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Search indexed NASA NTRS and DOE OSTI research on propulsion, heat transfer, battery materials and energy systems. Follow report and document links to the original sources.

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At least 1,171 records · Page 65
All sourcesNASA NTRSDOE OSTI
DOE OSTI2015

Crystallization and X-ray diffraction studies of a complete bacterial fatty-acid synthase type I

Bacterial and fungal type I fatty-acid synthases (FAS I) are evolutionarily connected, as bacterial FAS I is considered to be the ancestor of fungal FAS I. In this work, the production, crystallization and X-ray diffraction data analysis of a bacterial FAS I are reported. While a deep understanding of the fungal and mammalian multi-enzyme type I fatty-acid synthases (FAS I) has been achieved in recent years, the bacterial FAS I family, which is narrowly distributed within the Actinomycetales genera Mycobacterium, Corynebacterium and Nocardia, is still poorly understood. This is of particular relevance for two reasons: (i) although homologous to fungal FAS I, cryo-electron microscopic studies have shown that bacterial FAS I has unique structural and functional properties, and (ii) M. tuberculosis FAS I is a drug target for the therapeutic treatment of tuberculosis (TB) and therefore is of extraordinary importance as a drug target. Crystals of FAS I from C. efficiens, a homologue of M. tuberculosis FAS I, were produced and diffracted X-rays to about 4.5 Å resolution.

75 CONDENSED MATTER PHYSICS, SUPERCONDUCTIVITY AND↗
DOE OSTI2017

New regions of diffraction reflection in apodized one-dimensional photonic crystals with a large modulation depth

Particular features of the band structure of one-dimensional apodized photonic crystals based on metamaterials are studied in the case in which the medium is simultaneously inhomogeneous with respect to both the dielectric and the magnetic properties. It is shown that in the case of oblique incidence of light at large values of the modulation depth, a new region of diffraction reflection appears. This new region of diffraction reflection is also observed at magnetic permeability μ = const = 1. The particular features of the absorption and localization of light in these structures are examined.

75 CONDENSED MATTER PHYSICS, SUPERCONDUCTIVITY AND↗
DOE OSTI2018

Peculiarities of Forming a Multiband Transmission Function Based on Multifrequency Acousto-Optic Diffraction

An analytical solution for the transmission function of noncoherent wideband radiation is obtained under acousto-optic (AO) filtering using a discrete set of monochromatic AO waves with a small spectral overlap. We studied characteristics of the AO transformation of a continuous spectrum of noncoherent radiation into a given set of discrete narrow bands of spectral transmission by excitation of a discrete set of sound frequencies. We carried out the analysis of transmission functions of individual channels taking into account a partial overlap of their spectra and possible intermodulation distortions. It is shown that a stationary value of the root-mean-square light power is found at the electronic output due to the photoelectric transformation and detecting diffracted light. Based on this, a necessary stationary, multiband, and nearly equidistant transmission function of a device can be formed by using a relevant spectrum of acoustic excitation. Peculiarities of this way of forming the multiband transmission function are revealed: the limitation of diffraction efficiency for an individual channel, the possibility of decoupling side lobes of adjacent channels, etc. A multiband acousto-optic filter (MAOF) was simulated that was based on a paratellurite monocrystal (TeO{sub 2}), which was previously used for experimental optical encoding. The theoretical and experimental results are in gratifying agreement.

71 CLASSICAL AND QUANTUM MECHANICS, GENERAL PHYSIC↗
DOE OSTI2018

Harmonic Kinoform Lens: Diffraction Efficiency and Chromatism

Sawtooth microstructures with a relief depth significantly exceeding the central wavelength of the working spectral range are studied within the scalar and strict diffraction theories. The possibility of maintaining high diffraction efficiency, irrespective of the working spectral bandwidth and at allowed angles of incidence, which can reach 45° or more, is shown. It is also shown that the chromatism of such lenses is controlled in a very wide range and can be less than that of the lightest crown glasses.

71 CLASSICAL AND QUANTUM MECHANICS, GENERAL PHYSIC↗
DOE OSTI2013

X-ray diffraction study of fluorene, 9-fluorenone, and 9-dicyanomethylenefluorene derivatives

The results of a single-crystal X-ray diffraction analysis of fluorene, 9-fluorenone, and 9-dicyanomethylenefluorene derivatives as individual compounds, as well as their crystal solvates, molecular complexes, and charge-transfer complexes, are generalized. The most interesting features of the molecular geometry and conformation and the molecular packing in the crystals are discussed. The structural formula of 95 compounds and the R factors for X-ray diffraction analysis, which characterize the reliability of determining the structure, are summarized in three tables.

