duration NASA mission such as Space Exploration Initiative (SEI). To resolve this concern, NASA-Lewis sent a questionnaire to government and industry workers (who have been involved in space mechanism research, design, and implementation) to ask their opinion if the current space mechanisms technology (mechanical components/tribology) is adequate to meet future NASA Mission needs and goals. In addition, a working group consisting of members from each NASA Center, DoD, and DOE was established to study the technology status. The results of the survey and conclusions of the working group are summarized.

Concept for an International Standard related to Space Weather Effects on Space Systems

NASA Astrophysics Data System (ADS)

Tobiska, W. Kent; Tomky, Alyssa

There is great interest in developing an international standard related to space weather in order to specify the tools and parameters needed for space systems operations. In particular, a standard is important for satellite operators who may not be familiar with space weather. In addition, there are others who participate in space systems operations that would also benefit from such a document. For example, the developers of software systems that provide LEO satellite orbit determination, radio communication availability for scintillation events (GEO-to-ground L and UHF bands), GPS uncertainties, and the radiation environment from ground-to-space for commercial space tourism. These groups require recent historical data, current epoch specification, and forecast of space weather events into their automated or manual systems. Other examples are national government agencies that rely on space weather data provided by their organizations such as those represented in the International Space Environment Service (ISES) group of 14 national agencies. Designers, manufacturers, and launchers of space systems require real-time, operational space weather parameters that can be measured, monitored, or built into automated systems. Thus, a broad scope for the document will provide a useful international standard product to a variety of engineering and science domains. The structure of the document should contain a well-defined scope, consensus space weather terms and definitions, and internationally accepted descriptions of the main elements of space weather, its sources, and its effects upon space systems. Appendices will be useful for describing expanded material such as guidelines on how to use the standard, how to obtain specific space weather parameters, and short but detailed descriptions such as when best to use some parameters and not others; appendices provide a path for easily updating the standard since the domain of space weather is rapidly changing with new advances

Hogtuvaite, a new beryllian member of the aenigmatite group from Norway, with new X-ray data on aenigmatite

USGS Publications Warehouse

Grauch, R.I.

1994-01-01

Hogtuvaite is a new beryllian member of the aenigmatite group that was discovered in Nordland County, Norway. It is a metamorphic mineral, hosted by Proterozoic granitic gneisses and mafic pegmatites of metamorphic origin. Compositional variations within and between gneiss-hosted samples of hogtuvaite are minimal; however, pegmatite-hosted samples of hogtuvaite are significantly different, containing less Al and Sn, and more Ti and Mn, than those from the gneisses. The mineralogical, optical and crystallographic properties of hogtuvaite are described. A new and uniquely indexed set of X-ray powder diffraction data for aenigmatite is presented. -from Authors

Aging and space travel

NASA Technical Reports Server (NTRS)

Mohler, S. R.

1982-01-01

The matter of aging and its relation to space vehicle crewmembers undertaking prolonged space missions is addressed. The capabilities of the older space traveler to recover from bone demineralization and muscle atrophy are discussed. Certain advantages of the older person are noted, for example, a greater tolerance of monotony and repetitious activities. Additional parameters are delineated including the cardiovascular system, the reproductive system, ionizing radiation, performance, and group dynamics.

Construction of hydrodynamic bead models from high-resolution X-ray crystallographic or nuclear magnetic resonance data.

PubMed Central

Byron, O

1997-01-01

Computer software such as HYDRO, based upon a comprehensive body of theoretical work, permits the hydrodynamic modeling of macromolecules in solution, which are represented to the computer interface as an assembly of spheres. The uniqueness of any satisfactory resultant model is optimized by incorporating into the modeling procedure the maximal possible number of criteria to which the bead model must conform. An algorithm (AtoB, for atoms to beads) that permits the direct construction of bead models from high resolution x-ray crystallographic or nuclear magnetic resonance data has now been formulated and tested. Models so generated then act as informed starting estimates for the subsequent iterative modeling procedure, thereby hastening the convergence to reasonable representations of solution conformation. Successful application of this algorithm to several proteins shows that predictions of hydrodynamic parameters, including those concerning solvation, can be confirmed. PMID:8994627

Fine refinement of solid state structure of racemic form of phospho-tyrosine employing NMR Crystallography approach.

PubMed

Paluch, Piotr; Pawlak, Tomasz; Oszajca, Marcin; Lasocha, Wieslaw; Potrzebowski, Marek J

2015-02-01

We present step by step facets important in NMR Crystallography strategy employing O-phospho-dl-tyrosine as model sample. The significance of three major techniques being components of this approach: solid state NMR (SS NMR), X-ray diffraction of powdered sample (PXRD) and theoretical calculations (Gauge Invariant Projector Augmented Wave; GIPAW) is discussed. Each experimental technique provides different set of structural constraints. From the PXRD measurement the size of the unit cell, space group and roughly refined molecular structure are established. SS NMR provides information about content of crystallographic asymmetric unit, local geometry, molecular motion in the crystal lattice and hydrogen bonding pattern. GIPAW calculations are employed for validation of quality of elucidation and fine refinement of structure. Crystal and molecular structure of O-phospho-dl-tyrosine solved by NMR Crystallography is deposited at Cambridge Crystallographic Data Center under number CCDC 1005924. Copyright © 2014 Elsevier Inc. All rights reserved.

KENNEDY SPACE CENTER, FLA. - Martin Wilson, with United Space Alliance, describes an orbiter’s Thermal Protection System for members of the Stafford-Covey Return to Flight Task Group (SCTG). Handling some of the blanket insulation are Dr. Kathryn Clark and Joe Engle. Third from left is Richard Covey, former Space Shuttle commander, who is co-chair of the SCTG, along with Thomas P. Stafford, Apollo commander. Chartered by NASA Administrator Sean O’Keefe, the task group will perform an independent assessment of NASA’s implementation of the final recommendations by the Columbia Accident Investigation Board.

