National Library of Energy BETA

Sample records for determination gila-knob structure

  1. CX-010545: Categorical Exclusion Determination

    Broader source: Energy.gov [DOE]

    Gila Knob Transmission Line Crossarm Replacement at Structure 18/3 CX(s) Applied: B4.6 Date: 06/03/2013 Location(s): California Offices(s): Western Area Power Administration-Desert Southwest Region

  2. CX-007149: Categorical Exclusion Determination

    Broader source: Energy.gov [DOE]

    Gila-Knob Structure, Access Road Maintenance & Vegetation Removal Amendment 1CX(s) Applied: B4.6Date: 02/18/2011Location(s): Yuma County, AZ; Imperial County, CA, Arizona, CaliforniaOffice(s): Western Area Power Administration-Desert Southwest Region

  3. CX-007151: Categorical Exclusion Determination

    Broader source: Energy.gov [DOE]

    Gila-Knob Structure, Access Road Maintenance & Vegetation RemovalCX(s) Applied: B4.6Date: 02/07/2011Location(s): Yuma County, AZ; Imperial County, CA, Arizona, CaliforniaOffice(s): Western Area Power Administration-Desert Southwest Region

  4. CX-007150: Categorical Exclusion Determination

    Broader source: Energy.gov [DOE]

    Gila-Knob Structure, Access Road Maintenance & Vegetation RemovalCX(s) Applied: B4.6Date: 08/02/2011Location(s): Yuma County, AZ; Imperial County, CA, Arizona, CaliforniaOffice(s): Western Area Power Administration-Desert Southwest Region

  5. CX-011203: Categorical Exclusion Determination

    Broader source: Energy.gov [DOE]

    Emergency Storm Damage Repairs to the Gila North Gila, Gila Knob, and Sonora San Luis Transmission Lines, near Yuma, Yuma County, Arizona CX(s) Applied: B4.6 Date: 08/26/2013 Location(s): Arizona Offices(s): Western Area Power Administration-Desert Southwest Region

  6. Crystal structure determination of Efavirenz

    SciTech Connect (OSTI)

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

    2015-12-23

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

  7. Automating the determination of 3D protein structure

    SciTech Connect (OSTI)

    Rayl, K.D.

    1993-12-31

    The creation of an automated method for determining 3D protein structure would be invaluable to the field of biology and presents an interesting challenge to computer science. Unfortunately, given the current level of protein knowledge, a completely automated solution method is not yet feasible, therefore, our group has decided to integrate existing databases and theories to create a software system that assists X-ray crystallographers in specifying a particular protein structure. By breaking the problem of determining overall protein structure into small subproblems, we hope to come closer to solving a novel structure by solving each component. By generating necessary information for structure determination, this method provides the first step toward designing a program to determine protein conformation automatically.

  8. Protein Structure Determination Using Protein Threading and Sparse NMR Data

    SciTech Connect (OSTI)

    Crawford, O.H.; Einstein, J.R.; Xu, D.; Xu, Y.

    1999-11-14

    It is well known that the NMR method for protein structure determination applies to small proteins and that its effectiveness decreases very rapidly as the molecular weight increases beyond about 30 kD. We have recently developed a method for protein structure determination that can fully utilize partial NMR data as calculation constraints. The core of the method is a threading algorithm that guarantees to find a globally optimal alignment between a query sequence and a template structure, under distance constraints specified by NMR/NOE data. Our preliminary tests have demonstrated that a small number of NMR/NOE distance restraints can significantly improve threading performance in both fold recognition and threading-alignment accuracy, and can possibly extend threading's scope of applicability from structural homologs to structural analogs. An accurate backbone structure generated by NMR-constrained threading can then provide a significant amount of structural information, equivalent to that provided by the NMR method with many NMR/NOE restraints; and hence can greatly reduce the amount of NMR data typically required for accurate structure determination. Our preliminary study suggests that a small number of NMR/NOE restraints may suffice to determine adequately the all-atom structure when those restraints are incorporated in a procedure combining threading, modeling of loops and sidechains, and molecular dynamics simulation. Potentially, this new technique can expand NMR's capability to larger proteins.

  9. Crystal growth and structure determinations of potassium hafnates...

    Office of Scientific and Technical Information (OSTI)

    Crystal growth and structure determinations of potassium hafnates: Ksub 2Hfsub 2Osub 5 and Ksub 4Hfsub 5Osub 12 Citation Details In-Document Search Title: Crystal ...

  10. Spectrometric Determination of Molecular Structural Evolution at the Solid

    Broader source: All U.S. Department of Energy (DOE) Office Webpages (Extended Search)

    Electrolyte Interphase in Lithium-Ion Batteries - Joint Center for Energy Storage Research August 19, 2015, Research Highlights Spectrometric Determination of Molecular Structural Evolution at the Solid Electrolyte Interphase in Lithium-Ion Batteries The first of its kind capability that allows the study of molecular structure at solid-liquid interface Direct probing the molecular structure of solid electrolyte interface layer operando for lithium-ion battery Combining of in-situ TEM and

  11. Structural determination of intact proteins using mass spectrometry

    DOE Patents [OSTI]

    Kruppa, Gary; Schoeniger, Joseph S.; Young, Malin M.

    2008-05-06

    The present invention relates to novel methods of determining the sequence and structure of proteins. Specifically, the present invention allows for the analysis of intact proteins within a mass spectrometer. Therefore, preparatory separations need not be performed prior to introducing a protein sample into the mass spectrometer. Also disclosed herein are new instrumental developments for enhancing the signal from the desired modified proteins, methods for producing controlled protein fragments in the mass spectrometer, eliminating complex microseparations, and protein preparatory chemical steps necessary for cross-linking based protein structure determination.Additionally, the preferred method of the present invention involves the determination of protein structures utilizing a top-down analysis of protein structures to search for covalent modifications. In the preferred method, intact proteins are ionized and fragmented within the mass spectrometer.

  12. The Determination of Molecular Structure from Rotational Spectra

    DOE R&D Accomplishments [OSTI]

    Laurie, V. W.; Herschbach, D. R.

    1962-07-01

    An analysis is presented concerning the average molecular configuration variations and their effects on molecular structure determinations. It is noted that the isotopic dependence of the zero-point is often primarily governed by the isotopic variation of the average molecular configuration. (J.R.D.)

  13. Method and apparatus for determining material structural integrity

    DOE Patents [OSTI]

    Pechersky, Martin

    1996-01-01

    A non-destructive method and apparatus for determining the structural integrity of materials by combining laser vibrometry with damping analysis techniques to determine the damping loss factor of a material. The method comprises the steps of vibrating the area being tested over a known frequency range and measuring vibrational force and velocity as a function of time over the known frequency range. Vibrational velocity is preferably measured by a laser vibrometer. Measurement of the vibrational force depends on the vibration method. If an electromagnetic coil is used to vibrate a magnet secured to the area being tested, then the vibrational force is determined by the amount of coil current used in vibrating the magnet. If a reciprocating transducer is used to vibrate a magnet secured to the area being tested, then the vibrational force is determined by a force gauge in the reciprocating transducer. Using known vibrational analysis methods, a plot of the drive point mobility of the material over the preselected frequency range is generated from the vibrational force and velocity measurements. The damping loss factor is derived from a plot of the drive point mobility over the preselected frequency range using the resonance dwell method and compared with a reference damping loss factor for structural integrity evaluation.

  14. Method and apparatus for determining material structural integrity

    DOE Patents [OSTI]

    Pechersky, M.J.

    1994-01-01

    Disclosed are a nondestructive method and apparatus for determining the structural integrity of materials by combining laser vibrometry with damping analysis to determine the damping loss factor. The method comprises the steps of vibrating the area being tested over a known frequency range and measuring vibrational force and velocity vs time over the known frequency range. Vibrational velocity is preferably measured by a laser vibrometer. Measurement of the vibrational force depends on the vibration method: if an electromagnetic coil is used to vibrate a magnet secured to the area being tested, then the vibrational force is determined by the coil current. If a reciprocating transducer is used, the vibrational force is determined by a force gauge in the transducer. Using vibrational analysis, a plot of the drive point mobility of the material over the preselected frequency range is generated from the vibrational force and velocity data. Damping loss factor is derived from a plot of the drive point mobility over the preselected frequency range using the resonance dwell method and compared with a reference damping loss factor for structural integrity evaluation.

  15. Simple surface structure determination from Fourier transforms of angle-resolved photoemission extended fine structure

    SciTech Connect (OSTI)

    Zheng, Y. |; Shirley, D.A.

    1995-02-01

    The authors show by Fourier analyses of experimental data, with no further treatment, that the positions of all the strong peaks in Fourier transforms of angle-resolved photoemission extended fine structure (ARPEFS) from adsorbed surfaces can be explicitly predicted from a trial structure with an accuracy of about {+-} 0.3 {angstrom} based on a single-scattering cluster model together with the concept of a strong backscattering cone, and without any additional analysis. This characteristic of ARPEFS Fourier transforms can be developed as a simple method for determining the structures of adsorbed surfaces to an accuracy of about {+-} 0.1 {angstrom}.

  16. Determination of the Surface Structure of CeO2(111) by Low-Energy...

    Office of Scientific and Technical Information (OSTI)

    Title: Determination of the Surface Structure of CeO2(111) by Low-Energy Electron Diffraction. Abstract not provided. Authors: McCarty, Kevin F. ; Siegel, David A ; El Gabaly ...

  17. Structure symmetry determination and magnetic evolution in Sr2Ir1...

    Office of Scientific and Technical Information (OSTI)

    evolution in Sr2Ir1-xRhxO4 This content will become publicly available on November 23, 2016 Prev Next Title: Structure symmetry determination and magnetic evolution in ...

  18. Determining Orientational Structure of Diamondoid Thiols Attached to Silver Using Near Edge X-ray Absorption Fine Structure Spectroscopy

    SciTech Connect (OSTI)

    Willey, T M; Lee, J I; Fabbri, J D; Wang, D; Nielsen, M; Randel, J C; Schreiner, P R; Fokin, A A; Tkachenko, B A; Fokina, N A; Dahl, J P; Carlson, R K; Terminello, L J; Melosh, N A; van Buuren, T

    2008-10-07

    Near-edge x-ray absorption fine structure spectroscopy (NEXAFS) is a powerful tool for determination of molecular orientation in self-assembled monolayers and other surface-attached molecules. A general framework for using NEXAFS to simultaneously determine molecular tilt and twist of rigid molecules attached to surfaces is presented. This framework is applied to self-assembled monolayers of higher diamondoid, hydrocarbon molecules with cubic-diamond-cage structures. Diamondoid monolayers chemisorbed on metal substrates are known to exhibit interesting electronic and surface properties. This work compares molecular orientation in monolayers prepared on silver substrates using two different thiol positional isomers of [121]tetramantane, and thiols derived from two different pentamantane structural isomers, [1212]pentamantane and [1(2,3)4]pentamantane. The observed differences in monolayer structure demonstrate the utility and limitations of NEXAFS spectroscopy and the framework. The results also demonstrate the ability to control diamondoid assembly, in particular the molecular orientational structure, providing a flexible platform for the modification of surface properties with this exciting new class of nanodiamond materials.

  19. X-ray laser diffraction for structure determination of the rhodopsin-arrestin complex

    DOE Public Access Gateway for Energy & Science Beta (PAGES Beta)

    Zhou, X. Edward; Gao, Xiang; Barty, Anton; Kang, Yanyong; He, Yuanzheng; Liu, Wei; Ishchenko, Andrii; White, Thomas A.; Yefanov, Oleksandr; Han, Gye Won; et al

    2016-04-12

    Here, serial femtosecond X-ray crystallography (SFX) using an X-ray free electron laser (XFEL) is a recent advancement in structural biology for solving crystal structures of challenging membrane proteins, including G-protein coupled receptors (GPCRs), which often only produce microcrystals. An XFEL delivers highly intense X-ray pulses of femtosecond duration short enough to enable the collection of single diffraction images before significant radiation damage to crystals sets in. Here we report the deposition of the XFEL data and provide further details on crystallization, XFEL data collection and analysis, structure determination, and the validation of the structural model. The rhodopsin-arrestin crystal structure solvedmore » with SFX represents the first near-atomic resolution structure of a GPCR-arrestin complex, provides structural insights into understanding of arrestin-mediated GPCR signaling, and demonstrates the great potential of this SFX-XFEL technology for accelerating crystal structure determination of challenging proteins and protein complexes.« less

  20. Structural determinants of nuclear export signal orientation in binding to exportin CRM1

    DOE Public Access Gateway for Energy & Science Beta (PAGES Beta)

    Fung, Ho Yee Joyce; Fu, Szu -Chin; Brautigam, Chad A.; Chook, Yuh Min

    2015-09-08

    The Chromosome Region of Maintenance 1 (CRM1) protein mediates nuclear export of hundreds of proteins through recognition of their nuclear export signals (NESs), which are highly variable in sequence and structure. The plasticity of the CRM1-NES interaction is not well understood, as there are many NES sequences that seem incompatible with structures of the NES-bound CRM1 groove. Crystal structures of CRM1 bound to two different NESs with unusual sequences showed the NES peptides binding the CRM1 groove in the opposite orientation (minus) to that of previously studied NESs (plus). A comparison of minus and plus NESs identified structural and sequencemore » determinants for NES orientation. The binding of NESs to CRM1 in both orientations results in a large expansion in NES consensus patterns and therefore a corresponding expansion of potential NESs in the proteome.« less

  1. Structural determinants of nuclear export signal orientation in binding to exportin CRM1

    SciTech Connect (OSTI)

    Fung, Ho Yee Joyce; Fu, Szu -Chin; Brautigam, Chad A.; Chook, Yuh Min

    2015-09-08

    The Chromosome Region of Maintenance 1 (CRM1) protein mediates nuclear export of hundreds of proteins through recognition of their nuclear export signals (NESs), which are highly variable in sequence and structure. The plasticity of the CRM1-NES interaction is not well understood, as there are many NES sequences that seem incompatible with structures of the NES-bound CRM1 groove. Crystal structures of CRM1 bound to two different NESs with unusual sequences showed the NES peptides binding the CRM1 groove in the opposite orientation (minus) to that of previously studied NESs (plus). A comparison of minus and plus NESs identified structural and sequence determinants for NES orientation. The binding of NESs to CRM1 in both orientations results in a large expansion in NES consensus patterns and therefore a corresponding expansion of potential NESs in the proteome.