36 MATERIALS SCIENCE↗
DOE OSTI2013

Measurement of piezoelectric constants of lanthanum-gallium tantalate crystal by X-ray diffraction methods

A method for measuring piezoelectric constants of crystals of intermediate systems by X-ray quasi-multiple-wave diffraction is proposed and implemented. This technique makes it possible to determine the piezoelectric coefficient by measuring variations in the lattice parameter under an external electric field. This method has been approved, its potential is evaluated, and a comparison with high-resolution X-ray diffraction data is performed.

36 MATERIALS SCIENCE↗
DOE OSTI2013

Neutron diffraction study of the formation of ordered antiphase domains in cubic titanium carbide TiC{sub 0.60}

A series of superstructural reflections (described within the sp. gr. Fd3m) are found to be split into three symmetric parts in the neutron powder diffraction pattern of titanium carbide TiC{sub 0.60} annealed at a temperature of 600 Degree-Sign C. No splitting of superstructural reflections is observed in the neutron diffraction pattern of TiC{sub 0.60} annealed at relatively high temperatures (780 Degree-Sign C). This phenomenon can be explained by that fact that the ordering of carbon atoms at relatively high temperatures (780 Degree-Sign C) is accompanied by the formation of randomly oriented rather large antiphase domains (APDs) (450 A). At relatively low temperatures (600 Degree-Sign C), stacking faults arise in the arrangement of partially ordered carbon atoms. In this case, relatively small ordered APDs (290 A) are formed, along with disordered ones.

75 CONDENSED MATTER PHYSICS, SUPERCONDUCTIVITY AND↗
DOE OSTI2013

Energy exchange between electromagnetic waves on the director diffraction grating in planar waveguide with nematic layer

The energy exchange between two coupled TE modes on the diffraction grating of the director in a planar waveguide containing a nematic liquid crystal layer is calculated. The diffraction grating is induced by an external electric field in the nematic layer with periodic anchoring energy at the waveguide surface. The intensity of the signal mode at the output of the nematic layer is calculated as a function of the amplitude and period of the anchoring-energy modulation, the nematic layer sizes, and the electric-field strength. The cases of modes with the same and opposite directions are considered. Analytical expressions for the maximum intensities of the signal mode are derived. In both cases the maximum intensity of the signal mode increases with an increase in the electric-field strength.

75 CONDENSED MATTER PHYSICS, SUPERCONDUCTIVITY AND↗
DOE OSTI2013

Study of structural order in porphyrin-fullerene dyad ZnDHD6ee monolayers by electron diffraction and atomic force microscopy

The structure of porphyrin-fullerene dyad ZnDHD6ee monolayers formed on the surface of aqueous subphase in a Langmuir trough and transferred onto solid substrates has been studied. The data obtained are interpreted using simulation of the structure of isolated molecules and their packing in monolayer and modeling of diffraction patterns from molecular aggregates having different sizes and degrees of order. Experiments on the formation of condensed ZnDHD6ee monolayers are described. The structure of these monolayers on a water surface is analyzed using {pi}-A isotherms. The structure of the monolayers transferred onto solid substrates is investigated by electron diffraction and atomic force microscopy. The unit-cell parameters of two-dimensional domains, which are characteristic of molecular packing in monolayers and deposited films, are determined. Domains are found to be organized into a texture (the molecular axes are oriented by the [001] direction perpendicular to the substrate). The monolayers contain a limited number of small 3D domains.

75 CONDENSED MATTER PHYSICS, SUPERCONDUCTIVITY AND↗
DOE OSTI2013

Generalization of the nonstandard approach in the dynamic theory of diffraction for deformed crystals

The nonstandard theory of X-ray scattering in a deformed crystal has been generalized. The vector of atomic-plane displacement is introduced into the crystal polarizability model like in the generalized Takagi dynamic theory. The solution to the wave equation is sought for using the procedure of expanding the field amplitude and vector operators in the Fourier components of polarizability χ{sub H} in a series according to the multiscale method. It is shown that considering lattice strain generally calls for introducing various characteristic spatial regions for the diffraction equation, which is in complete agreement with the main concept of the multiscale method. A particular case of a strain field depending on one scale is considered. If a relative change in strain occurs at a length on the order of the extinction length, one can obtain equations generalizing the Takagi equations to the case of arbitrary diffraction geometries.