NASA Image and Video Library

2003-08-06

KENNEDY SPACE CENTER, FLA. - Martin Wilson, with United Space Alliance, describes an orbiter’s Thermal Protection System for members of the Stafford-Covey Return to Flight Task Group (SCTG). Handling some of the blanket insulation are Dr. Kathryn Clark and Joe Engle. Third from left is Richard Covey, former Space Shuttle commander, who is co-chair of the SCTG, along with Thomas P. Stafford, Apollo commander. Chartered by NASA Administrator Sean O’Keefe, the task group will perform an independent assessment of NASA’s implementation of the final recommendations by the Columbia Accident Investigation Board.

Homing endonucleases from mobile group I introns: discovery to genome engineering

PubMed Central

2014-01-01

Homing endonucleases are highly specific DNA cleaving enzymes that are encoded within genomes of all forms of microbial life including phage and eukaryotic organelles. These proteins drive the mobility and persistence of their own reading frames. The genes that encode homing endonucleases are often embedded within self-splicing elements such as group I introns, group II introns and inteins. This combination of molecular functions is mutually advantageous: the endonuclease activity allows surrounding introns and inteins to act as invasive DNA elements, while the splicing activity allows the endonuclease gene to invade a coding sequence without disrupting its product. Crystallographic analyses of representatives from all known homing endonuclease families have illustrated both their mechanisms of action and their evolutionary relationships to a wide range of host proteins. Several homing endonucleases have been completely redesigned and used for a variety of genome engineering applications. Recent efforts to augment homing endonucleases with auxiliary DNA recognition elements and/or nucleic acid processing factors has further accelerated their use for applications that demand exceptionally high specificity and activity. PMID:24589358

Reconstruction of halo power spectrum from redshift-space galaxy distribution: cylinder-grouping method and halo exclusion effect

NASA Astrophysics Data System (ADS)

Okumura, Teppei; Takada, Masahiro; More, Surhud; Masaki, Shogo

2017-07-01

The peculiar velocity field measured by redshift-space distortions (RSD) in galaxy surveys provides a unique probe of the growth of large-scale structure. However, systematic effects arise when including satellite galaxies in the clustering analysis. Since satellite galaxies tend to reside in massive haloes with a greater halo bias, the inclusion boosts the clustering power. In addition, virial motions of the satellite galaxies cause a significant suppression of the clustering power due to non-linear RSD effects. We develop a novel method to recover the redshift-space power spectrum of haloes from the observed galaxy distribution by minimizing the contamination of satellite galaxies. The cylinder-grouping method (CGM) we study effectively excludes satellite galaxies from a galaxy sample. However, we find that this technique produces apparent anisotropies in the reconstructed halo distribution over all the scales which mimic RSD. On small scales, the apparent anisotropic clustering is caused by exclusion of haloes within the anisotropic cylinder used by the CGM. On large scales, the misidentification of different haloes in the large-scale structures, aligned along the line of sight, into the same CGM group causes the apparent anisotropic clustering via their cross-correlation with the CGM haloes. We construct an empirical model for the CGM halo power spectrum, which includes correction terms derived using the CGM window function at small scales as well as the linear matter power spectrum multiplied by a simple anisotropic function at large scales. We apply this model to a mock galaxy catalogue at z = 0.5, designed to resemble Sloan Digital Sky Survey-III Baryon Oscillation Spectroscopic Survey (BOSS) CMASS galaxies, and find that our model can predict both the monopole and quadrupole power spectra of the host haloes up to k < 0.5 {{h Mpc^{-1}}} to within 5 per cent.

Crystallization and preliminary crystallographic analysis of porcine acylaminoacyl peptidase

DOE Office of Scientific and Technical Information (OSTI.GOV)

Wright, Helena; Kiss, András L.; Szeltner, Zoltán

2005-10-01

Acylaminoacyl peptidase from porcine liver has been crystallized. Data were collected to 3.4 Å from native crystals and a search for heavy-atom derivatives is in progress. Acylaminoacyl peptidase (also known as acylamino-acid-releasing enzyme or acylpeptide hydrolase; EC 3.4.19.1) is an unusual member of the prolyl oligopeptidase family catalysing the hydrolysis of an N-acylated peptide to an acylamino acid and a peptide with a free N-terminus. Acylaminoacyl peptidase purified from porcine liver has been crystallized in mother liquor containing 0.1 M Tris–HCl pH 7.0, 10%(w/v) polyethylene glycol 8000, 50 mM MgCl{sub 2} and 1%(w/v) CHAPS using the hanging-drop vapour-diffusion technique. Amore » full data set to 3.4 Å resolution was collected at ESRF beamline ID14-4 and space group C222 was assigned, with unit-cell parameters a = 84.8, b = 421.1, c = 212.0 Å and four molecules in the asymmetric unit.« less

Visualization of Hyperconjugation and Subsequent Structural Distortions through 3D Printing of Crystal Structures.

PubMed

Mithila, Farha J; Oyola-Reynoso, Stephanie; Thuo, Martin M; Atkinson, Manza Bj

2016-01-01

Structural distortions due to hyperconjugation in organic molecules, like norbornenes, are well captured through X-ray crystallographic data, but are sometimes difficult to visualize especially for those applying chemical knowledge and are not chemists. Crystal structure from the Cambridge database were downloaded and converted to .stl format. The structures were then printed at the desired scale using a 3D printer. Replicas of the crystal structures were accurately reproduced in scale and any resulting distortions were clearly visible from the macroscale models. Through space interactions or effect of through space hyperconjugation was illustrated through loss of symmetry or distortions thereof. The norbornene structures exhibits distortion that cannot be observed through conventional ball and stick modelling kits. We show that 3D printed models derived from crystallographic data capture even subtle distortions in molecules. We translate such crystallographic data into scaled-up models through 3D printing.