  2. Determination

    Broader source: All U.S. Department of Energy (DOE) Office Webpages (Extended Search)

    Determinants of Household Use of Selected Energy Star Appliances May 2016 Independent Statistics & Analysis www.eia.gov U.S. Department of Energy Washington, DC 20585 U.S. Energy Information Administration | Determinants of Household Use of Selected Energy Star Appliances i This report was prepared by the U.S. Energy Information Administration (EIA), the statistical and analytical agency within the U.S. Department of Energy. By law, EIA's data, analyses, and forecasts are independent of

  3. Determination of Structural Carbohydrates and Lignin in Biomass: Laboratory Analytical Procedure (LAP) (Revised July 2011)

    Broader source: All U.S. Department of Energy (DOE) Office Webpages (Extended Search)

    Determination of Structural Carbohydrates and Lignin in Biomass Laboratory Analytical Procedure (LAP) Issue Date: April 2008 Revision Date: August 2012 (Version 08-03-2012) A. Sluiter, B. Hames, R. Ruiz, C. Scarlata, J. Sluiter, D. Templeton, and D. Crocker Technical Report NREL/TP-510-42618 Revised August 2012 NREL is a national laboratory of the U.S. Department of Energy, Office of Energy Efficiency & Renewable Energy, operated by the Alliance for Sustainable Energy, LLC. National

  4. System and method for forming synthetic protein crystals to determine the conformational structure by crystallography

    DOE Patents [OSTI]

    Craig, G.D.; Glass, R.; Rupp, B.

    1997-01-28

    A method is disclosed for forming synthetic crystals of proteins in a carrier fluid by use of the dipole moments of protein macromolecules that self-align in the Helmholtz layer adjacent to an electrode. The voltage gradients of such layers easily exceed 10{sup 6}V/m. The synthetic protein crystals are subjected to x-ray crystallography to determine the conformational structure of the protein involved. 2 figs.

  5. System and method for forming synthetic protein crystals to determine the conformational structure by crystallography

    DOE Patents [OSTI]

    Craig, George D.; Glass, Robert; Rupp, Bernhard

    1997-01-01

    A method for forming synthetic crystals of proteins in a carrier fluid by use of the dipole moments of protein macromolecules that self-align in the Helmholtz layer adjacent to an electrode. The voltage gradients of such layers easily exceed 10.sup.6 V/m. The synthetic protein crystals are subjected to x-ray crystallography to determine the conformational structure of the protein involved.

  6. SHELXT – Integrated space-group and crystal-structure determination

    SciTech Connect (OSTI)

    Sheldrick, George M.

    2015-01-01

    SHELXT automates routine small-molecule structure determination starting from single-crystal reflection data, the Laue group and a reasonable guess as to which elements might be present. The new computer program SHELXT employs a novel dual-space algorithm to solve the phase problem for single-crystal reflection data expanded to the space group P1. Missing data are taken into account and the resolution extended if necessary. All space groups in the specified Laue group are tested to find which are consistent with the P1 phases. After applying the resulting origin shifts and space-group symmetry, the solutions are subject to further dual-space recycling followed by a peak search and summation of the electron density around each peak. Elements are assigned to give the best fit to the integrated peak densities and if necessary additional elements are considered. An isotropic refinement is followed for non-centrosymmetric space groups by the calculation of a Flack parameter and, if appropriate, inversion of the structure. The structure is assembled to maximize its connectivity and centred optimally in the unit cell. SHELXT has already solved many thousand structures with a high success rate, and is optimized for multiprocessor computers. It is, however, unsuitable for severely disordered and twinned structures because it is based on the assumption that the structure consists of atoms.

  7. Analysis of phases in the structure determination of an icosahedral virus

    SciTech Connect (OSTI)

    Plevka, Pavel; Kaufmann, Bärbel; Rossmann, Michael G.

    2012-03-15

    The constraints imposed on structure-factor phases by noncrystallographic symmetry (NCS) allow phase improvement, phase extension to higher resolution and hence ab initio phase determination. The more numerous the NCS redundancy and the greater the volume used for solvent flattening, the greater the power for phase determination. In a case analyzed here the icosahedral NCS phasing appeared to have broken down, although later successful phase extension was possible when the envelope around the NCS region was tightened. The phases from the failed phase-determination attempt fell into four classes, all of which satisfied the NCS constraints. These four classes corresponded to the correct solution, opposite enantiomorph, Babinet inversion and opposite enantiomorph with Babinet inversion. These incorrect solutions can be seeded from structure factors belonging to reciprocal-space volumes that lie close to icosahedral NCS axes where the structure amplitudes tend to be large and the phases tend to be 0 or {pi}. Furthermore, the false solutions can spread more easily if there are large errors in defining the envelope designating the region in which NCS averaging is performed.

  8. Determination of shape anisotropy in embedded low contrast submonolayer quantum dot structures

    SciTech Connect (OSTI)

    Dhomkar, S.; Ji, H.; Kuskovsky, I. L.; Vaxelaire, N.; Noyan, I. C.; Shuvayev, V.; Tamargo, M. C.

    2015-12-21

    We describe a procedure for the morphological characterization of hard-to-image submonolayer quantum dot structures. This procedure employs high resolution x-ray diffraction based reciprocal space mapping, accompanied by rigorous diffraction modeling for precise determination of the morphology of submonolayer quantum dots. Our modelling results and experimental data clearly show that the investigated quantum dots are anisotropically elongated along the [110] orientation. Complementary polarization dependent photoluminescence measurements, combined with our previously reported magneto-photoluminescence data, confirm this conclusion. Our formalism enables direct extraction of structural information of complex embedded three-dimensional structures, which, due to their low electron density contrast with respect to the surrounding host matrix, cannot be readily investigated by traditional electron diffraction techniques.

  9. X-ray structure determination using low-resolution electron microscopy maps for molecular replacement

    SciTech Connect (OSTI)

    Jackson, Ryan N.; McCoy, Airlie J.; Terwilliger, Thomas C.; Read, Randy J.; Wiedenheft, Blake

    2015-07-30

    Structures of multi-subunit macromolecular machines are primarily determined by either electron microscopy (EM) or X-ray crystallography. In many cases, a structure for a complex can be obtained at low resolution (at a coarse level of detail) with EM and at higher resolution (with finer detail) by X-ray crystallography. The integration of these two structural techniques is becoming increasingly important for generating atomic models of macromolecular complexes. A low-resolution EM image can be a powerful tool for obtaining the "phase" information that is missing from an X-ray crystallography experiment, however integration of EM and X-ray diffraction data has been technically challenging. Here we show a step-by-step protocol that explains how low-resolution EM maps can be placed in the crystallographic unit cell by molecular replacement, and how initial phases computed from the placed EM density are extended to high resolution by averaging maps over non-crystallographic symmetry. As the resolution gap between EM and Xray crystallography continues to narrow, the use of EM maps to help with X-ray crystal structure determination, as described in this protocol, will become increasingly effective.

  10. X-ray structure determination using low-resolution electron microscopy maps for molecular replacement

    DOE Public Access Gateway for Energy & Science Beta (PAGES Beta)

    Jackson, Ryan N.; McCoy, Airlie J.; Terwilliger, Thomas C.; Read, Randy J.; Wiedenheft, Blake

    2015-07-30

    Structures of multi-subunit macromolecular machines are primarily determined by either electron microscopy (EM) or X-ray crystallography. In many cases, a structure for a complex can be obtained at low resolution (at a coarse level of detail) with EM and at higher resolution (with finer detail) by X-ray crystallography. The integration of these two structural techniques is becoming increasingly important for generating atomic models of macromolecular complexes. A low-resolution EM image can be a powerful tool for obtaining the "phase" information that is missing from an X-ray crystallography experiment, however integration of EM and X-ray diffraction data has been technically challenging.more » Here we show a step-by-step protocol that explains how low-resolution EM maps can be placed in the crystallographic unit cell by molecular replacement, and how initial phases computed from the placed EM density are extended to high resolution by averaging maps over non-crystallographic symmetry. As the resolution gap between EM and Xray crystallography continues to narrow, the use of EM maps to help with X-ray crystal structure determination, as described in this protocol, will become increasingly effective.« less

  11. Ab-initio structure determination of {beta}-La{sub 2}WO{sub 6}

    SciTech Connect (OSTI)

    Chambrier, M-H.; Kodjikian, S.; Ibberson, R.M.; Goutenoire, F.

    2009-02-15

    The structure of the low-temperature form of {beta}-La{sub 2}WO{sub 6} has been determined from laboratory X-ray, neutron time-of-flight and electron diffraction data. This tungstate crystallizes in the non-centrosymmetric orthorhombic space group (no. 19) P2{sub 1}2{sub 1}2{sub 1}, with Z=8, a=7.5196(1) A, b=10.3476(1) A, c=12.7944(2) A, and a measured density 7.37(1) g cm{sup -3}. The structure consists of tungsten [WO{sub 6}] octahedra and tetrahedral [OLa{sub 4}]. Tungsten polyhedra are connected such that [W{sub 2}O{sub 11}]{sup 10-} units are formed. - Graphical abstract: Projection of La{sub 2}WO{sub 6} structure along [100]. The structure could be described by [W{sub 2}O{sub 11}]{sup -10} structural unit formed by two corner-sharing octahedra.

  12. Site specific incorporation of heavy atom-containing unnatural amino acids into proteins for structure determination

    DOE Patents [OSTI]

    Xie, Jianming; Wang, Lei; Wu, Ning; Schultz, Peter G.

    2008-07-15

    Translation systems and other compositions including orthogonal aminoacyl tRNA-synthetases that preferentially charge an orthogonal tRNA with an iodinated or brominated amino acid are provided. Nucleic acids encoding such synthetases are also described, as are methods and kits for producing proteins including heavy atom-containing amino acids, e.g., brominated or iodinated amino acids. Methods of determining the structure of a protein, e.g., a protein into which a heavy atom has been site-specifically incorporated through use of an orthogonal tRNA/aminoacyl tRNA-synthetase pair, are also described.

  13. Structure of Csd3 from Helicobacter pylori, a cell shape-determining metallopeptidase

    SciTech Connect (OSTI)

    An, Doo Ri; Kim, Hyoun Sook; Kim, Jieun; Im, Ha Na; Yoon, Hye Jin; Yoon, Ji Young; Jang, Jun Young; Hesek, Dusan; Lee, Mijoon; Mobashery, Shahriar; Kim, Soon-Jong; Lee, Byung Il; Suh, Se Won

    2015-03-01

    H. pylori Csd3 (HP0506), together with other peptidoglycan hydrolases, plays an important role in determining cell shape. Its crystal structure in the latent state is reported. Helicobacter pylori is associated with various gastrointestinal diseases such as gastritis, ulcers and gastric cancer. Its colonization of the human gastric mucosa requires high motility, which depends on its helical cell shape. Seven cell shape-determining genes (csd1, csd2, csd3/hdpA, ccmA, csd4, csd5 and csd6) have been identified in H. pylori. Their proteins play key roles in determining the cell shape through modifications of the cell-wall peptidoglycan by the alteration of cross-linking or by the trimming of peptidoglycan muropeptides. Among them, Csd3 (also known as HdpA) is a bifunctional enzyme. Its d, d-endopeptidase activity cleaves the d-Ala{sup 4}-mDAP{sup 3} peptide bond between cross-linked muramyl tetrapeptides and pentapeptides. It is also a d, d-carboxypeptidase that cleaves off the terminal d-Ala{sup 5} from the muramyl pentapeptide. Here, the crystal structure of this protein has been determined, revealing the organization of its three domains in a latent and inactive state. The N-terminal domain 1 and the core of domain 2 share the same fold despite a very low level of sequence identity, and their surface-charge distributions are different. The C-terminal LytM domain contains the catalytic site with a Zn{sup 2+} ion, like the similar domains of other M23 metallopeptidases. Domain 1 occludes the active site of the LytM domain. The core of domain 2 is held against the LytM domain by the C-terminal tail region that protrudes from the LytM domain.

  14. DETERMINING THE NATURE OF THE EXTENDED H I STRUCTURE AROUND LITTLE THINGS DWARF GALAXY NGC 1569

    SciTech Connect (OSTI)

    Johnson, Megan

    2013-06-15

    This work presents an extended, neutral hydrogen emission map around Magellanic-type dwarf irregular galaxy (dIm) NGC 1569. In the spring of 2010, the Robert C. Byrd Green Bank Telescope was used to map a 9 Degree-Sign Multiplication-Sign 2 Degree-Sign region in H I line emission that includes NGC 1569 and IC 342 as well as two other dwarf galaxies. The primary objective for these observations was to search for structures potentially connecting NGC 1569 with IC 342 group members in order to trace previous interactions and thus, provide an explanation for the starburst and peculiar kinematics prevalent in NGC 1569. A large, half-degree diameter H I cloud was detected that shares the same position and velocity as NGC 1569. Also, two long structures were discovered that are reminiscent of intergalactic filaments extending out in a V-shaped manner from NGC 1569 toward UGCA 92, a nearby dwarf galaxy. These filamentary structures extend for about 1. Degree-Sign 5, which is 77 kpc at NGC 1569. There is a continuous velocity succession with the 0. Degree-Sign 5 H I cloud, filaments, and main body of the galaxy. The 0. Degree-Sign 5 H I cloud and filamentary structures may be foreground Milky Way, but are suggestive as possible remnants of an interaction between NGC 1569 and UGCA 92. The data also show two tidal tails extending from UGCA 86 and IC 342, respectively. These structures may be part of a continuous H I bridge but more data are needed to determine if this is the case.

  15. Structure determination of {alpha}-La{sub 6}W{sub 2}O{sub 15}

    SciTech Connect (OSTI)

    Chambrier, M-H.; Ibberson, R.M.; Goutenoire, F.