75 CONDENSED MATTER PHYSICS, SUPERCONDUCTIVITY AND↗
DOE OSTI2013

X-ray diffraction study of defects in zinc-diffusion-doped silicon

Samples of CZ n-Si〈Zn〉(111) are prepared by high-temperature zinc-diffusion annealing followed by quenching and are studied by X-ray diffraction. The silicon contains an initial phosphorus impurity and zinc-compensating admixture at concentrations N{sub P} = 1.5 × 10{sup 14} cm{sup −3} and N{sub Zn} = 1 × 10{sup 14} cm{sup −3}; i.e., the relation N{sub P}/2 < N{sub Zn} < N{sub P} is fulfilled. Microdefects are studied by double- and triple-crystal X-ray diffraction in the dispersion free modes (n, −n) and (n, −n, +n). The samples are found to contain microdefects with two characteristic sizes (average sizes of about 1 μm and 70 nm). The interplanar distance in the near-surface layer with a thickness of 0.1 μm is smaller than this parameter in the remaining matrix, the difference being equal to d{sub 0} Δd/d{sub 0} ≈ 2 × 10{sup −5}. This layer contains mainly vacancy-type microdefects. The angle between the reflecting planes and the local surface relief is Δψ = (7 ± 1) arcmin.

75 CONDENSED MATTER PHYSICS, SUPERCONDUCTIVITY AND↗
DOE OSTI2015

Specific features of two diffraction schemes for a widely divergent X-ray beam

We investigated the specific features of two diffraction schemes for a widely divergent X-ray beam that use a circular diaphragm 30–50 μm in diameter as a point source of characteristic radiation. In one of the schemes, the diaphragm was set in front of the crystal (the diaphragm-crystal (d-c) scheme); in the other, it was installed behind the crystal (the crystal-diaphragm (c-d) scheme). It was established that the diffraction image in the c-d scheme is a topographic map of the investigated crystal area. In the d-c scheme at L = 2l (l and L are the distances between the crystal and the diaphragm and between the photographic plate and the diaphragm, respectively), the branches of hyperbolas formed in this family of planes (hkl) by the characteristic K{sub α} and K{sub β} radiations, including higher order reflections, converge into one straight line. It is experimentally demonstrated that this convergence is very sensitive to structural inhomogeneities in the crystal under study.

75 CONDENSED MATTER PHYSICS, SUPERCONDUCTIVITY AND↗
DOE OSTI2015

Crystallization and preliminary X-ray diffraction study of porcine carboxypeptidase B

Crystals of porcine pancreatic carboxypeptidase B have been grown in microgravity by the capillary counter-diffusion method through a gel layer. The X-ray diffraction study showed that the crystals belong to sp. gr. P4{sub 1}2{sub 1}2 and have the following unit-cell parameters: a = b = 79.58 Å, c = 100.51 Å; α = β = γ = 90.00°. The X-ray diffraction data set suitable for the determination of the three-dimensional structure at atomic resolution was collected from one of the grown crystals at the SPring 8 synchrotron facility to 0.98 Å resolution.

75 CONDENSED MATTER PHYSICS, SUPERCONDUCTIVITY AND↗
DOE OSTI2015

Crystallization and preliminary X-ray diffraction study of phosphoribosyl pyrophosphate synthetase from E. Coli

Enzymes of the phosphoribosyl pyrophosphate synthetase family (PRPPS, EC 2.7.6.1) catalyze the formation of 5-phosphoribosyl pyrophosphate (5-PRPP) from adenosine triphosphate and ribose 5-phosphate. 5-Phosphoribosyl pyrophosphate is an important intermediate in the synthesis of purine, pyrimidine, and pyridine nucleotides, as well as of the amino acids histidine and tryptophan. The crystallization conditions for E. coli PRPPS were found by the vapor-diffusion technique and were optimized to apply the capillary counter-diffusion technique. The X-ray diffraction data set was collected from the crystals grown by the counter-diffusion technique using a synchrotron radiation source to 3.1-Å resolution. The crystals of PRPPS belong to sp. gr. P6{sub 3}22 and have the following unit-cell parameters: a = b = 104.44 Å, c = 124.98 Å, α = β = 90°, γ = 120°. The collected X-ray diffraction data set is suitable for the solution of the three-dimensional structure of PRPPS at 3.1-Å resolution.