Nuclear safety policy working group recommendations on nuclear propulsion safety for the space exploration initiative

NASA Technical Reports Server (NTRS)

Marshall, Albert C.; Lee, James H.; Mcculloch, William H.; Sawyer, J. Charles, Jr.; Bari, Robert A.; Cullingford, Hatice S.; Hardy, Alva C.; Niederauer, George F.; Remp, Kerry; Rice, John W.

1993-01-01

An interagency Nuclear Safety Working Group (NSPWG) was chartered to recommend nuclear safety policy, requirements, and guidelines for the Space Exploration Initiative (SEI) nuclear propulsion program. These recommendations, which are contained in this report, should facilitate the implementation of mission planning and conceptual design studies. The NSPWG has recommended a top-level policy to provide the guiding principles for the development and implementation of the SEI nuclear propulsion safety program. In addition, the NSPWG has reviewed safety issues for nuclear propulsion and recommended top-level safety requirements and guidelines to address these issues. These recommendations should be useful for the development of the program's top-level requirements for safety functions (referred to as Safety Functional Requirements). The safety requirements and guidelines address the following topics: reactor start-up, inadvertent criticality, radiological release and exposure, disposal, entry, safeguards, risk/reliability, operational safety, ground testing, and other considerations.

Compactification on phase space

NASA Astrophysics Data System (ADS)

Lovelady, Benjamin; Wheeler, James

2016-03-01

A major challenge for string theory is to understand the dimensional reduction required for comparison with the standard model. We propose reducing the dimension of the compactification by interpreting some of the extra dimensions as the energy-momentum portion of a phase-space. Such models naturally arise as generalized quotients of the conformal group called biconformal spaces. By combining the standard Kaluza-Klein approach with such a conformal gauge theory, we may start from the conformal group of an n-dimensional Euclidean space to form a 2n-dimensional quotient manifold with symplectic structure. A pair of involutions leads naturally to two n-dimensional Lorentzian manifolds. For n = 5, this leaves only two extra dimensions, with a countable family of possible compactifications and an SO(5) Yang-Mills field on the fibers. Starting with n=6 leads to 4-dimensional compactification of the phase space. In the latter case, if the two dimensions each from spacetime and momentum space are compactified onto spheres, then there is an SU(2)xSU(2) (left-right symmetric electroweak) field between phase and configuration space and an SO(6) field on the fibers. Such a theory, with minor additional symmetry breaking, could contain all parts of the standard model.

Amphiphilic inclusion spaces for various guests and regulation of fluorescence intensity of 1,8-bis(4-aminophenyl)anthracene crystals.

PubMed

Sugino, Misa; Hatanaka, Keisuke; Araki, Yusuke; Hisaki, Ichiro; Miyata, Mikiji; Tohnai, Norimitsu

2014-03-10

A host framework for inclusion of various guest molecules was investigated by preparation of inclusion crystals of 1,8-bis(4-aminophenyl)anthracene (1,8-BAPA) with organic solvents. X-ray crystallographic analysis revealed construction of the same inclusion space incorporating 1,8-BAPA and eight guest molecules including both non-polar (benzene) and polar guests (N,N-dimethylformamide, DMF). Fluorescence efficiencies varied depending on guest molecule polarity; DMF inclusion crystals exhibited the highest fluorescence intensity (ΦF=0.40), four times as high as that of a benzene inclusion crystal (ΦF=0.10). According to systematic investigations of inclusion phenomena, strong host–guest interactions and filling of the inclusion space led to a high fluorescence intensity. Temperature-dependent fluorescence spectral measurements revealed these factors effectively immobilised the host framework. Although hydrogen bonding commonly decreases fluorescence intensity, the present study demonstrated that such strong interactions provide excellent conditions for fluorescence enhancement. Thus, this remarkable behaviour has potential application toward sensing of highly polar molecules, such as biogenic compounds.

2004 Space Report: Environment and Strategy for Space Research at NATO's Research and Technology Organisation (RTO)

NASA Technical Reports Server (NTRS)

Woods-Vedeler, Jessica A.

2007-01-01

This report describes the motivation for and a strategy to enhance the NATO Research and Technology Organisation's (RTO) current space research effort to reflect NATO's growing military dependence on space systems. Such systems and services provided by these systems are critical elements of military operations. NATO uses space systems for operational planning and support, communication, radio navigation, multi-sensor and multi-domain demonstrations. Such systems are also used to promote regional stability. A quantitative analysis of work related to space in the NATO RTO showed that during the period of 1998 - 2004, 5% of the research pursued in the NATO RTO has been clearly focused on space applications. Challenging environmental and organizational barriers for increasing RTO space research were identified. In part, these include lack of sufficient space expertise representation on panels, the military sensitivity of space, current panel work loads and the need for specific technical recommendations from peers. A strategy for enhancing space research in the RTO is to create a limited-life Space Advisory Group (SAG) composed of Space Expert Consultants who are panel members with appropriate expertise and additional expertise from the nations. The SAG will recommend and find support in the nations for specific technical activities related to space in the areas of Space Science, Remote Sensing Data Analysis, Spacecraft Systems, Surveillance and Early Warning, Training and Simulation and Policy. An RTO Space Advisory Group will provide an organizational mechanism to gain recognition of RTO as a forum for trans-Atlantic defence space research and to enhance space research activities.

Crystallographic phase induced electro-optic properties of nanorod blend nematic liquid crystal.