    2010-06-15

    The structure of the high temperature alpha form of La{sub 6}W{sub 2}O{sub 15} has been determined ab-initio from high temperature laboratory X-ray and neutron time-of-flight data. This tungstate crystallizes in the non-centrosymmetric orthorhombic space group (No. 20) C222{sub 1}, with Z=2, a=12.6250(2) A, b=9.1875(1) A, c=5.9688(1) A. The structure comprises [O{sub 2}La{sub 3}] infinite ribbons and is better described by the structural formula [O{sub 2}La{sub 3}]{sub 2}[WO{sub 5.5}]{sub 2}. Using this description we can understand the strong structural similarity of the present compound with compounds of the general composition BiM{sub 2}AO{sub 6} (M=Cu, Mg, Zn, Mn, Cd, Ca, Pb; A=P, As, V) described as [O{sub 2}M{sub 2}Bi][AO{sub 4}]. The [WO{sub 5.5}] entity implies oxygen disorder in the material. - Graphical abstract: Projection of the polyhedra around the tungsten atom. Atoms labelled in grey are occupied at 50%. Short oxygen-oxygen distances are marked. The polyhedra represents WO{sub 5.5} that is related to the structural unit W{sub 2}O{sub 11} unit. Alpha-La{sub 6}W{sub 2}O{sub 15} could be described as [O{sub 2}La{sub 3}]{sub 2}[WO{sub 5.5}]{sub 2}.

  16. Comparison of algorithms for determination of rotation measure and Faraday structure. I. 1100–1400 MHz

    SciTech Connect (OSTI)

    Sun, X. H.; Akahori, Takuya; Anderson, C. S.; Farnes, J. S.; O’Sullivan, S. P.; Rudnick, L.; O’Brien, T.; Bell, M. R.; Bray, J. D.; Scaife, A. M. M.; Ideguchi, S.; Kumazaki, K.; Stepanov, R.; Stil, J.; Wolleben, M.; Takahashi, K.; Weeren, R. J. van E-mail: larry@umn.edu

    2015-02-01

    Faraday rotation measures (RMs) and more general Faraday structures are key parameters for studying cosmic magnetism and are also sensitive probes of faint ionized thermal gas. A definition of which derived quantities are required for various scientific studies is needed, as well as addressing the challenges in determining Faraday structures. A wide variety of algorithms has been proposed to reconstruct these structures. In preparation for the Polarization Sky Survey of the Universe's Magnetism (POSSUM) to be conducted with the Australian Square Kilometre Array Pathfinder and the ongoing Galactic Arecibo L-band Feeds Array Continuum Transit Survey (GALFACTS), we run a Faraday structure determination data challenge to benchmark the currently available algorithms, including Faraday synthesis (previously called RM synthesis in the literature), wavelet, compressive sampling, and QU-fitting. The input models include sources with one Faraday thin component, two Faraday thin components, and one Faraday thick component. The frequency set is similar to POSSUM/GALFACTS with a 300 MHz bandwidth from 1.1 to 1.4 GHz. We define three figures of merit motivated by the underlying science: (1) an average RM weighted by polarized intensity, RM{sub wtd}, (2) the separation Δϕ of two Faraday components, and (3) the reduced chi-squared χ{sub r}{sup 2}. Based on the current test data with a signal-to-noise ratio of about 32, we find the following. (1) When only one Faraday thin component is present, most methods perform as expected, with occasional failures where two components are incorrectly found. (2) For two Faraday thin components, QU-fitting routines perform the best, with errors close to the theoretical ones for RM{sub wtd} but with significantly higher errors for Δϕ. All other methods, including standard Faraday synthesis, frequently identify only one component when Δϕ is below or near the width of the Faraday point-spread function. (3) No methods as currently implemented

  17. Pathway structure determination in complex stochastic networks with non-exponential dwell times

    SciTech Connect (OSTI)

    Li, Xin; Kolomeisky, Anatoly B.; Valleriani, Angelo

    2014-05-14

    Analysis of complex networks has been widely used as a powerful tool for investigating various physical, chemical, and biological processes. To understand the emergent properties of these complex systems, one of the most basic issues is to determine the structure and topology of the underlying networks. Recently, a new theoretical approach based on first-passage analysis has been developed for investigating the relationship between structure and dynamic properties for network systems with exponential dwell time distributions. However, many real phenomena involve transitions with non-exponential waiting times. We extend the first-passage method to uncover the structure of distinct pathways in complex networks with non-exponential dwell time distributions. It is found that the analysis of early time dynamics provides explicit information on the length of the pathways associated to their dynamic properties. It reveals a universal relationship that we have condensed in one general equation, which relates the number of intermediate states on the shortest path to the early time behavior of the first-passage distributions. Our theoretical predictions are confirmed by extensive Monte Carlo simulations.

  18. Improving the chances of successful protein structure determination with a random forest classifier

    SciTech Connect (OSTI)

    Jahandideh, Samad [Sanford-Burnham Medical Research Institute, 10901 North Torrey Pines Road, La Jolla, CA 92307 (United States); Joint Center for Structural Genomics, (United States); Jaroszewski, Lukasz; Godzik, Adam, E-mail: adam@burnham.org [Sanford-Burnham Medical Research Institute, 10901 North Torrey Pines Road, La Jolla, CA 92307 (United States); Joint Center for Structural Genomics, (United States); University of California, San Diego, La Jolla, California (United States)

    2014-03-01

    Using an extended set of protein features calculated separately for protein surface and interior, a new version of XtalPred based on a random forest classifier achieves a significant improvement in predicting the success of structure determination from the primary amino-acid sequence. Obtaining diffraction quality crystals remains one of the major bottlenecks in structural biology. The ability to predict the chances of crystallization from the amino-acid sequence of the protein can, at least partly, address this problem by allowing a crystallographer to select homologs that are more likely to succeed and/or to modify the sequence of the target to avoid features that are detrimental to successful crystallization. In 2007, the now widely used XtalPred algorithm [Slabinski et al. (2007 ?), Protein Sci.16, 24722482] was developed. XtalPred classifies proteins into five crystallization classes based on a simple statistical analysis of the physicochemical features of a protein. Here, towards the same goal, advanced machine-learning methods are applied and, in addition, the predictive potential of additional protein features such as predicted surface ruggedness, hydrophobicity, side-chain entropy of surface residues and amino-acid composition of the predicted protein surface are tested. The new XtalPred-RF (random forest) achieves significant improvement of the prediction of crystallization success over the original XtalPred. To illustrate this, XtalPred-RF was tested by revisiting target selection from 271 Pfam families targeted by the Joint Center for Structural Genomics (JCSG) in PSI-2, and it was estimated that the number of targets entered into the protein-production and crystallization pipeline could have been reduced by 30% without lowering the number of families for which the first structures were solved. The prediction improvement depends on the subset of targets used as a testing set and reaches 100% (i.e. twofold) for the top class of predicted targets.

  19. Crushable structure performance determined from reconstructed dynamic forces during impact tests

    SciTech Connect (OSTI)

    Bateman, V.I.

    1995-01-01

    A force reconstruction technique has been used to assess the dynamic performance of a crushable structure (a bomb nose) in both the axial (90{degrees}) and slapdown (30{degrees}) impact conditions. The dynamic force characteristics for the nose design, determined from these test results, have been used to write a dynamic force specification for a new nose design that will replace the old nose. The dynamic forces are reconstructed from measured acceleration responses with the Sum of Weighted Accelerations Technique (SWAT) developed at Sandia National Laboratories. Axial characterizations for the old nose are presented from tests at two SNL facilities: a rocket rail launcher facility and an 18-Inch horizontal actuator facility. The characterizations for the old nose are compared to the characterizations for two new nose designs. Slapdown characterizations for the old nose are presented. Incorporation of the test results into a dynamic force specification is discussed.

  20. Crystallography Without Crystals: Determining the Structure of Individual Biological Molecules and Nanoparticles

    ScienceCinema (OSTI)

    Ourmazd, Abbas [University of Wisconsin, Milwaukee, Wisconsin, USA

    2010-01-08

    Ever shattered a valuable vase into 10 to the 6th power pieces and tried to reassemble it under a light providing a mean photon count of 10 minus 2 per detector pixel with shot noise? If you can do that, you can do single-molecule crystallography. This talk will outline how this can be done in principle. In more technical terms, the talk will describe how the combination of scattering physics and Bayesian algorithms can be used to reconstruct the 3-D diffracted intensity distribution from a collection of individual 2-D diffiraction patterns down to a mean photon count of 10 minus 2 per pixel, the signal level anticipated from the Linac Coherent Light Source, and hence determine the structure of individual macromolecules and nanoparticles.

  1. Phase 1. Screening guidelines to determine the structures exempt from Executive Order 12941

    SciTech Connect (OSTI)

    1995-09-01

    This report presents data regarding the guidelines for determining structures that are exempt from executive order 12941. Executive order 12941 was enacted to assure seismic safety of existing federally owned or leased buildings. This reports considered only the minimum amount of information. This information varied from building to building and from site to site. The scope of the guidelines is to cover all five DOE sites that fall under the DOE Oak Ridge Operations and are operated by LMES. These facilities are the ORNL, Y-12 Plant, K-25 Site all at Oak Ridge, Tennessee; the Paducah Gaseous Diffusion Plant, Paducah, Kentucky; and the Portsmouth Gaseous Diffusion Plant, Portsmouth, Ohio. Off site facilities, owned or leased, that are occupied by LMES are also included.

  2. 43-kilodalton protein of Torpedo nicotinic postsynaptic membranes: purification and determination of primary structure

    SciTech Connect (OSTI)

    Carr, C.; McCourt, D.; Cohen, J.B.

    1987-11-03

    The primary structure of the 43-kilodalton peripheral membrane protein (43-kDa protein) of Torpedo nicotinic postsynaptic membrane has been determined. The /sup 14/C-labelled 43-kDa protein, which was isolated by preparative sodium dodecyl sulfate-polyacrylamide gel electrophoresis, has an amino terminus resistant to Edman degradation, while the sequence at the carboxyl terminus is Tyr-Val. An amino acid sequence of 405 residues was obtained by NH/sub 2/-terminal sequence analysis of complementary peptides generated by digestion with trypsin, chymotrypsin, Staphylococcus aureus V8 protease, and endoproteinase Lys-C, as well as by chemical cleavage at methionine. This sequence of molecular mass 45,618 daltons lacks the amino terminus but extends to the carboxyl terminus of the 43-kDa protein. Unusual structural features of the 43-kDa protein include two regions of approx. 80 residues, each containing 10% cysteine, as well as stretches predicted to exist as amphipathic ..cap alpha..-helices. Other than the group blocking the amino terminus, no evidence was found for posttranslational modification of amino acids. The 43-kDa protein may represent a novel protein family because a computer search of this sequence with the National Biomedical Research Foundation data base (Release 12.0) did not reveal any significant homology to known protein sequences.

  3. Structure of CPV17 polyhedrin determined by the improved analysis of serial femtosecond crystallographic data

    DOE Public Access Gateway for Energy & Science Beta (PAGES Beta)

    Ginn, Helen M.; Messerschmidt, Marc; Ji, Xiaoyun; Zhang, Hanwen; Axford, Danny; Gildea, Richard J.; Winter, Graeme; Brewster, Aaron S.; Hattne, Johan; Wagner, Armin; et al

    2015-03-09

    The X-ray free-electron laser (XFEL) allows the analysis of small weakly diffracting protein crystals, but has required very many crystals to obtain good data. Here we use an XFEL to determine the room temperature atomic structure for the smallest cytoplasmic polyhedrosis virus polyhedra yet characterized, which we failed to solve at a synchrotron. These protein microcrystals, roughly a micron across, accrue within infected cells. We use a new physical model for XFEL diffraction, which better estimates the experimental signal, delivering a high-resolution XFEL structure (1.75 Å), using fewer crystals than previously required for this resolution. The crystal lattice and proteinmore » core are conserved compared with a polyhedrin with less than 10% sequence identity. We explain how the conserved biological phenotype, the crystal lattice, is maintained in the face of extreme environmental challenge and massive evolutionary divergence. Our improved methods should open up more challenging biological samples to XFEL analysis.« less

  4. Method of Determining the Extent to which a Nickel Structure has been Attached by a Fluorine-Containing Gas

    DOE Patents [OSTI]

    Brusie, James P.

    2004-07-13

    The method of determining the extent to which a nickel structure has been attacked by a halogen containing gas to which it has been exposed which comprises preparing a quantity of water substantially free from dissolved oxygen, passing ammonia gas through a cuprammonium solution to produce ammonia substantially free from oxygen, dissolving said oxygen-free ammonia in said water to produce a saturated aqueous ammonia solution free from uncombined oxygen, treating at least a portion of said nickel structure of predetermined weight with said solution to dissolve nickel compounds from the surface of said structure without dissolving an appreciable amount of said nickel and analyzing the resulting solution to determine the quantity of said nickel compounds that was associated with said said portion of said structure to determine the proportion of combined nickel in said nickel structure.

  5. Method of determining the extent to which a nickel structure has been attached by a fluorine-containing gas

    DOE Patents [OSTI]

    Brusie, James P.

    2004-07-13

    The method of determining the extent to which a nickel structure has been attacked by a halogen containing gas to which it has been exposed which comprises preparing a quantity of water substantially free from dissolved oxygen, passing ammonia gas through a cuprammonium solution to produce ammonia substantially free from oxygen, dissolving said oxygen-free ammonia in said water to produce a saturated aqueous ammonia solution free from uncombined oxygen, treating at least a portion of said nickel structure of predetermined weight with said solution to dissolve nickel compounds from the surface of said structure without dissolving an appreciable amount of said nickel and analyzing the resulting solution to determine the quantity of said nickel compounds that was associated with said said portion of said structure to determine the proportion of combined nickel in said nickel structure.