75 CONDENSED MATTER PHYSICS, SUPERCONDUCTIVITY AND↗
DOE OSTI2015

X-ray third-order nonlinear dynamical diffraction in a crystal

The dynamic diffraction of an X-ray wave in a crystal with a third-order nonlinear response to external field strength has been theoretically investigated. General equations for the wave propagation in crystal and nonlinear Takagi equations for both ideal and deformed crystals are derived. Integrals of motion are determined for the nonlinear problem of dynamic diffraction. The results of the numerical calculations of reflectivity in the symmetric Laue geometry for an incident plane wave and the intensity distributions on the output crystal surface for a point source are reported as an example.

75 CONDENSED MATTER PHYSICS, SUPERCONDUCTIVITY AND↗
DOE OSTI2016

Crystallization and preliminary X-ray diffraction study of recombinant ribokinase from Thermus Species 2.9

Ribokinase from a thermophilic strain of Thermus species 2.9 belonging to the carbohydrate ribokinase family (EC 2.7.1.15) was isolated, purified, and crystallized. The crystallization conditions were found by the vapor-diffusion technique and were then optimized to apply the capillary counter-diffusion technique. The X-ray diffraction data set was collected from the crystals, which were grown by the counter-diffusion technique, at the SPring-8 synchrotron radiation facility to 2.87 Å resolution. The crystals belong to sp. gr. P12{sub 1}1 and have the following unit-cell parameters: a = 81.613 Å, b = 156.132 Å, c = 87.714 Å, α = γ = 90°, β = 103.819°. The X-ray diffraction data set is suitable for determining the three-dimensional structure of the protein by the molecular-replacement method.

75 CONDENSED MATTER PHYSICS, SUPERCONDUCTIVITY AND↗
DOE OSTI2017

Crystallization and preliminary X-ray diffraction study of recombinant adenine phosphoribosyltransferase from the thermophilic bacterium Thermus thermophilus strain HB27

Adenine phosphoribosyltransferase (APRT) belongs to the type I phosphoribosyltransferase family and catalyzes the formation of adenosine monophosphate via transfer of the 5-phosphoribosyl group from phosphoribosyl pyrophosphate to the nitrogen atom N9 of the adenine base. Proteins of this family are involved in a salvage pathway of nucleotide synthesis, thus providing purine base utilization and maintaining the optimal level of purine bases in the body. Adenine phosphoribosyltransferase from the extremely thermophilic Thermus thermophilus strain HB27 was produced using a highly efficient E. coli producer strain and was then purified by affinity and gel-filtration chromatography. This enzyme was successfully employed as a catalyst for the cascade biosynthesis of biologically important nucleotides. The screening of crystallization conditions for recombinant APRT from T. thermophilus HB27 was performed in order to determine the enzyme structure by X-ray diffraction. The crystallization conditions, which were found by the vapor-diffusion technique, were then optimized to apply the counter-diffusion technique. The crystals of the enzyme were grown by the capillary counter-diffusion method. The crystals belong to sp. gr. P12{sub 1}1 and have the following unitcell parameters: a = 69.86 Å, b = 82.16 Å, c = 91.39 Å, α = γ = 90°, β = 102.58°. The X-ray diffraction data set suitable for the determination of the APRT structure at 2.6 Å resolution was collected from the crystals at the SPring-8 synchrotron facility (Japan).

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗
DOE OSTI2017

Purification, isolation, crystallization, and preliminary X-ray diffraction study of the BTB domain of the centrosomal protein 190 from Drosophila melanogaster

The spatial organization of the genome is controlled by a special class of architectural proteins, including proteins containing BTB domains that are able to dimerize or multimerize. The centrosomal protein 190 is one of such architectural proteins. The purification, crystallization, and preliminary X-ray diffraction study of the BTB domain of the centrosomal protein 190 are reported. The crystallization conditions were found by the vapor-diffusion technique. The crystals diffracted to 1.5 Å resolution and belonged to sp. gr. P322{sub 1}. The structure was solved by the molecular replacement method. The structure refinement is currently underway.

75 CONDENSED MATTER PHYSICS, SUPERCONDUCTIVITY AND↗