PubMed

Kundu, Sudarshan; Hill, Jonathan P; Richards, Gary J; Ariga, Katsuhiko; Khan, Ali Hossain; Thupakula, Umamahesh; Acharya, Somobrata

2011-09-01

Ultrasmall ZnS or PbS nanorods encapsulated in fluid-like soft organic surfactants show excellent miscibility in the nematic liquid crystal (LC ZLI-4792) host resulting in a novel soft matter type blend with enhanced electro-optic properties. The ultranarrow ZnS rods are of wurtzite phase and possess a chemical bipolarity and a net dipole moment. The centrosymmetric ultranarrow PbS rods possess a finite size and shape dependent inherent dipole moment despite their cubic rock-salt structure. When an electric field is applied, the blend aligns along the direction of the field producing a local unidirectional orientation of the rods and LC directors, and defining a unique axis for the system. The local ordering significantly affects the global ordering of the blend allowing a more rapid response of the electro-optic properties. The degree and switching speed of the blends depend upon the magnitude of dipole moments present in the dopant nanorods. We show how a non-mesogenic element designed with preferential crystallographic phase can be introduced within a LC for improvement of the switching properties of the LC blend. These types of unique blends are a model for fundamental conceptual advances in general understanding of interaction behaviour leading consequently to a significant technological advancement for superior device fabrication.

Esrange Space Center, a Gate to Space

NASA Astrophysics Data System (ADS)

Widell, Ola

Swedish Space Corporation (SSC) is operating the Esrange Space Center in northern Sweden. Space operations have been performed for more than 40 years. We have a unique combination of maintaining balloon and rocket launch operations, and building payloads, providing space vehicles and service systems. Sub-orbital rocket flights with land recovery and short to long duration balloon flights up to weeks are offered. The geographical location, land recovery area and the long term experience makes Swedish Space Corporation and Esrange to an ideal gate for space activities. Stratospheric balloons are primarily used in supporting atmospheric research, validation of satellites and testing of space systems. Balloon operations have been carried out at Esrange since 1974. A large number of balloon flights are yearly launched in cooperation with CNES, France. Since 2005 NASA/CSBF and Esrange provide long duration balloon flights to North America. Flight durations up to 5 days with giant balloons (1.2 Million cubic metres) carrying heavy payload (up to 2500kg) with astronomical instruments has been performed. Balloons are also used as a crane for lifting space vehicles or parachute systems to be dropped and tested from high altitude. Many scientific groups both in US, Europe and Japan have indicated a great need of long duration balloon flights. Esrange will perform a technical polar circum balloon flight during the summer 2008 testing balloon systems and flight technique. We are also working on a permission giving us the opportunity on a circular stratospheric balloon flight around the North Pole.

Calculation of Crystallographic Texture of BCC Steels During Cold Rolling

NASA Astrophysics Data System (ADS)

Das, Arpan

2017-05-01

BCC alloys commonly tend to develop strong fibre textures and often represent as isointensity diagrams in φ 1 sections or by fibre diagrams. Alpha fibre in bcc steels is generally characterised by <110> crystallographic axis parallel to the rolling direction. The objective of present research is to correlate carbon content, carbide dispersion, rolling reduction, Euler angles (ϕ) (when φ 1 = 0° and φ 2 = 45° along alpha fibre) and the resulting alpha fibre texture orientation intensity. In the present research, Bayesian neural computation has been employed to correlate these and compare with the existing feed-forward neural network model comprehensively. Excellent match to the measured texture data within the bounding box of texture training data set has been already predicted through the feed-forward neural network model by other researchers. Feed-forward neural network prediction outside the bounds of training texture data showed deviations from the expected values. Currently, Bayesian computation has been similarly applied to confirm that the predictions are reasonable in the context of basic metallurgical principles, and matched better outside the bounds of training texture data set than the reported feed-forward neural network. Bayesian computation puts error bars on predicted values and allows significance of each individual parameters to be estimated. Additionally, it is also possible by Bayesian computation to estimate the isolated influence of particular variable such as carbon concentration, which exactly cannot in practice be varied independently. This shows the ability of the Bayesian neural network to examine the new phenomenon in situations where the data cannot be accessed through experiments.

On the structure and applications of the Bondi-Metzner-Sachs group

NASA Astrophysics Data System (ADS)

Alessio, Francesco; Esposito, Giampiero

This work is a pedagogical review dedicated to a modern description of the Bondi-Metzner-Sachs (BMS) group. Minkowski space-time has an interesting and useful group of isometries, but, for a generic space-time, the isometry group is simply the identity and hence provides no significant informations. Yet symmetry groups have important role to play in physics; in particular, the Poincaré group describing the isometries of Minkowski space-time plays a role in the standard definitions of energy-momentum and angular-momentum. For this reason alone it would seem to be important to look for a generalization of the concept of isometry group that can apply in a useful way to suitable curved space-times. The curved space-times that will be taken into account are the ones that suitably approach, at infinity, Minkowski space-time. In particular we will focus on asymptotically flat space-times. In this work, the concept of asymptotic symmetry group of those space-times will be studied. In the first two sections we derive the asymptotic group following the classical approach which was basically developed by Bondi, van den Burg, Metzner and Sachs. This is essentially the group of transformations between coordinate systems of a certain type in asymptotically flat space-times. In the third section the conformal method and the notion of “asymptotic simplicity” are introduced, following mainly the works of Penrose. This section prepares us for another derivation of the BMS group which will involve the conformal structure, and is thus more geometrical and fundamental. In the subsequent sections we discuss the properties of the BMS group, e.g. its algebra and the possibility to obtain as its subgroup the Poincaré group, as we may expect. The paper ends with a review of the BMS invariance properties of classical gravitational scattering discovered by Strominger, that are finding application to black hole physics and quantum gravity in the literature.