  6. Two-station phase velocity determination for structure in North Africa

    SciTech Connect (OSTI)

    Hazler, S; Pasyanos, M; Sheehan, A; Walter, W

    1999-07-28

    The seismic structure of North Africa is poorly understood due to the relative paucity of stations and seismicity when compared to other continental regions of the world. A better understanding of the velocity structure in this area will allow improved models of travel times and regional phase amplitudes. Such models will improve location and identification capability in this region leading to more effective monitoring of the Comprehensive Nuclear-Test-Ban Treaty. Using regional-to-teleseismic Rayleigh and Love waves that traverse the area we can obtain information about the region's seismic structure by examining phase velocity as a function of period. We utilize earthquakes from the tectonically active regions bounding North Africa (Mediterranean, Red Sea, East African Rift, and Mid-Atlantic Ridge) recorded at broadband seismic stations distributed throughout the region. A two-station method is utilized to determine phase velocity information along the interstation segment of the ray path. The two-station method provides particular advantage in this region as it dramatically increases the number of events available to provide pure North African sampling. Bandpass filters are applied to the seismograms so that peaks and troughs may be correlated. The phase is unwrapped and a difference curve computed. The difference curve is then converted to a phase velocity dispersion curve. Phase velocity curves are constructed in the range of 10 to 120 seconds. Rayleigh and Love waves in this period range are most sensitive to the shear velocity structure of the lithosphere and can be used in combination with additional independent seismic observations (e.g. Pn tomography, surface wave group velocity tomography, receiver functions, etc.) to construct reliable velocity models. We compare velocities computed in this study to those generated from well known models for similar tectonic regions throughout the world in order to better define the tectonic setting of North Africa

  7. Synthesis and Structure Determination of Ferromagnetic Semiconductors LaAMnSnO6 (A = Sr Ba)

    SciTech Connect (OSTI)

    T Yang; T Perkisas; J Hadermann; M Croft; A Ignatov; M Greenblatt

    2011-12-31

    LaAMnSnO{sub 6} (A = Sr, Ba) have been synthesized by high temperature solid-state reactions under dynamic 1% H{sub 2}/Ar flow. Rietveld refinements on room temperature powder X-ray diffraction data indicate that LaSrMnSnO{sub 6} crystallizes in the GdFeO{sub 3}-structure, with space group Pnma and, combined with transmission electron microscopy, LaBaMnSnO{sub 6} in Imma. Both space groups are common in disordered double-perovskites. The Mn{sup 3+} and Sn{sup 4+} ions whose valence states were confirmed by X-ray absorption spectroscopy, are completely disordered over the B-sites and the BO{sub 6} octahedra are slightly distorted. LaAMnSnO{sub 6} are ferromagnetic semiconductors with a T{sub C} = 83 K for the Sr- and 66 K for the Ba-compound. The title compounds, together with the previously reported LaCaMnSnO{sub 6} provide an interesting example of progression from Pnma to Imma as the tolerance factor increases. An analysis of the relationship between space group and tolerance factor for the series LaAMnMO{sub 6} (A = Ca, Sr, Ba; M = Sn, Ru) provides a better understanding of the symmetry determination for double perovskites.

  8. Nanoscale structure in AgSbTe2 determined by diffuse elastic neutron scattering

    SciTech Connect (OSTI)

    Specht, Eliot D [ORNL; Ma, Jie [ORNL; Delaire, Olivier A [ORNL; Budai, John D [ORNL; May, Andrew F [ORNL; Karapetrova, Evguenia A. [Argonne National Laboratory (ANL)

    2015-01-01

    Diffuse elastic neutron scattering measurements confirm that AgSbTe2 has a hierarchical structure, with defects on length scales from nanometers to microns. While scattering from mesoscale structure is consistent with previously-proposed structures in which Ag and Sb order on a NaCl lattice, more diffuse scattering from nanoscale structure suggests a structural rearrangement in which hexagonal layers form a combination of (ABC), (ABA), and (AAB) stacking sequences. The AgCrSe2 structure is the best-fitting model for the local atomic arrangements.

  9. Method of determining whether radioactive contaminants are inside or outside a structure

    DOE Patents [OSTI]

    Lattin, Kenneth R.

    1977-01-01

    A measure is obtained of the relative quantities of radioactive material inside and outside a structure such as a pipe by obtaining two spectra of gamma radiation on a dummy structure of the same shape and composition. A first spectrum is obtained with a quantity of the radioactive element to be measured located inside the structure and a second spectrum is obtained with a quantity of the same contaminant located outside the structure. The two spectra are normalized to the same equivalent value in a portion of the spectrum that does not reflect the presence of gamma rays resulting from Compton scattering in the structure. Comparison of that portion of the spectra obtained where Compton scattering is a factor gives a measure of the relative amounts of contaminants inside and outside the structure on a spectrum obtained from a test structure. The invention may also be practiced by obtaining a plurality of spectra at varying known concentrations inside and outside the dummy structure.

  10. Determination of reactive oxygen species from ZnO micro-nano structures with shape-dependent photocatalytic activity

    SciTech Connect (OSTI)

    He, Weiwei; Zhao, Hongxiao; Jia, Huimin; Yin, Jun-Jie; Zheng, Zhi

    2014-05-01

    Graphical abstract: ZnO micro/nano structures with shape dependent photocatalytic activity were prepared by hydrothermal reaction. The generations of hydroxyl radical, superoxide and singlet oxygen from irradiated ZnO were identified precisely by electron spin resonance spectroscopy. The type of reactive oxygen species was determined by band gap structure of ZnO. - Highlights: ZnO micro/nano structures with different morphologies were prepared by solvothermal reaction. Multi-pod like ZnO structures exhibited superior photocatalytic activity. The generations of hydroxyl radical, superoxide and singlet oxygen from irradiated ZnO were characterized precisely by electron spin resonance spectroscopy. The type of reactive oxygen species was determined by band gap structure of ZnO. - Abstract: ZnO micro/nano structures with different morphologies have been prepared by the changing solvents used during their synthesis by solvothermal reaction. Three typical shapes of ZnO structures including hexagonal, bell bottom like and multi-pod formed and were characterized by scanning electron microscopy and X-ray diffraction. Multi pod like ZnO structures exhibited the highest photocatalytic activity toward degradation of methyl orange. Using electron spin resonance spectroscopy coupled with spin trapping techniques, we demonstrate an effective way to identify precisely the generation of hydroxyl radicals, superoxide and singlet oxygen from the irradiated ZnO multi pod structures. The type of reactive oxygen species formed was predictable from the band gap structure of ZnO. These results indicate that the shape of micro-nano structures significantly affects the photocatalytic activity of ZnO, and demonstrate the value of electron spin resonance spectroscopy for characterizing the type of reactive oxygen species formed during photoexcitation of semiconductors.

  11. A Top-Down Approach to Determining Global RNA Structures in Solution...

    Office of Scientific and Technical Information (OSTI)

    Resource Relation: Related Information: RNA 3D Structure Analysis and Prediction Publisher: 2012; Springer;NA;N. Leontis, E. Westhof;335-359 Research Org: Advanced Photon Source ...

  12. Apparatus and method for determining microscale interactions based on compressive sensors such as crystal structures

    DOE Patents [OSTI]

    McAdams, Harley; AlQuraishi, Mohammed

    2015-04-21

    Techniques for determining values for a metric of microscale interactions include determining a mesoscale metric for a plurality of mesoscale interaction types, wherein a value of the mesoscale metric for each mesoscale interaction type is based on a corresponding function of values of the microscale metric for the plurality of the microscale interaction types. A plurality of observations that indicate the values of the mesoscale metric are determined for the plurality of mesoscale interaction types. Values of the microscale metric are determined for the plurality of microscale interaction types based on the plurality of observations and the corresponding functions and compressed sensing.

  13. Determination of the crystalline structure of scale solids from the 16H evaporator gravity drain line to tank 38H

    SciTech Connect (OSTI)

    Oji, L. N.

    2015-10-01

    August 2015, scale solids from the 16H Evaporator Gravity Drain Line (GDL) to the Tank 38H were delivered to SRNL for analysis. The desired analytical goal was to identify and confirm the crystalline structure of the scale material and determine if the form of the aluminosilicate mineral was consistent with previous analysis of the scale material from the GDL.

  14. Determination of the structure of the X(3872) in anti pA collisions

    DOE Public Access Gateway for Energy & Science Beta (PAGES Beta)

    Larionov, A. B.; Strikman, M.; Bleicher, M.

    2015-07-22

    The structure of the X(3872) meson is unknown. Different competing models of the cc exotic state X(3872) exist, including the possibilities that this state is either a mesonic molecule with dominating D0D*0 + c.c. composition, a ccqq tetraquark, or a cc-gluon hybrid state. It is expected that the X(3872) state is rather strongly coupled to the pp channel and, therefore, can be produced in pp and pA collisions at PANDA. We propose to test the hypothetical molecular structure of X(3872) by studying the D or D* source stripping reactions on a nuclear residue.

  15. Device and nondestructive method to determine subsurface micro-structure in dense materials

    DOE Patents [OSTI]

    Sun, Jiangang

    2006-05-09

    A method and a device to detect subsurface three-dimensional micro-structure in a sample by illuminating the sample with light of a given polarization and detecting light emanating from the sample that has a different direction of polarization by means of a confocal optical system.

  16. Using computerized tomography to determine ionospheric structures. Part 1, Notivation and basic approaches

    SciTech Connect (OSTI)

    Vittitoe, C.N.

    1993-08-01

    Properties of the ionosphere are reviewed along with its correlations with other geophysical phenomena and with applications of ionospheric studies to communication, navigation, and surveillance systems. Computer tomography is identified as a method to determine the detailed, three-dimensional distribution of electron density within the ionosphere. Several tomography methods are described, with a basic approach illustrated by an example. Limitations are identified.

  17. Structure of the Archaeoglobus fulgidus orphan ORF AF1382 determined by sulfur SAD from a moderately diffracting crystal

    SciTech Connect (OSTI)

    Zhu, Jin-Yi; Fu, Zheng-Qing; Chen, Lirong; Xu, Hao; Chrzas, John; Rose, John Wang, Bi-Cheng

    2012-09-01

    The crystal structure of the 11.14 kDa orphan ORF 1382 from Archaeoglobus fulgidus (AF1382) has been determined by sulfur SAD phasing using data collected from a moderately diffracting crystal and 1.9 synchrotron X-rays. The crystal structure of the 11.14 kDa orphan ORF 1382 from Archaeoglobus fulgidus (AF1382) has been determined by sulfur SAD phasing using a moderately diffracting crystal and 1.9 wavelength synchrotron X-rays. AF1382 was selected as a structural genomics target by the Southeast Collaboratory for Structural Genomics (SECSG) since sequence analyses showed that it did not belong to the Pfam-A database and thus could represent a novel fold. The structure was determined by exploiting longer wavelength X-rays and data redundancy to increase the anomalous signal in the data. AF1382 is a 95-residue protein containing five S atoms associated with four methionine residues and a single cysteine residue that yields a calculated Bijvoet ratio (?F{sub anom}/F) of 1.39% for 1.9 wavelength X-rays. Coupled with an average Bijvoet redundancy of 25 (two 360 data sets), this produced an excellent electron-density map that allowed 69 of the 95 residues to be automatically fitted. The S-SAD model was then manually completed and refined (R = 23.2%, R{sub free} = 26.8%) to 2.3 resolution. High-resolution data were subsequently collected from a better diffracting crystal using 0.97 wavelength synchrotron X-rays and the S-SAD model was refined (R = 17.9%, R{sub free} = 21.4%) to 1.85 resolution. AF1382 has a winged-helixturnhelix structure common to many DNA-binding proteins and most closely resembles the N-terminal domain (residues 182) of the Rio2 kinase from A. fulgidus, which has been shown to bind DNA, and a number of MarR-family transcriptional regulators, suggesting a similar DNA-binding function for AF1382. The analysis also points out the advantage gained from carrying out data reduction and structure determination on-site while the crystal is

  18. Determination of the structure of the X(3872) in p¯A collisions

    DOE Public Access Gateway for Energy & Science Beta (PAGES Beta)

    Larionov, A. B.; Strikman, M.; Bleicher, M.

    2015-07-22

    The structure of the X(3872) meson is unknown. Different competing models of the cc¯ exotic state X(3872) exist, including the possibilities that this state is either a mesonic molecule with dominating D0D¯*0 + c.c. composition, a cc¯qq¯ tetraquark, or a cc¯-gluon hybrid state. It is expected that the X(3872) state is rather strongly coupled to the pp¯ channel and, therefore, can be produced in pp¯ and p¯A collisions at PANDA. We propose to test the hypothetical molecular structure of X(3872) by studying the D or D¯* source stripping reactions on a nuclear residue.

  19. Pore-structure determinations of silica aerogels by {sup 129}Xe NMR spectroscopy and imaging.

    SciTech Connect (OSTI)

    Gregory, D. M.; Gerald, R. E., II; Botto, R. E.; Chemistry

    1998-04-01

    Silica aerogels represent a new class of open-pore materials with pore dimensions on a scale of tens of nanometers, and are thus classified as mesoporous materials. In this work, we show that the combination of NMR spectroscopy and chemical-shift selective magnetic resonance imaging (MRI) can resolve some of the important aspects of the structure of silica aerogels. The use of xenon as a gaseous probe in combination with spatially resolved NMR techniques is demonstrated to be a powerful, new approach for characterizing the average pore structure and steady-state spatial distributions of xenon atoms in different physicochemical environments. Furthermore, dynamic NMR magnetization transfer experiments and pulsed-field gradient (PFG) measurements have been used to characterize exchange processes and diffusive motion of xenon in samples at equilibrium. In particular, this new NMR approach offers unique information and insights into the nanoscopic pore structure and microscopic morphology of aerogels and the dynamical behavior of occluded adsorbates. MRI provides spatially resolved information on the nature of the flaw regions found in these materials. Pseudo-first-order rate constants for magnetization transfer among the bulk and occluded xenon phases indicate xenon-exchange rate constants on the order of 1 s-1 for specimens having volumes of 0.03 cm3. PFG diffusion measurements show evidence of anisotropic diffusion for xenon occluded within aerogels, with nominal self-diffusivity coefficients on the order of D= 10-3cm2/s.