Environmental control/life support system for Space Station

NASA Technical Reports Server (NTRS)

Miller, C. W.; Heppner, D. B.; Schubert, F. H.; Dahlhausen, M. J.

1986-01-01

The functional, operational, and design load requirements for the Environmental Control/Life Support System (ECLSS) are described. The ECLSS is divided into two groups: (1) an atmosphere management group and (2) a water and waste management group. The interaction between the ECLSS and the Space Station Habitability System is examined. The cruciform baseline station design, the delta and big T module configuration, and the reference Space Station configuration are evaluated in terms of ECLSS requirements. The distribution of ECLSS equipment in a reference Space Station configuration is studied as a function of initial operating conditions and growth orbit capabilities. The benefits of water electrolysis as a Space Station utility are considered.

Purification, crystallization and preliminary crystallographic analysis of Streptococcus pyogenes laminin-binding protein Lbp

DOE Office of Scientific and Technical Information (OSTI.GOV)

Linke, Christian, E-mail: clin180@ec.auckland.ac.nz; Caradoc-Davies, Tom T.; Australian Synchrotron, Clayton, Victoria 3168

2008-02-01

The S. pyogenes laminin-binding protein Lbp, which is essential for adhesion to human laminin, has been expressed, purified and crystallized. The laminin-binding protein Lbp (Spy2007) from Streptococcus pyogenes (a group A streptococcus) mediates adhesion to the human basal lamina glycoprotein laminin. Accordingly, Lbp is essential in in vitro models of cell adhesion and invasion. However, the molecular and structural basis of laminin binding by bacteria remains unknown. Therefore, the lbp gene has been cloned for recombinant expression in Escherichia coli. Lbp has been purified and crystallized from 30%(w/v) PEG 1500 by the sitting-drop vapour-diffusion method. The crystals belonged to themore » monoclinic space group P2{sub 1}, with unit-cell parameters a = 42.62, b = 92.16, c = 70.61 Å, β = 106.27°, and diffracted to 2.5 Å resolution.« less

Girls InSpace project: A new space physics outreach initiative.

NASA Astrophysics Data System (ADS)

Abe Pacini, A.; Tegbaru, D.; Max, A., Sr.

2017-12-01

We present here the concept and state-of-art of the new space physics youth education and outreach initiative called "Girls InSpace project". The project goal is to spread quality scientific information to underrepresented groups, motivate girls in STEM and promote gender equality in the Space Physics area. Initially, the "Girls InSpace project" will be available in two languages (Portuguese and English) aiming to reach out to the youth of Brazil, United States, Nigeria, South Africa, Ethiopia and Angola. Eventually, the material will be translated to French and Spanish, focusing on French-speaking countries in Africa and Latin America. The project spans a collection of four books about a group of young girls and their adventures (always related to the sky and simultaneously introducing earth and space science concepts). Ancillary content such as a webpage, mobile applications and lesson plans are also in development. The books were written by a Space Physicist PhD woman, illustrated by a Brazilian young artist and commented by senior female scientists, creating positive role models for the next generation of girls in STEM. The story lines were drawn around the selected topics of astronomy and space physics, introducing scientific information to the target readers (girls from 8-13 years old) and enhancing their curiosity and critical thinking. The books instill the readers to explore the available extra web-content (with images, videos, interviews with scientists, real space data, coding and deeper scientific information) and game apps (with Virtual Reality components and real space images). Moreover, for teachers K-12, a collection of lesson plans will be made available, aiming to facilitate scientific content discussed in the books and inside classroom environments. Gender bias in STEM reported earlier this year in Nature and based on a study of the American Geophysical Union's member database showed a competitive disadvantage for women in the Earth and Space

The effect of plastic strain on the evolution of crystallographic texture in Zircaloy-2

NASA Astrophysics Data System (ADS)

Ballinger, R. G.; Lucas, G. E.; Pelloux, R. M.

1984-09-01

The evolution of crystallographic texture during plastic deformation was investigated in Zircaloy-2 using X-ray and metallographic techniques. Inverse pole figures, the resolved fraction of basal poles, and the volume fraction of twinned material, were determined as a function of plastic strain for several strain paths and initial textures at 298 K and 623 K. Incremental transverse platic strain ratios ( R) were mesured as a function of plastic strain. Texture rotation occurs early in the deformation process, after as little as 1.5% plastic strain. For compressive plastic strains, the resolved fraction of basal poles increases in the direction parallel to the strain axis. For tensile plastic strains, the resolved fraction of basal poles decreases in the direction parallel to the strain axis. The rate of change of the resolved fraction of basal poles with plastic strain is a function of the initial resolved fraction of basal poles. The texture rotation can be explained by considering the operation of the principal tensile twinning systems, {101¯2}<1¯011>.

Purification, Crystallization, and Preliminary Crystallographic Analysis of Deoxyuridine Triphosphate Nucleotidohydrolase from Arabidopsis Thaliana

DOE Office of Scientific and Technical Information (OSTI.GOV)

Bajaj,M.; Moriyama, H.

2007-01-01

The deoxyuridine triphosphate nucleotidohydrolase gene from Arabidopsis thaliana was expressed and the gene product was purified. Crystallization was performed by the hanging-drop vapour-diffusion method at 298 K using 2 M ammonium sulfate as the precipitant. X-ray diffraction data were collected to 2.2 Angstroms resolution using Cu K{alpha} radiation. The crystal belongs to the orthorhombic space group P212121, with unit-cell parameters a = 69.90, b = 70.86 Angstroms, c = 75.55 Angstroms . Assuming the presence of a trimer in the asymmetric unit, the solvent content was 30%, with a VM of 1.8 Angstroms 3 Da-1.

Purification, crystallization and preliminary crystallographic analysis of biotin protein ligase from Staphylococcus aureus.

PubMed

Pendini, Nicole R; Polyak, Steve W; Booker, Grant W; Wallace, John C; Wilce, Matthew C J

2008-06-01

Biotin protein ligase from Staphylococcus aureus catalyses the biotinylation of acetyl-CoA carboxylase and pyruvate carboxylase. Recombinant biotin protein ligase from S. aureus has been cloned, expressed and purified. Crystals were grown using the hanging-drop vapour-diffusion method using PEG 8000 as the precipitant at 295 K. X-ray diffraction data were collected to 2.3 A resolution from crystals using synchrotron X-ray radiation at 100 K. The diffraction was consistent with the tetragonal space group P4(2)2(1)2, with unit-cell parameters a = b = 93.665, c = 131.95.

Purification, crystallization and preliminary crystallographic analysis of biotin protein ligase from Staphylococcus aureus

PubMed Central

Pendini, Nicole R.; Polyak, Steve W.; Booker, Grant W.; Wallace, John C.; Wilce, Matthew C. J.

2008-01-01

Biotin protein ligase from Staphylococcus aureus catalyses the biotinylation of acetyl-CoA carboxylase and pyruvate carboxylase. Recombinant biotin protein ligase from S. aureus has been cloned, expressed and purified. Crystals were grown using the hanging-drop vapour-diffusion method using PEG 8000 as the precipitant at 295 K. X-ray diffraction data were collected to 2.3 Å resolution from crystals using synchrotron X-ray radiation at 100 K. The diffraction was consistent with the tetragonal space group P42212, with unit-cell parameters a = b = 93.665, c = 131.95. PMID:18540065

Polyimides Containing Pendent Phosphine Oxide Groups for Space Applications

NASA Technical Reports Server (NTRS)

Thompson, C. M.; Smith, J. G., Jr.; Watson, K. A.; Connell, J. W.

2002-01-01

As part of an ongoing materials development activity to produce high performance polymers that are durable to the space environment, phosphine oxide containing polyimides have been under investigation. A novel dianhydride was prepared from 2,5-dihydroxyphenyldiphenylphosphine oxide in good yield. The dianhydride was reacted with commercially available diamines, and a previously reported diamine was reacted with commercially available dianhydrides to prepare isomeric polyimides. The physical and mechanical properties, particularly thermal and optical properties, of the polymers were determined. One material exhibited a high glass transition temperature, high tensile properties, and low solar absorptivity. The chemistry, physical, and mechanical properties of these resins will be discussed.

Crystallographic analysis of human hemoglobin elucidates the structural basis of the potent and dual antisickling activity of pyridyl derivatives of vanillin

DOE Office of Scientific and Technical Information (OSTI.GOV)

Abdulmalik, Osheiza; Ghatge, Mohini S.; Musayev, Faik N.

2011-11-01

Pyridyl derivatives of vanillin increase the fraction of the more soluble oxygenated sickle hemoglobin and/or directly increase the solubility of deoxygenated sickle hemoglobin. Crystallographic analysis reveals the structural basis of the potent and dual antisickling activity of these derivatives. Vanillin has previously been studied clinically as an antisickling agent to treat sickle-cell disease. In vitro investigations with pyridyl derivatives of vanillin, including INN-312 and INN-298, showed as much as a 90-fold increase in antisickling activity compared with vanillin. The compounds preferentially bind to and modify sickle hemoglobin (Hb S) to increase the affinity of Hb for oxygen. INN-312 also ledmore » to a considerable increase in the solubility of deoxygenated Hb S under completely deoxygenated conditions. Crystallographic studies of normal human Hb with INN-312 and INN-298 showed that the compounds form Schiff-base adducts with the N-terminus of the α-subunits to constrain the liganded (or relaxed-state) Hb conformation relative to the unliganded (or tense-state) Hb conformation. Interestingly, while INN-298 binds and directs its meta-positioned pyridine-methoxy moiety (relative to the aldehyde moiety) further down the central water cavity of the protein, that of INN-312, which is ortho to the aldehyde, extends towards the surface of the protein. These studies suggest that these compounds may act to prevent sickling of SS cells by increasing the fraction of the soluble high-affinity Hb S and/or by stereospecific inhibition of deoxygenated Hb S polymerization.« less

Data-driven high-throughput prediction of the 3-D structure of small molecules: review and progress. A response to the letter by the Cambridge Crystallographic Data Centre.

PubMed

Baldi, Pierre

2011-12-27

A response is presented to sentiments expressed in "Data-Driven High-Throughput Prediction of the 3-D Structure of Small Molecules: Review and Progress. A Response from The Cambridge Crystallographic Data Centre", recently published in the Journal of Chemical Information and Modeling, (1) which may give readers a misleading impression regarding significant impediments to scientific research posed by the CCDC.