  20. Structure symmetry determination and magnetic evolution in Sr2Ir1–xRhxO4

    DOE Public Access Gateway for Energy & Science Beta (PAGES Beta)

    Ye, Feng; Wang, Xiaoping; Hoffmann, Christina; Wang, Jinchen; Chi, Songxue; Matsuda, Masaaki; Chakoumakos, Bryan C.; Fernandez-Baca, Jaime A.; Cao, Gang

    2015-11-23

    We use single-crystal neutron diffraction to determine the crystal structure symmetry and to study the magnetic evolution in the rhodium doped iridates Sr2Ir1–xRhxO4 (0 ≤ x ≤ 0.16). Throughout this doping range, the crystal structure retains a tetragonal symmetry (space group I41/a) with two distinct magnetic Ir sites in the unit cell forming staggered IrO6 rotation. Upon Rh doping, the magnetic order is suppressed and the magnetic moment of Ir4+ is reduced from 0.21 μB/Ir for x = 0 to 0.18 μB/Ir for x = 0.12. As a result, the magnetic structure at x = 0.12 is different from thatmore » of the parent compound while the moments remain in the basal plane.« less

  1. Low Resolution Structure and Dynamics of a Colicin-Receptor Complex Determined by Neutron Scattering

    SciTech Connect (OSTI)

    Clifton, Luke A; Johnson, Christopher L; Solovyova, Alexandra; Callow, Phil; Weiss, Kevin L; Ridley, Helen; Le Brun, Anton P; Kinane, Christian; Webster, John; Holt, Stephen A; Lakey, Jeremy H

    2012-01-01

    Proteins that translocate across cell membranes need to overcome a significant hydrophobic barrier. This is usually accomplished via specialized protein complexes, which provide a polar transmembrane pore. Exceptions to this include bacterial toxins, which insert into and cross the lipid bilayer itself. We are studying the mechanism by which large antibacterial proteins enter Escherichia coli via specific outer membrane proteins. Here we describe the use of neutron scattering to investigate the interaction of colicin N with its outer membrane receptor protein OmpF. The positions of lipids, colicin N, and OmpF were separately resolved within complex structures by the use of selective deuteration. Neutron reflectivity showed, in real time, that OmpF mediates the insertion of colicin N into lipid monolayers. This data were complemented by Brewster Angle Microscopy images, which showed a lateral association of OmpF in the presence of colicin N. Small angle neutron scattering experiments then defined the three-dimensional structure of the colicin N-OmpF complex. This revealed that colicin N unfolds and binds to the OmpF-lipid interface. The implications of this unfolding step for colicin translocation across membranes are discussed.

  2. Fault zone structure determined through the analysis of earthquake arrival times

    SciTech Connect (OSTI)

    Michelini, A.

    1991-10-01

    This thesis develops and applies a technique for the simultaneous determination of P and S wave velocity models and hypocenters from a set of arrival times. The velocity models are parameterized in terms of cubic B-splines basis functions which permit the retrieval of smooth models that can be used directly for generation of synthetic seismograms using the ray method. In addition, this type of smoothing limits the rise of instabilities related to the poor resolving power of the data. V{sub P}/V{sub S} ratios calculated from P and S models display generally instabilities related to the different ray-coverages of compressional and shear waves. However, V{sub P}/V{sub S} ratios are important for correct identification of rock types and this study introduces a new methodology based on adding some coupling (i.e., proportionality) between P and S models which stabilizes the V{sub P}/V{sub S} models around some average preset value determined from the data. Tests of the technique with synthetic data show that this additional coupling regularizes effectively the resulting models.

  3. Systems and methods for determining strength of cylindrical structures by internal pressure loading

    DOE Patents [OSTI]

    DeTeresa, Steven John; Groves, Scott Eric; Sanchez, Roberto Joseph; Andrade, William Andrew

    2015-08-04

    In one embodiment, an apparatus, includes: a mandrel; an expansion cylinder, comprising: opposite first and second ends; an inner circumferential surface extending between the ends and characterized by an inner diameter, the inner circumferential surface defining a hollow cavity; an outer circumferential surface extending between the ends and characterized by an outer diameter that is greater than the inner diameter; and a plurality of slots extending from the inner circumferential surface to the outer circumferential surface and latitudinally oriented between the ends; and one or more base plates configured to engage one of the ends of the expansion cylinder. In another embodiment, a method includes: arranging an expansion cylinder inside a test cylinder; arranging a mandrel inside the expansion cylinder; applying a force to the mandrel for exerting a radial force on the expansion cylinder; and detecting one or more indicia of structural failure of the test cylinder.

  4. Advances in the structure and microstructure determination of yttrium silicates using the Rietveld method

    SciTech Connect (OSTI)

    Cannas, Carla; Musinu, Anna; Piccaluga, Giorgio; Deidda, Claudio; Serra, Filomena; Bazzoni, Marco; Enzo, Stefano . E-mail: enzo@uniss.it

    2005-05-15

    The Y{sub 2}O{sub 3}-SiO{sub 2} 1:1 composition doped with a weak concentration of europium ions was prepared with the sol-gel technique and the products studied by X-ray diffraction as a function of temperature in the range from 900 to 1300 deg. C, using the method of Rietveld for quantitative evaluation of amorphous and crystalline evolving phases. The amorphous profile of the yttrium oxyorthosilicate glasses has been described following the 'Rietveld for Disordered Materials' method and subsequently included in the patterns of semicrystalline samples that have been heat-treated for temperatures above 900 deg. C at 1000, 1100, 1150, 1200 and 1300 deg. C. The quantitative evaluation of the amorphous phase is obtainable from the Rietveld approach equivalent to the method after Ruland. This enabled us to study in fine detail the structural rearrangements and growth mechanisms that take place during the crystal-to-amorphous transformation in terms of coordination numbers, average interatomic distances, average crystallite size and microstrain and to identify the polymorphous transformation involving the Y{sub 2}SiO{sub 5} phase from low-to-high-temperature forms, as well as some minor quantities of other phases namely {alpha}-Y{sub 2}Si{sub 2}O{sub 7} phase, Y{sub 2}O{sub 3} and Y{sub 4.67}(SiO{sub 4}){sub 3}O.

  5. The Molecular Structure of a Phosphatidylserine Bilayer Determined by Scattering and Molecular Dynamics Simulations

    SciTech Connect (OSTI)

    Pan, Jianjun [University of South Florida, Tampa (USF)] [University of South Florida, Tampa (USF); Cheng, Xiaolin [ORNL] [ORNL; Monticelli, Luca [Institut National de la Sant et de la Recherche Mdicale (INSERM) and INTS, France] [Institut National de la Sant et de la Recherche Mdicale (INSERM) and INTS, France; Heberle, Frederick A [ORNL] [ORNL; Kucerka, Norbert [Atomic Energy of Canada Limited (AECL), Canadian Neutron Beam Centre (CNBC) and Comenius University,] [Atomic Energy of Canada Limited (AECL), Canadian Neutron Beam Centre (CNBC) and Comenius University,; Tieleman, D. Peter [University of Calgary, ALberta, Canada] [University of Calgary, ALberta, Canada; Katsaras, John [ORNL] [ORNL

    2014-01-01

    Phosphatidylserine (PS) lipids play essential roles in biological processes, including enzyme activation and apoptosis. We report on the molecular structure and atomic scale interactions of a fluid bilayer composed of 1-palmitoyl-2-oleoyl-sn-glycero-3-phosphatidylserine (POPS). A scattering density profile model, aided by molecular dynamics (MD) simulations, was developed to jointly refine different contrast small-angle neutron and X-ray scattering data, which yielded a lipid area of 62.7 A2 at 25 C. MD simulations with POPS lipid area constrained at different values were also performed using all-atom and aliphatic united-atom models. The optimal simulated bilayer was obtained using a model-free comparison approach. Examination of the simulated bilayer, which agrees best with the experimental scattering data, reveals a preferential interaction between Na+ ions and the terminal serine and phosphate moieties. Long-range inter-lipid interactions were identified, primarily between the positively charged ammonium, and the negatively charged carboxylic and phosphate oxygens. The area compressibility modulus KA of the POPS bilayer was derived by quantifying lipid area as a function of surface tension from area-constrained MD simulations. It was found that POPS bilayers possess a much larger KA than that of neutral phosphatidylcholine lipid bilayers. We propose that the unique molecular features of POPS bilayers may play an important role in certain physiological functions.

  6. Surface structure determinations of crystalline ionic thin films grown on transition metal single crystal surfaces by low energy electron diffraction

    SciTech Connect (OSTI)

    Roberts, J.G.

    2000-05-01

    The surface structures of NaCl(100), LiF(100) and alpha-MgCl2(0001) adsorbed on various metal single crystals have been determined by low energy electron diffraction (LEED). Thin films of these salts were grown on metal substrates by exposing the heated metal surface to a molecular flux of salt emitted from a Knudsen cell. This method of investigating thin films of insulators (ionic salts) on a conducting substrate (metal) circumvents surface charging problems that plagued bulk studies, thereby allowing the use of electron-based techniques to characterize the surface.

  7. WHAT DETERMINES THE DENSITY STRUCTURE OF MOLECULAR CLOUDS? A CASE STUDY OF ORION B WITH HERSCHEL

    SciTech Connect (OSTI)

    Schneider, N.; Andre, Ph.; Koenyves, V.; Motte, F.; Arzoumanian, D.; Didelon, P.; Hennemann, M.; Hill, T.; Palmeirim, P.; Peretto, N.; Roy, A.; Ward-Thompson, D.; Benedettini, M.; Pezzuto, S.; Rygl, K. L. J.; Bressert, E.; Di Francesco, J.; Griffin, M.; and others

    2013-04-01

    A key parameter to the description of all star formation processes is the density structure of the gas. In this Letter, we make use of probability distribution functions (PDFs) of Herschel column density maps of Orion B, Aquila, and Polaris, obtained with the Herschel Gould Belt survey (HGBS). We aim to understand which physical processes influence the PDF shape, and with which signatures. The PDFs of Orion B (Aquila) show a lognormal distribution for low column densities until A{sub V} {approx} 3 (6), and a power-law tail for high column densities, consistent with a {rho}{proportional_to}r {sup -2} profile for the equivalent spherical density distribution. The PDF of Orion B is broadened by external compression due to the nearby OB stellar aggregates. The PDF of a quiescent subregion of the non-star-forming Polaris cloud is nearly lognormal, indicating that supersonic turbulence governs the density distribution. But we also observe a deviation from the lognormal shape at A{sub V} > 1 for a subregion in Polaris that includes a prominent filament. We conclude that (1) the point where the PDF deviates from the lognormal form does not trace a universal A{sub V} -threshold for star formation, (2) statistical density fluctuations, intermittency, and magnetic fields can cause excess from the lognormal PDF at an early cloud formation stage, (3) core formation and/or global collapse of filaments and a non-isothermal gas distribution lead to a power-law tail, and (4) external compression broadens the column density PDF, consistent with numerical simulations.

  8. Structural properties and band offset determination of p-channel mixed As/Sb type-II staggered gap tunnel field-effect transistor structure

    SciTech Connect (OSTI)

    Zhu, Y.; Jain, N.; Hudait, M. K.; Mohata, D. K.; Datta, S.; Lubyshev, D.; Fastenau, J. M.; Liu, A. K.

    2012-09-10

    The structural properties and band offset determination of p-channel staggered gap In{sub 0.7}Ga{sub 0.3}As/GaAs{sub 0.35}Sb{sub 0.65} heterostructure tunnel field-effect transistor (TFET) grown by molecular beam epitaxy (MBE) were investigated. High resolution x-ray diffraction revealed that the active layers are strained with respect to 'virtual substrate.' Dynamic secondary ion mass spectrometry confirmed an abrupt junction profile at the In{sub 0.7}Ga{sub 0.3}As/GaAs{sub 0.35}Sb{sub 0.65} heterointerface and minimal level of intermixing between As and Sb atoms. The valence band offset of 0.37 {+-} 0.05 eV was extracted from x-ray photoelectron spectroscopy. A staggered band lineup was confirmed at the heterointerface with an effective tunneling barrier height of 0.13 eV. Thus, MBE-grown staggered gap In{sub 0.7}Ga{sub 0.3}As/GaAs{sub 0.35}Sb{sub 0.65} TFET structures are a promising p-channel option to provide critical guidance for the future design of mixed As/Sb type-II based complementary logic and low power devices.

  9. Determination of Hydrogen Bond Structure in Water versus Aprotic Environments To Test the Relationship Between Length and Stability

    SciTech Connect (OSTI)

    Sigala, Paul A.; Ruben, Eliza A.; Liu, Corey W.; Piccoli, Paula M. B.; Hohenstein, Edward G.; Martinez, Todd J.; Schultz, Arthur J.; Herschiag, Daniel

    2015-05-06

    Hydrogen bonds profoundly influence the architecture and activity of biological macromolecules. Deep appreciation of hydrogen bond contributions to biomolecular function thus requires a detailed understanding of hydrogen bond structure and energetics and the relationship between these properties. Hydrogen bond formation energies (Delta G(f)) are enormously more favorable in aprotic solvents than in water, and two classes of contributing factors have been proposed to explain this energetic difference, focusing respectively on the isolated and hydrogen-bonded species: (I) water stabilizes the dissociated donor and acceptor groups much better than aprotic solvents, thereby reducing the driving force for hydrogen bond formation; and (II) water lengthens hydrogen bonds compared to aprotic environments, thereby decreasing the potential energy within the hydrogen bond. Each model has been proposed to provide a dominant contribution to Delta G(f), but incisive tests that distinguish the importance of these contributions are lacking. Here we directly test the structural basis of model II. Neutron crystallography, NMR spectroscopy, and quantum mechanical calculations demonstrate that O-H center dot center dot center dot O hydrogen bonds in crystals, chloroform, acetone, and water have nearly identical lengths and very similar potential energy surfaces despite Delta G(f) differences >8 kcal/mol across these solvents. These results rule out a substantial contribution from solvent-dependent differences in hydrogen bond structure and potential energy after association (model II) and thus support the conclusion that differences in hydrogen bond Delta G(f) are predominantly determined by solvent interactions with the dissociated groups (model I). These findings advance our understanding of universal hydrogen-bonding interactions and have important implications for biology and engineering.

  10. Experimental phasing for structure determination using membrane-protein crystals grown by the lipid cubic phase method

    SciTech Connect (OSTI)

    Li, Dianfan; Pye, Valerie E.; Caffrey, Martin

    2015-01-01

    Very little information is available in the literature concerning the experimental heavy-atom phasing of membrane-protein structures where the crystals have been grown using the lipid cubic phase (in meso) method. In this paper, pre-labelling, co-crystallization, soaking, site-specific mercury binding to genetically engineered single-cysteine mutants and selenomethionine labelling as applied to an integral membrane kinase crystallized in meso are described. An assay to assess cysteine accessibility for mercury labelling of membrane proteins is introduced. Despite the marked increase in the number of membrane-protein structures solved using crystals grown by the lipid cubic phase or in meso method, only ten have been determined by SAD/MAD. This is likely to be a consequence of the technical difficulties associated with handling proteins and crystals in the sticky and viscous hosting mesophase that is usually incubated in glass sandwich plates for the purposes of crystallization. Here, a four-year campaign aimed at phasing the in meso structure of the integral membrane diacylglycerol kinase (DgkA) from Escherichia coli is reported. Heavy-atom labelling of this small hydrophobic enzyme was attempted by pre-labelling, co-crystallization, soaking, site-specific mercury binding to genetically engineered single-cysteine mutants and selenomethionine incorporation. Strategies and techniques for special handling are reported, as well as the typical results and the lessons learned for each of these approaches. In addition, an assay to assess the accessibility of cysteine residues in membrane proteins for mercury labelling is introduced. The various techniques and strategies described will provide a valuable reference for future experimental phasing of membrane proteins where crystals are grown by the lipid cubic phase method.

  11. One-photon mass-analyzed threshold ionization (MATI) spectroscopy of pyridine: Determination of accurate ionization energy and cationic structure

    SciTech Connect (OSTI)

    Lee, Yu Ran; Kang, Do Won; Kim, Hong Lae E-mail: hlkim@kangwon.ac.kr; Kwon, Chan Ho E-mail: hlkim@kangwon.ac.kr

    2014-11-07

    Ionization energies and cationic structures of pyridine were intensively investigated utilizing one-photon mass-analyzed threshold ionization (MATI) spectroscopy with vacuum ultraviolet radiation generated by four-wave difference frequency mixing in Kr. The present one-photon high-resolution MATI spectrum of pyridine demonstrated a much finer and richer vibrational structure than that of the previously reported two-photon MATI spectrum. From the MATI spectrum and photoionization efficiency curve, the accurate ionization energy of the ionic ground state of pyridine was confidently determined to be 73 570 ± 6 cm{sup −1} (9.1215 ± 0.0007 eV). The observed spectrum was almost completely assigned by utilizing Franck-Condon factors and vibrational frequencies calculated through adjustments of the geometrical parameters of cationic pyridine at the B3LYP/cc-pVTZ level. A unique feature unveiled through rigorous analysis was the prominent progression of the 10 vibrational mode, which corresponds to in-plane ring bending, and the combination of other totally symmetric fundamentals with the ring bending overtones, which contribute to the geometrical change upon ionization. Notably, the remaining peaks originate from the upper electronic state ({sup 2}A{sub 2}), as predicted by high-resolution photoelectron spectroscopy studies and symmetry-adapted cluster configuration interaction calculations. Based on the quantitatively good agreement between the experimental and calculated results, it was concluded that upon ionization the pyridine cation in the ground electronic state should have a planar structure of C{sub 2v} symmetry through the C-N axis.

  12. Recent Progress in the Structure Determination of GPCRs, a Membrane Protein Family with High Potential as Pharmaceutical Targets

    SciTech Connect (OSTI)

    Cherezov, Vadim; Abola, Enrique; Stevens, Raymond C.

    2015-11-30

    G protein-coupled receptors (GPCRs) constitute a highly diverse and ubiquitous family of integral membrane proteins, transmitting signals inside the cells in response to an assortment of disparate extra-cellular stimuli. Their strategic location on the cell surface and their involvement in crucial cellular and physiological processes turn these receptors into highly important pharmaceutical targets. Recent technological developments aimed at stabilization and crystallization of these receptors have led to significant breakthroughs in GPCR structure determination efforts. One of the successful approaches involved receptor stabilization with the help of a fusion partner combined with crystallization in lipidic cubic phase (LCP). The success of using an LCP matrix for crystallization is generally attributed to the creation of a more native, membrane-like stabilizing environment for GPCRs just prior to nucleation and to the formation of type I crystal lattices, thus generating highly ordered and strongly diffracting crystals. Here they describe protocols for reconstituting purified GPCRs in LCP, performing pre-crystallization assays, setting up crystallization trials in manual mode, detecting crystallization hits, optimizing crystallization conditions, harvesting, and collecting crystallographic data. The protocols provide a sensible framework for approaching crystallization of stabilized GPCRs in LCP, however, as in any crystallization experiment, extensive screening and optimization of crystallization conditions as well as optimization of protein construct and purification steps are required. The process remains risky and these protocols do not necessarily guarantee success.

  13. Mechanisms Determining the Structure of Gold-Catalyzed GaAs Nanowires Studied by in Situ X-ray Diffraction

    DOE Public Access Gateway for Energy & Science Beta (PAGES Beta)

    Takahasi, Masamitu; Kozu, Miwa; Sasaki, Takuo; Hu, Wen

    2015-09-02

    The evolution of polytypism during GaAs nanowire growth was investigated with in situ X-ray diffraction. The growth of nanowires was found to start with the formation of zincblende structure, followed by the growth of wurtzite structure. The growth process was well reproduced by a simulation based on a layer-by-layer nucleation model. The good agreement between the measured and simulated results confirms that nucleation costs higher energy for the stackings changing the crystal structure than for those conserving the preceding structure. The transition in prevalent structure can be accounted for by the change of local growth conditions related to the shapemore » of triple phase line rather than by the change in supersaturation level, which quickly reaches steady state after starting growth.« less

  14. Mechanisms Determining the Structure of Gold-Catalyzed GaAs Nanowires Studied by in Situ X-ray Diffraction

    SciTech Connect (OSTI)

    Takahasi, Masamitu; Kozu, Miwa; Sasaki, Takuo; Hu, Wen

    2015-09-02

    The evolution of polytypism during GaAs nanowire growth was investigated with in situ X-ray diffraction. The growth of nanowires was found to start with the formation of zincblende structure, followed by the growth of wurtzite structure. The growth process was well reproduced by a simulation based on a layer-by-layer nucleation model. The good agreement between the measured and simulated results confirms that nucleation costs higher energy for the stackings changing the crystal structure than for those conserving the preceding structure. The transition in prevalent structure can be accounted for by the change of local growth conditions related to the shape of triple phase line rather than by the change in supersaturation level, which quickly reaches steady state after starting growth.

  15. Local Structure of La1-xSrxCoO3 determined from EXAFS and neutron PDF studies

    SciTech Connect (OSTI)

    Sundaram, N.; Jiang, Y.; Anderson, I. E.; Belanger, D. P.; Booth, C. H.; Bridges, F.; Mitchell, J. F.; Proffen, Th.; Zheng, H.

    2009-01-26

    The combined local structure techniques, extended x-ray absorption fine structure (EXAFS) and neutron pair distribution function analysis, have been used for temperatures 4<= T<= 330 K to rule out a large Jahn-Teller (JT) distortion of the Co-O bond in La1?xSrxCoO3 for a significant fraction of Co sites (x<= 0.35), indicating few, if any, JT-active, singly occupied eg Co sites exist.

  16. Single-particle structure determination by correlations of snapshot X-ray diffraction patterns (CXIDB ID 20)

    DOE Data Explorer [Office of Scientific and Technical Information (OSTI)]

    Starodub, D.

    2013-03-25

    This deposition includes the diffraction images generated by the paired polystyrene spheres in random orientations. These images were used to determine and phase the single particle diffraction volume from their autocorrelation functions.

  17. Azine bridged silver coordination polymers: Powder X-ray diffraction route to crystal structure determination of silver benzotriazole

    SciTech Connect (OSTI)

    Rajeswaran, Manju . E-mail: manju.rajeswaran@kodak.com; Blanton, Thomas N.; Giesen, David J.; Whitcomb, David R.; Zumbulyadis, Nicholas; Antalek, Brian J.; Neumann, Marcus M.; Misture, Scott T.

    2006-04-15

    In continuation of our interest in solid-state structures of silver complexes of photographic importance, the structure for silver benzotriazole (AgBZT), has now been obtained. The preferred method for solving crystal structures is via single-crystal X-ray diffraction (XRD). However, for some materials, growing single crystals of appropriate size and quality is often difficult or even impossible. AgBZT is an example of such a silver complex with poor solubility. The usual routes to preparing single crystals using recrystallization from a cooperating solvent resulted in polycrystalline powder samples. We propose a crystal structure for AgBZT, solved from synchrotron X-ray powder diffraction data, using a direct-space Monte Carlo simulated annealing approach. AgBZT crystals are monoclinic (P2{sub 1} /c), with unit cell dimensions, a=14.8052(3) A, b=3.7498(4) A, c=12.3495(12) A, and {beta}=114.200(6){sup o}. The AgBZT complex is constructed from all three of the Benzotriazole (BZT) nitrogens bonding to a separate silver atom. As a consequence of this bonding mode, the structure is a highly cross-linked, coordination polymer.

  18. Using computerized tomography to determine ionospheric structures. Part 2, A method using curved paths to increase vertical resolution

    SciTech Connect (OSTI)

    Vittitoe, C.N.

    1993-08-01

    A method is presented to unfold the two-dimensional vertical structure in electron density by using data on the total electron content for a series of paths through the ionosphere. The method uses a set of orthonormal basis functions to represent the vertical structure and takes advantage of curved paths and the eikonical equation to reduce the number of iterations required for a solution. Curved paths allow a more thorough probing of the ionosphere with a given set of transmitter and receiver positions. The approach can be directly extended to more complex geometries.

  19. Minimal Determinants for Binding Activated G alpha from the Structure of a G alpha i1-Peptide Dimer

    SciTech Connect (OSTI)

    Johnston,C.; Lobanova, E.; Shavkunov, A.; Low, J.; Ramer, J.; Blasesius, R.; Fredericks, Z.; willard, F.; Kuhlman, B.; et al.

    2006-01-01

    G-Proteins cycle between an inactive GDP-bound state and an active GTP-bound state, serving as molecular switches that coordinate cellular signaling. We recently used phage display to identify a series of peptides that bind G{alpha}subunits in a nucleotide-dependent manner [Johnston, C. A., Willard, F. S., Jezyk, M. R., Fredericks, Z., Bodor, E. T., Jones, M. B., Blaesius, R., Watts, V. J., Harden, T. K., Sondek, J., Ramer, J. K., and Siderovski, D. P. (2005) Structure 13, 1069-1080]. Here we describe the structural features and functions of KB-1753, a peptide that binds selectively to GDP{center_dot}AlF{sub 4{sup -}}- and GTP{gamma}S-bound states of G{alpha}{sup i} subunits. KB-1753 blocks interaction of G{alpha}{sub transducin} with its effector, cGMP phosphodiesterase, and inhibits transducin-mediated activation of cGMP degradation. Additionally, KB-1753 interferes with RGS protein binding and resultant GAP activity. A fluorescent KB-1753 variant was found to act as a sensor for activated G{alpha} in vitro. The crystal structure of KB-1753 bound to G{alpha}{sub i1}-GDP{center_dot}AlF{sub 4{sup -}} reveals binding to a conserved hydrophobic groove between switch II and 3 helices and, along with supporting biochemical data and previous structural analyses, supports the notion that this is the site of effector interactions for G{alpha}i subunits.

  20. Synthesis, Structure Determination, and Hydrogen Sorption Studies of New Metal-Organic Frameworks Using Triazole and Naphthalenedicarboxylic Acid

    SciTech Connect (OSTI)

    Park,H.; Britten, J.; Mueller, U.; Lee, J.; Li, J.; Parise, J.

    2007-01-01

    Two new metal-organic framework compounds were synthesized under solvothermal conditions using Zn{sup 2+} ion, 1,2,4-triazole (TRZ), and 1,4- and 2,6-naphthalenedicarboxylic acids (NDC): Zn{sub 4}(TRZ){sub 4}(1,4-NDC){sub 2}-2DMF-2H{sub 2}O (1) and Zn{sub 4}(TRZ){sub 4}(2,6-NDC){sub 2}-2DMF-4H{sub 2}O (2). Their crystal structures were characterized by single-crystal X-ray diffraction. Structure 1 crystallizes in the P2{sub 1}/n space group with a = 13.609(2) {angstrom}, b = 27.181(5){angstrom}, c = 13.617(3) {angstrom}, {beta} = 92.46(1){sup o}, V = 5032.4(16) {angstrom}{sup 3}, and Z = 4. Structure 2 crystallizes in orthorhombic Pna2{sub 2} space group with a = 30.978(6) {angstrom}, b = 12.620(3) {angstrom}, c = 13.339(3) {angstrom}, V = 5215(2) {angstrom}{sup 3}, and Z = 4. Both structures are analogues of the previously reported Zn{sub 4}(TRZ){sub 4}(1,4-BDC){sub 2}-16H{sub 2}O where the layers of Zn-triazole moieties are pillared by aromatic dicarboxylates to create 3-D open frameworks. Nitrogen sorption studies revealed that these structures have Brunaer-Emmett-Teller (BET) surface areas of 362.1-584.1 m{sup 2}/g. Hydrogen sorption experiments showed they can store 0.84-1.09 wt % H{sub 2} at 77 K and 1 atm. Although they do not contain large pores or surface areas, they possess the hydrogen sorption capacities comparable to those of highly porous metal-organic frameworks.

  1. Structure determination of the clean (001) surface of strained Si on Si{sub 1−x}Ge{sub x}

    SciTech Connect (OSTI)

    Shirasawa, Tetsuroh; Takeda, Sakura Nishino; Takahashi, Toshio

    2015-02-09

    The surface structure of the strained Si(001) (thickness of 20 nm) on Si{sub 1−x}Ge{sub x} (x = 0.1, 0.2, and 0.3) was studied by low-energy electron diffraction (LEED). LEED intensity-energy spectra of the 2 × 1 reconstructed clean surfaces showed a systematic change that indicates the lattice contraction along the [001] direction remains even at the surfaces. The atomic structures were quantitatively determined, and they were compared with the unstrained pristine Si. The differences in the atomic position almost follow the difference in the bulk lattice constant determined by X-ray diffraction measurements. The results indicate that the strain produced at the Si/Si{sub 1−x}Ge{sub x} interface remains unchanged up to the surface layer.