Crystallization and preliminary crystallographic analysis of latent, active and recombinantly expressed aurone synthase, a polyphenol oxidase, from Coreopsis grandiflora

DOE Office of Scientific and Technical Information (OSTI.GOV)

Molitor, Christian; Mauracher, Stephan Gerhard; Rompel, Annette, E-mail: annette.rompel@univie.ac.at

2015-05-22

Latent and active aurone synthase purified from petals of C. grandiflora (cgAUS1) were crystallized. The crystal quality of recombinantly expressed latent cgAUS1 was significantly improved by co-crystallization with the polyoxotungstate Na{sub 6}[TeW{sub 6}O{sub 24}] within the liquid–liquid phase-separation zone. Aurone synthase (AUS), a member of a novel group of plant polyphenol oxidases (PPOs), catalyzes the oxidative conversion of chalcones to aurones. Two active cgAUS1 (41.6 kDa) forms that differed in the level of phosphorylation or sulfation as well as the latent precursor form (58.9 kDa) were purified from the petals of Coreopsis grandiflora. The differing active cgAUS1 forms and themore » latent cgAUS1 as well as recombinantly expressed latent cgAUS1 were crystallized, resulting in six different crystal forms. The active forms crystallized in space groups P2{sub 1}2{sub 1}2{sub 1} and P12{sub 1}1 and diffracted to ∼1.65 Å resolution. Co-crystallization of active cgAUS1 with 1,4-resorcinol led to crystals belonging to space group P3{sub 1}21. The crystals of latent cgAUS1 belonged to space group P12{sub 1}1 and diffracted to 2.50 Å resolution. Co-crystallization of recombinantly expressed pro-AUS with the hexatungstotellurate(VI) salt Na{sub 6}[TeW{sub 6}O{sub 24}] within the liquid–liquid phase separation zone significantly improved the quality of the crystals compared with crystals obtained without hexatungstotellurate(VI)« less

Bacterial expression of the phosphodiester-binding site of the cation-independent mannose 6-phosphate receptor for crystallographic and NMR studies

PubMed Central

Olson, Linda J.; Jensen, Davin R.; Volkman, Brian F.; Kim, Jung-Ja P.; Peterson, Francis C.; Gundry, Rebekah L.; Dahms, Nancy M.

2015-01-01

The cation-independent mannose 6-phosphate receptor (CI-MPR) is a multifunctional protein that interacts with diverse ligands and plays central roles in autophagy, development, and tumor suppression. By delivering newly synthesized phosphomannosyl-containing acid hydrolases from the Golgi to endosomal compartments, CI-MPR is an essential component in the generation of lysosomes that are critical for the maintenance of cellular homeostasis. The ability of CI-MPR to interact with ~60 different acid hydrolases is facilitated by its large extracellular region, with four out of its 15 domains binding phosphomannosyl residues. Although the glycan specificity of CI-MPR has been elucidated, the molecular basis of carbohydrate binding has not been determined for two out of these four carbohydrate recognition domains (CRD). Here we report expression of CI-MPR’s CRD located in domain 5 that preferentially binds phosphodiester-containing glycans. Domain 5 of CI-MPR was expressed in Escherichia coli BL21 (DE3) cells as a fusion protein containing an N-terminal histidine tag and the small ubiquitin-like modifier (SUMO) protein. The His6-SUMO-CRD construct was recovered from inclusion bodies, refolded in buffer to facilitate disulfide bond formation, and subjected to Ni-NTA affinity chromatography and size exclusion chromatography. Surface plasmon resonance analyses demonstrated that the purified protein was active and bound phosphorylated glycans. Characterization by NMR spectroscopy revealed high quality 1H–15N HSQC spectra. Additionally, crystallization conditions were identified and a crystallographic data set of the CRD was collected to 1.8 Å resolution. Together, these studies demonstrate the feasibility of producing CI-MPR’s CRD suitable for three-dimensional structure determination by NMR spectroscopic and X-ray crystallographic approaches. PMID:25863146

'Lending the space': midwives' perceptions of birth space and clinical risk management.

PubMed

Seibold, Carmel; Seibold, Camel; Licqurish, Sharon; Rolls, Colleen; Hopkins, Finbar

2010-10-01

to explore and describe midwives perceptions of birth space and clinical risk management and their impact on practice both before and after a move to a new facility. an exploratory descriptive study utilising a modified participatory approach and observation and focus groups for data collection. a major metropolitan maternity hospital in Victoria, Australia. 18 midwives, including graduate year midwives, caseload midwives and hospital midwives working normal shifts, employed within a hospital. the major themes identified were perceptions of birth space, perceptions of risk management, influence of birth space and risk management on practice and moving but not changing: geographical space and practice. Midwives desire to create the ideal birth space was hampered by a prevailing biomedical discourse which emphasised risk. Midwives in all three groups saw themselves as the gatekeepers, 'holding the space' or 'providing a bridge' for women, often in the face of a hierarchical hospital structure with obstetricians governing practice. This situation did not differ significantly after the relocation to the new hospital. Despite a warmer, more spacious and private birth space midwives felt the care was still influenced by the old hierarchical hospital culture. Caseload midwives felt they had the best opportunity to make a difference to women's experience because they were able, through continuity of care, to build trusting relationships with women during the antenatal period. although the physical environment can make a marginal contribution to an optimal birth space, it has little effect on clinical risk management practices within a major public hospital and the way in which this impacts midwives' practice. The importance of place and people are the key to providing an optimal birth space, as are women centred midwifery models of care and reasonable workloads. Copyright © 2010 Elsevier Ltd. All rights reserved.

Future Space Transportation Technology: Prospects and Priorities

NASA Technical Reports Server (NTRS)

Billie, Matt; Reed, Lisa; Harris, David

2003-01-01

The Transportation Working Group (TWG) was chartered by the NASA Exploration Team (NEXT) to conceptualize, define, and advocate within NASA the space transportation architectures and technologies required to enable the human and robotic exploration and development of space envisioned by the NEXT. In 2002, the NEXT tasked the TWG to assess exploration space transportation requirements versus current and prospective Earth-to-Orbit (ETO) and in-space transportation systems, technologies, and research, in order to identify investment gaps and recommend priorities. The result was a study now being incorporated into future planning by the NASA Space Architect and supporting organizations. This paper documents the process used to identify exploration space transportation investment gaps, as well as the group's recommendations for closing these gaps and prioritizing areas of future investment for NASA work on advanced propulsion systems.

Conditional optimal spacing in exponential distribution.