  2. Underpotential deposition of Ag adlayers on Pt(111): Structures and determination of O{sub 2} adsorption on Pt(111)

    SciTech Connect (OSTI)

    Marinkovic, N.S.; Wang, J.X.; Adzic, R.R.

    1997-09-01

    The structure of Ag adlayers deposited at underpotentials in sulfuric acid on Pt(111), and the inhibition of O{sub 2} reduction they cause, have been studied using grazing incident angle x-ray diffraction measurements, as well as linear sweep voltammetry and in situ FTIR spectroscopy. Ag forms a hexagonal incommensurate bilayer, with two mutually commensurate monolayers. It is aligned with the Pt(111) substrate, although slightly expanded. The first monolayer has a commensurate (1 x 1) structure. A second layer causes a restructuring of the first monolayer. Deposition of each monolayer is associated with one voltammetry Peak. A complete inhibition of O{sub 2} reduction on Pt(111) has been observed upon deposition of both, Ag monolayer and bilayer. Analysis of the inhibition of O{sub 2} reduction as a function of the Ag coverage shows that during reduction O{sub 2} adsorbs in a bridge configuration on Pt(111).

  3. A Procedure for Determination of Degradation Acceptance Criteria for Structures and Passive Components in Nuclear Power Plants

    SciTech Connect (OSTI)

    Nie, J.; Braverman, J.; Hofmayer, C.; Choun, Y-S.; Hahm, D.; Choi, I-K.

    2012-01-30

    The Korea Atomic Energy Research Institute (KAERI) has been collaborating with Brookhaven National Laboratory since 2007 to develop a realistic seismic risk evaluation system which includes the consideration of aging of structures and components in nuclear power plants (NPPs). This collaboration program aims at providing technical support to a five-year KAERI research project, which includes three specific areas that are essential to seismic probabilistic risk assessment: (1) probabilistic seismic hazard analysis, (2) seismic fragility analysis including the effects of aging, and (3) a plant seismic risk analysis. The understanding and assessment of age-related degradations of structures, systems, and components and their impact on plant safety is the major goal of this KAERI-BNL collaboration. Four annual reports have been published before this report as a result of the collaboration research.

  4. Structure symmetry determination and magnetic evolution in Sr2Ir1–xRhxO4

    SciTech Connect (OSTI)

    Ye, Feng; Wang, Xiaoping; Hoffmann, Christina; Wang, Jinchen; Chi, Songxue; Matsuda, Masaaki; Chakoumakos, Bryan C.; Fernandez-Baca, Jaime A.; Cao, Gang

    2015-11-23

    We use single-crystal neutron diffraction to determine the crystal structure symmetry and to study the magnetic evolution in the rhodium doped iridates Sr2Ir1–xRhxO4 (0 ≤ x ≤ 0.16). Throughout this doping range, the crystal structure retains a tetragonal symmetry (space group I41/a) with two distinct magnetic Ir sites in the unit cell forming staggered IrO6 rotation. Upon Rh doping, the magnetic order is suppressed and the magnetic moment of Ir4+ is reduced from 0.21 μB/Ir for x = 0 to 0.18 μB/Ir for x = 0.12. As a result, the magnetic structure at x = 0.12 is different from that of the parent compound while the moments remain in the basal plane.

  5. Structural determination of importin alpha in complex with beak and feather disease virus capsid nuclear localization signal

    SciTech Connect (OSTI)

    Patterson, Edward I.; Dombrovski, Andrew K.; Swarbrick, Crystall M.D.; Raidal, Shane R.; Forwood, Jade K.

    2013-09-06

    Highlights: •Circovirus capsid proteins contain large nuclear localization signals (NLS). •A method of nuclear import has not been elucidated. •Beak and feather disease virus (BFDV) capsid NLS was crystallized with importin α. •The structure showed BFDV NLS binding to the major site of importin α. •Result shows implications for mechanism of nuclear transport for all circoviruses. -- Abstract: Circoviruses represent a rapidly increasing genus of viruses that infect a variety of vertebrates. Replication requires shuttling viral molecules into the host cell nucleus, a process facilitated by capsid-associated protein (Cap). Whilst a nuclear localization signal (NLS) has been shown to mediate nuclear translocation, the mode of nuclear transport remains to be elucidated. To better understand this process, beak and feather disease virus (BFDV) Cap NLS was crystallized with nuclear import receptor importin-α (Impα). Diffraction yielded structural data to 2.9 Å resolution, and the binding site on both Impα and BFDV Cap NLS were well resolved. The binding mechanism for the major site is likely conserved across circoviruses as supported by the similarity of NLSs in circovirus Caps. This finding illuminates a crucial step for infection of host cells by this viral family, and provides a platform for rational drug design against the binding interface.

  6. Dominance of interface chemistry over the bulk properties in determining the electronic structure of epitaxial metal/perovskite oxide heterojunctions

    SciTech Connect (OSTI)

    Chambers, Scott A.; Du, Yingge; Gu, Meng; Droubay, Timothy C.; Hepplestone, Steven; Sushko, Petr

    2015-06-09

    We show that despite very similar crystallographic properties and work function values in the bulk, epitaxial Fe and Cr metallizations on Nb:SrTiO3(001) generate completely different heterojunction electronic properties. Cr is Ohmic whereas Fe forms a Schottky barrier with a barrier height of 0.50 eV. This contrast arises because of differences in interface chemistry. In contrast to Cr [Chambers, S. A. et al., Adv. Mater. 2013, 25, 4001.], Fe exhibits a +2 oxidation state and occupies Ti sites in the perovskite lattice, resulting in negligible charge transfer to Ti, upward band bending, and Schottky barrier formation. The differences between Cr and Fe are understood by performing first-principles calculations of the energetics of defect formation which corroborate the observed interface chemistry and structure.

  7. X-ray absorption fine structure spectroscopic determination of plutonium speciation at the Rocky Flats environmental technology

    SciTech Connect (OSTI)

    Lezama-pacheco, Juan S; Conradson, Steven D; Clark, David L

    2008-01-01

    X-ray Absorption Fine Structure spectroscopy was used to probe the speciation of the ppm level Pu in thirteen soil and concrete samples from the Rocky Flats Environmental Technology Site in support of the site remediation effort that has been successfully completed since these measurements. In addition to X-ray Absorption Near Edge Spectra, two of the samples yielded Extended X-ray Absorption Fine Structure spectra that could be analyzed by curve-fits. Most of these spectra exhibited features consistent with PU(IV), and more specificaJly, PuO{sub 2+x}-type speciation. Two were ambiguous, possibly indicating that Pu that was originally present in a different form was transforming into PuO{sub 2+x}, and one was interpreted as demonstrating the presence of an unusual Pu(VI) compound, consistent with its source being spills from a PUREX purification line onto a concrete floor and the resultant extreme conditions. These experimental results therefore validated models that predicted that insoluble PuO{sub 2+x} would be the most stable form of Pu in equilibrium with air and water even when the source terms were most likely Pu metal with organic compounds or a Pu fire. A corollary of these models' predictions and other in situ observations is therefore that the minimal transport of Pu that occurred on the site was via the resuspension and mobilization of colloidal particles. Under these conditions, the small amounts of diffusely distributed Pu that were left on the site after its remediation pose only a negligible hazard.

  8. Structure of a complex of uridine phosphorylase from Yersinia pseudotuberculosis with the modified bacteriostatic antibacterial drug determined by X-ray crystallography and computer analysis

    SciTech Connect (OSTI)

    Balaev, V. V.; Lashkov, A. A. Gabdoulkhakov, A. G.; Seregina, T. A.; Dontsova, M. V.; Mikhailov, A. M.

    2015-03-15

    Pseudotuberculosis and bubonic plague are acute infectious diseases caused by the bacteria Yersinia pseudotuberculosis and Yersinia pestis. These diseases are treated, in particular, with trimethoprim and its modified analogues. However, uridine phosphorylases (pyrimidine nucleoside phosphorylases) that are present in bacterial cells neutralize the action of trimethoprim and its modified analogues on the cells. In order to reveal the character of the interaction of the drug with bacterial uridine phosphorylase, the atomic structure of the unligated molecule of uridine-specific pyrimidine nucleoside phosphorylase from Yersinia pseudotuberculosis (YptUPh) was determined by X-ray diffraction at 1.7 Å resolution with high reliability (R{sub work} = 16.2, R{sub free} = 19.4%; r.m.s.d. of bond lengths and bond angles are 0.006 Å and 1.005°, respectively; DPI = 0.107 Å). The atoms of the amino acid residues of the functionally important secondary-structure elements—the loop L9 and the helix H8—of the enzyme YptUPh were located. The three-dimensional structure of the complex of YptUPh with modified trimethoprim—referred to as 53I—was determined by the computer simulation. It was shown that 53I is a pseudosubstrate of uridine phosphorylases, and its pyrimidine-2,4-diamine group is located in the phosphate-binding site of the enzyme YptUPh.

  9. In-situ Mass Spectrometric Determination of Molecular Structural Evolution at the Solid Electrolyte Interphase in Lithium-Ion Batteries

    SciTech Connect (OSTI)

    Zhu, Zihua; Zhou, Yufan; Yan, Pengfei; Vemuri, Venkata Rama Ses; Xu, Wu; Zhao, Rui; Wang, Xuelin; Thevuthasan, Suntharampillai; Baer, Donald R.; Wang, Chong M.

    2015-08-19

    Dynamic molecular evolution at solid/liquid electrolyte interface is always a mystery for a rechargeable battery due to the challenge to directly probe/observe the solid/liquid interface under reaction conditions, which in essence appears to be similarly true for all the fields involving solid/liquid phases, such as electrocatalysis, electrodeposition, biofuel conversion, biofilm, and biomineralization, We use in-situ liquid secondary ion mass spectroscopy (SIMS) for the first time to directly observe the molecular structural evolution at the solid electrode/liquid electrolyte interface for a lithium (Li)-ion battery under dynamic operating conditions. We have discovered that the deposition of Li metal on copper electrode leads to the condensation of solvent molecules around the electrode. Chemically, this layer of solvent condensate tends to deplete the salt anion and with low concentration of Li+ ions, which essentially leads to the formation of a lean electrolyte layer adjacent to the electrode and therefore contributes to the overpotential of the cell. This unprecedented molecular level dynamic observation at the solid electrode/liquid electrolyte interface provides vital chemical information that is needed for designing of better battery chemistry for enhanced performance, and ultimately opens new avenues for using liquid SIMS to probe molecular evolution at solid/liquid interface in general.

  10. Atomic-scale imaging and electronic structure determination of catalytic sites on Pd/Cu near surface alloys

    SciTech Connect (OSTI)

    Tierney, H.L.; Baber, A.E.; Sykes, E.C.H.

    2009-04-15

    Water-gas shift chemistry provides a useful method for producing hydrogen from coal; however, fuel cell applications demand that this hydrogen be free of impurities. Due to their unique properties, Pd/Cu alloys represent an import class of materials used for H purification membranes and also serve as the active metals in many heterogeneous catalysts. Little is known about how Pd and Cu interact electronically in these mixed systems and there is debate in the literature over the direction of charge transfer between the two species. This study used the differential conductance (dI/dV) spectroscopy capabilities of a low-temperature scanning tunneling microscope (STM) to investigate the atomic-scale electronic structure of Pd/Cu surface alloys. dI/dV spectroscopy gives a direct measure of the local density of states of surface sites with subnanometer precision. Results from this work demonstrate that individual, isolated Pd atoms in a Cu lattice are almost electronically identical to their host atoms. Over an energy range that spans 1 eV on either side of the Fermi level, the only significant electronic difference between isolated Pd and their host Cu atoms is that Pd atoms have a very slightly depleted electron density in the region of the Cu surface state maximum.

  11. Surface structure determinations of ordered sulfur overlayers on Mo(100) and Re(0001) by low-energy electron diffraction intensity analysis

    SciTech Connect (OSTI)

    Jentz, D.W.

    1992-11-01

    A newly developed method for surface structure determination, tensor LEED, combined with automated search was used to analyze the structures. The ordered structures of S on Mo(100) which were studied formed a c(2 {times} 2), c(4 {times} 2), and p(2 {times} l) periodicities at coverages of 0.5, 0.75, 1.0 ML (monolayers, of one sulfur atom per one molybdenum atom) respectively. A MO{sub 2}S-like overlayer, which formed at coverages greater than 1.0 ML, is also discussed. Calculations for the c(2 {times} 2) structure gave a best fit geometry with S adsorbed in a four-fold symmetric hollow site and the second layer buckled by 0.09{Angstrom}. The S-Mo bond length is 2.45{Angstrom} and the Pendry R-factor is 0.21. Preliminary calculations for the c(4 {times} 2) structure did not yield an acceptable fit. The three models tried are discussed. Calculations for p(2 {times} l) data did not yield an acceptable geometry either. The types of models that were tried are discussed. Implications of this analysis are discussed along with results of a scanning tunneling microscopy (STM) investigation. The ordered structures on the RE(0001) surface studied have p(2 {times} 2) and (2{radical}3 {times} 2{radical}3)R30{degree} periodicities and occurred at S coverages of 0.25 and 0.5 ML respectively. Best fit structure for p(2 {times} 2) structure has S adsorbed in a three-fold hollow hcp site and exhibits a buckling of the first and second Re layers. The first layer is buckled by 0.05{Angstrom} and the second layer is buckled by 0.06{Angstrom}. Re-S bond length is 2.32{Angstrom} and Pendry R-factor is 0.21. Preliminary results of dynamical LEED investigation of (2{radical}3 {times} 2{radical}3)R30{degree} structure show reasonable agreement with a model with a 6-S atom basis.