PubMed

Park, Sangun

2006-12-01

In this paper, we propose the conditional optimal spacing defined as the optimal spacing after specifying a predetermined order statistic. If we specify a censoring time, then the optimal inspection times for grouped inspection can be determined from this conditional optimal spacing. We take an example of exponential distribution, and provide a simple method of finding the conditional optimal spacing.

Mesoporous MFI Zeolite with a 2D Square Structure Directed by Surfactants with an Azobenzene Tail Group.

PubMed

Shen, Xuefeng; Mao, Wenting; Ma, Yanhang; Peng, Honggen; Xu, Dongdong; Wu, Peng; Han, Lu; Che, Shunai

2018-06-18

Mesoporous MFI zeolites (MMZs) have been constructed by using the surfactant-containing azobenzene segment in the hydrophobic tail. The cylindrical π-π stacking of azeobenzene groups is considered to be the key factor to form the ordered mesostructure through cooperative structural matching and the rearrangement of MFI frameworks. The mesostructure has been tuned from a disordered hierarchical arrangement into an ordered 2D square p4mm structure by changing the length of the alkyl chain between the diquaternary ammonium head group and azobenzene group. The geometric matching between the MFI zeolitic framework and the alkyl chain length plays an important role in the construction of the crystallographically correlated mesostructure with 2D square ordering. A combination of X-ray diffraction patterns and electron microscopy studies provides visible evidence for the mesostructural transformation from a short-range hexagonal or lamellar ordering to 2D square mesostructure. © 2018 Wiley-VCH Verlag GmbH & Co. KGaA, Weinheim.

Enabling the space exploration initiative: NASA's exploration technology program in space power

NASA Technical Reports Server (NTRS)

Bennett, Gary L.; Cull, Ronald C.

1991-01-01

Space power requirements for Space Exploration Initiative (SEI) are reviewed, including the results of a NASA 90-day study and reports by the National Research Council, the American Institute of Aeronautics and Astronautics (AIAA), NASA, the Advisory Committee on the Future of the U.S. Space Program, and the Synthesis Group. The space power requirements for the SEI robotic missions, lunar spacecraft, Mars spacecraft, and human missions are summarized. Planning for exploration technology is addressed, including photovoltaic, chemical and thermal energy conversion; high-capacity power; power and thermal management for the surface, Earth-orbiting platform and spacecraft; laser power beaming; and mobile surface systems.

Detroit space odessey

NASA Technical Reports Server (NTRS)

Allen, H., Jr.

1983-01-01

The symposium included personal appearances by NASA astronauts, NASA exhibits, aerospace science lecture demonstrations (Spacemobile Lectures), and talks on job opportunities in aerospace and on the benefits of the Space Program. The program was directed mainly at (public, parochial and private) student groups, each of which spent three hours at the symposium site, Wayne State University campus, to participate in the symposium activities. The symposium was open to the general public and consisted of the NASA exhibits, aerospace science lecture demonstrations, films, talks on the benefits of the space program, and a special tasting demonstration of ""space food'' meal systems.

Wireless Communications in Space

NASA Technical Reports Server (NTRS)

2004-01-01

In 1992, NASA and the U.S. Department of Defense jointly commissioned the research and development of a technology solution to address the challenges and requirements of communicating with their spacecraft. The project yielded an international consortium composed of representatives from the space science community, industry, and academia. This group of experts developed a broad suite of protocols specifically designed for space-based communications, known today as Space Communications Protocol Standards (SCPS). Having been internationally standardized by the Consultative Committee on Space Data Systems and the International Standards Organization, SCPS is distributed as open source technology by NASA s Jet Propulsion Laboratory (JPL). The protocols are used for every national space mission that takes place today.

Making better decisions in groups

PubMed Central

Frith, Chris D.

2017-01-01

We review the literature to identify common problems of decision-making in individuals and groups. We are guided by a Bayesian framework to explain the interplay between past experience and new evidence, and the problem of exploring the space of hypotheses about all the possible states that the world could be in and all the possible actions that one could take. There are strong biases, hidden from awareness, that enter into these psychological processes. While biases increase the efficiency of information processing, they often do not lead to the most appropriate action. We highlight the advantages of group decision-making in overcoming biases and searching the hypothesis space for good models of the world and good solutions to problems. Diversity of group members can facilitate these achievements, but diverse groups also face their own problems. We discuss means of managing these pitfalls and make some recommendations on how to make better group decisions. PMID:28878973

Optimal group size in a highly social mammal

PubMed Central

Markham, A. Catherine; Gesquiere, Laurence R.; Alberts, Susan C.; Altmann, Jeanne

2015-01-01

Group size is an important trait of social animals, affecting how individuals allocate time and use space, and influencing both an individual’s fitness and the collective, cooperative behaviors of the group as a whole. Here we tested predictions motivated by the ecological constraints model of group size, examining the effects of group size on ranging patterns and adult female glucocorticoid (stress hormone) concentrations in five social groups of wild baboons (Papio cynocephalus) over an 11-y period. Strikingly, we found evidence that intermediate-sized groups have energetically optimal space-use strategies; both large and small groups experience ranging disadvantages, in contrast to the commonly reported positive linear relationship between group size and home range area and daily travel distance, which depict a disadvantage only in large groups. Specifically, we observed a U-shaped relationship between group size and home range area, average daily distance traveled, evenness of space use within the home range, and glucocorticoid concentrations. We propose that a likely explanation for these U-shaped patterns is that large, socially dominant groups are constrained by within-group competition, whereas small, socially subordinate groups are constrained by between-group competition and predation pressures. Overall, our results provide testable hypotheses for evaluating group-size constraints in other group-living species, in which the costs of intra- and intergroup competition vary as a function of group size. PMID:26504236