  12. History and Solution of the Phase Problem in theTheory of Structure Determination of Crystals from X-ray Diffraction Experiments

    ScienceCinema (OSTI)

    Wolf, Emil [University of Rochester, Rochester, New York, United States

    2010-09-01

    Since the pioneering work of Max von Laue on interference and diffraction of x-rays, carried out almost 100 years ago, numerous attempts have been made to determine structures of crystalline media from x-ray diffraction experiments. The usefulness of all of them has been limited by the inability of measuring phases of the diffracted beams. In this talk, the most important research carried out in this field will be reviewed and a recently obtained solution of the phase problem will be presented.

  13. Structure and band gap determination of irradiation-induced amorphous nano-channels in LiNbO{sub 3}

    SciTech Connect (OSTI)

    Sachan, R. Pakarinen, O. H.; Chisholm, M. F.; Liu, P.; Patel, M. K.; Zhang, Y.; Wang, X. L.; Weber, W. J.

    2015-04-07

    The irradiation of lithium niobate with swift heavy ions results in the creation of amorphous nano-sized channels along the incident ion path. These nano-channels are on the order of a hundred microns in length and could be useful for photonic applications. However, there are two major challenges in these nano-channels characterization: (i) it is difficult to investigate the structural characteristics of these nano-channels due to their very long length and (ii) the analytical electron microscopic analysis of individual ion track is complicated due to electron beam sensitive nature of lithium niobate. Here, we report the first high resolution microscopic characterization of these amorphous nano-channels, widely known as ion-tracks, by direct imaging them at different depths in the material, and subsequently correlating the key characteristics with electronic energy loss of ions. Energetic Kr ions ({sup 84}Kr{sup 22} with 1.98?GeV energy) are used to irradiate single crystal lithium niobate with a fluence of 2 10{sup 10} ions/cm{sup 2}, which results in the formation of individual ion tracks with a penetration depth of ?180??m. Along the ion path, electron energy loss of the ions, which is responsible for creating the ion tracks, increases with depth under these conditions in LiNbO{sub 3}, resulting in increases in track diameter of a factor of ?2 with depth. This diameter increase with electronic energy loss is consistent with predictions of the inelastic thermal spike model. We also show a new method to measure the band gap in individual ion track by using electron energy-loss spectroscopy.

  14. DOE ER63951-3 Final Report: An Integrated Assessment of Geochemical and Community Structure Determinants of Metal Reduction Rates in Subsurface Sediments

    SciTech Connect (OSTI)

    Susan Pfiffner

    2010-06-28

    The objective of this research was to examine the importance of microbial community structure in influencing uranium reduction rates in subsurface sediments. If the redox state alone is the key to metal reduction, then any organisms that can utilize the oxygen and nitrate in the subsurface can change the geochemical conditions so metal reduction becomes an energetically favored reaction. Thus, community structure would not be critical in determining rates or extent of metal reduction unless community structure influenced the rate of change in redox. Alternatively, some microbes may directly catalyze metal reduction (e.g., specifically reduce U). In this case the composition of the community may be more important and specific types of electron donors may promote the production of communities that are more adept at U reduction. Our results helped determine if the type of electron donor or the preexisting community is important in the bioremediation of metal-contaminated environments subjected to biostimulation. In a series of experiments at the DOE FRC site in Oak Ridge we have consistently shown that all substrates promoted nitrate reduction, while glucose, ethanol, and acetate always promoted U reduction. Methanol only occasionally promoted extensive U reduction which is possibly due to community heterogeneity. There appeared to be limitations imposed on the community related to some substrates (e.g. methanol and pyruvate). Membrane lipid analyses (phospholipids and respiratory quinones) indicated different communities depending on electron donor used. Terminal restriction fragment length polymorphism and clone libraries indicated distinct differences among communities even in treatments that promoted U reduction. Thus, there was enough metabolic diversity to accommodate many different electron donors resulting in the U bioimmobilization.

  15. IMPROVED V II log(gf) VALUES, HYPERFINE STRUCTURE CONSTANTS, AND ABUNDANCE DETERMINATIONS IN THE PHOTOSPHERES OF THE SUN AND METAL-POOR STAR HD 84937

    SciTech Connect (OSTI)

    Wood, M. P.; Lawler, J. E.; Den Hartog, E. A.; Sneden, C.; Cowan, J. J. E-mail: jelawler@wisc.edu E-mail: chris@verdi.as.utexas.edu

    2014-10-01

    New experimental absolute atomic transition probabilities are reported for 203 lines of V II. Branching fractions are measured from spectra recorded using a Fourier transform spectrometer and an echelle spectrometer. The branching fractions are normalized with radiative lifetime measurements to determine the new transition probabilities. Generally good agreement is found between this work and previously reported V II transition probabilities. Two spectrometers, independent radiometric calibration methods, and independent data analysis routines enable a reduction in systematic uncertainties, in particular those due to optical depth errors. In addition, new hyperfine structure constants are measured for selected levels by least squares fitting line profiles in the FTS spectra. The new V II data are applied to high resolution visible and UV spectra of the Sun and metal-poor star HD 84937 to determine new, more accurate V abundances. Lines covering a range of wavelength and excitation potential are used to search for non-LTE effects. Very good agreement is found between our new solar photospheric V abundance, log ε(V) = 3.95 from 15 V II lines, and the solar-system meteoritic value. In HD 84937, we derive [V/H] = –2.08 from 68 lines, leading to a value of [V/Fe] = 0.24.

  16. Determining the Crystal Structure of the aa-CoA Synthase Npht7: Cooperative Research and Development Final Report, CRADA Number CRD-13-533

    SciTech Connect (OSTI)

    Lunin, V.

    2015-02-01

    Attempt to obtain crystals of diffractable quality from protein sample provided by OPX and solve the structure of the aa-CoA synthase enzyme.

  17. HYDRODYNAMICAL SIMULATIONS TO DETERMINE THE FEEDING RATE OF BLACK HOLES BY THE TIDAL DISRUPTION OF STARS: THE IMPORTANCE OF THE IMPACT PARAMETER AND STELLAR STRUCTURE

    SciTech Connect (OSTI)

    Guillochon, James; Ramirez-Ruiz, Enrico

    2013-04-10

    The disruption of stars by supermassive black holes has been linked to more than a dozen flares in the cores of galaxies out to redshift z {approx} 0.4. Modeling these flares properly requires a prediction of the rate of mass return to the black hole after a disruption. Through hydrodynamical simulation, we show that aside from the full disruption of a solar mass star at the exact limit where the star is destroyed, the common assumptions used to estimate M-dot (t), the rate of mass return to the black hole, are largely invalid. While the analytical approximation to tidal disruption predicts that the least-centrally concentrated stars and the deepest encounters should have more quickly-peaked flares, we find that the most-centrally concentrated stars have the quickest-peaking flares, and the trend between the time of peak and the impact parameter for deeply penetrating encounters reverses beyond the critical distance at which the star is completely destroyed. We also show that the most-centrally concentrated stars produced a characteristic drop in M-dot (t) shortly after peak when a star is only partially disrupted, with the power law index n being as extreme as -4 in the months immediately following the peak of a flare. Additionally, we find that n asymptotes to {approx_equal} - 2.2 for both low- and high-mass stars for approximately half of all stellar disruptions. Both of these results are significantly steeper than the typically assumed n = -5/3. As these precipitous decay rates are only seen for events in which a stellar core survives the disruption, they can be used to determine if an observed tidal disruption flare produced a surviving remnant. We provide fitting formulae for four fundamental quantities of tidal disruption as functions of the star's distance to the black hole at pericenter and its stellar structure: the total mass lost, the time of peak, the accretion rate at peak, and the power-law index shortly after peak. These results should be taken into

  18. Fine precipitation scenarios of AlZnMg(Cu) alloys revealed by advanced atomic-resolution electron microscopy study Part I: Structure determination of the precipitates in AlZnMg(Cu) alloys

    SciTech Connect (OSTI)

    Liu, J.Z.; Chen, J.H.; Yuan, D.W.; Wu, C.L.; Zhu, J.; Cheng, Z.Y.

    2015-01-15

    Although they are among the most important precipitation-hardened materials for industry applications, the high-strength AlZnMg(Cu) alloys have thus far not yet been understood adequately about their underlying precipitation scenarios in relation with the properties. This is partly due to the fact that the structures of a number of different precipitates involved in electron microscopy in association with quantitative image simulations have to be employed; a systematic study of these hardening precipitates in different alloys is also necessary. In Part I of the present study, it is shown that there are five types of structurally different precipitates including the equilibrium η-phase precipitate. Using two state-of-the-art atomic-resolution imaging techniques in electron microscopy in association with quantitative image simulations, we have determined and clarified all the unknown precipitate structures. It is demonstrated that atomic-resolution imaging can directly suggest approximate structure models, whereas quantitative image analysis can refine the structure details that are much smaller than the resolution of the microscope. This combination is crucially important for solving the difficult structure problems of the strengthening precipitates in AlZnMg(Cu) alloys. - Highlights: Part I: • We determine and verify all the key precipitate structures in AlMgZn(Cu) alloys. • We employ aberration-corrected scanning transmission electron microscopy (STEM). • We use aberration-corrected high-resolution TEM (HRTEM) for the investigations. • We obtain atomic-resolution images of the precipitates and model their structures. • We refine all precipitate structures with quantitative image simulation analysis. Part II: • The hardening precipitates in AlZnMg alloys shall be classified into two groups. • Two precipitation scenarios coexist in the alloys. • The precipitation behavior of such an alloy depends on the alloy's composition. • Very detailed phase/structure

  19. Determination of the structural changes by Raman and {sup 13}C CP/MAS NMR spectroscopy on native corn starch with plasticizers

    SciTech Connect (OSTI)

    Cozar, O.; Filip, C.; Tripon, C.; Cioica, N.; Coţa, C.; Nagy, E. M.

    2013-11-13

    The plasticizing - antiplasticizing effect of water and glycerol contents on native corn starch samples is investigated by FT-Raman and {sup 13}C CP/MAS NMR spectroscopy. The presence of both amorphous and crystalline structural phases was evidenced in pure native corn starch and also in the samples containing plasticizers. Among the crystalline starch structures, the A- and V- types were suggested by CP/MAS NMR spectra.

  20. Structural Determinants of Nitroxide Motion in Spin-labeled Proteins: Tertiary Contact and Solvent-inaccessible Sties in Helix G of T4 Lysozyme

    SciTech Connect (OSTI)

    Guo,Z.; Cascio, D.; Hideg, K.; Kalai, T.; Hubbell, W.

    2007-01-01

    A nitroxide side chain (R1) has been substituted at single sites along a helix-turn-helix motif in T4 lysozyme (residues 114-135). Together with previously published data, the new sites reported complete a continuous scan through the motif. Mutants with R1 at sites 115 and 118 were selected for crystallographic analysis to identify the structural origins of the corresponding two-component EPR spectra. At 115, R1 is shown to occupy two rotamers in the room temperature crystal structure, one of which has not been previously reported. The two components in the EPR spectrum apparently arise from differential interactions of the two rotamers with the surrounding structure, the most important of which is a hydrophobic interaction of the nitroxide ring. Interestingly, the crystal structure at 100 K reveals a single rotamer, emphasizing the possibility of rotamer selection in low-temperature crystal structures. Residue 118 is at a solvent-inaccessible site in the protein core, and the structure of 118R1, the first reported for the R1 side chain at a buried site, reveals how the side chain is accommodated in an overpacked core.

  1. Sol-gel Ru/SiO[sub 2] - catalysts: Theoretical and experimental determination of the Ru-in-silica structures

    SciTech Connect (OSTI)

    Lopez, T.; Gomez, R.; Novaro, O. ); Ramirez-Solis, A.; Sanchez-Mora, E.; Castillo, S.; Poulain, E.; Martinez-Magadan, J.M. )

    1993-05-01

    Preparation of Ru/SiO[sub 2] catalysts with sol-gel techniques allows better selectivity and much greater resistance to coke formation and deactivation than the traditional impregnation method. This has been attributed to the incorporation of Ru into the silica network for the sol-gel catalyst. To further understand the structure of the Ru occluded in the silica network, a variety of spectroscopical studies and quantum mechanical calculations were carried out, confirming previously proposed structures and showing good agreement between the theoretical and experimental results. 26 refs., 10 figs., 2 tabs.

  2. Structure of a B{sub 6}-like phase formed from bent-core liquid crystals determined by microbeam x-ray diffraction

    SciTech Connect (OSTI)

    Kang, Sungmin; Tokita, Masatoshi; Takanishi, Yoichi; Takezoe, Hideo; Watanabe, Junji

    2007-10-15

    We studied the structure of the B{sub x} phase formed from the short terminal homolog, 1,3-(4-bromobenzene) bis[4-(4-n-butoxyphenylliminomethyl)benzoate] (4Br-P-4-O-PIMB), by focusing a microbeam of x ray on the well-developed fan-shaped texture. From the highly oriented x-ray patterns detected at the two states of DC-ON and DC-OFF, the B{sub x} structure was definitely illustrated. It is a kind of frustrated one similar to the B{sub 1} phase: the molecules lie perpendicularly to the layer, and the frustration takes place perpendicularly to the bent direction. Unlike in the B{sub 1} phase, however, the size of the resulting antidomain is not definite, but fluctuates from position to position as observed in the B{sub 6} phase.

  3. Precise determination of the deuteron spin structure at low to moderate Q2 with CLAS and extraction of the neutron contribution

    DOE Public Access Gateway for Energy & Science Beta (PAGES Beta)

    Guler, N.; Fersch, R. G.; Kuhn, S. E.; Bosted, P.; Griffioen, K. A.; Keith, C.; Minehart, R.; Prok, Y.; Adhikari, K. P.; Adikaram, D.; et al

    2015-11-02

    In this study, we present the final results for the deuteron spin structure functions obtained from the full data set collected with Jefferson Lab's CLAS in 2000-2001. Polarized electrons with energies of 1.6, 2.5, 4.2 and 5.8 GeV were scattered from deuteron (15ND3) targets, dynamically polarized along the beam direction, and detected with CLAS. From the measured double spin asymmetry, the virtual photon absorption asymmetry Ad1 and the polarized structure function gd1 were extracted over a wide kinematic range (0.05 GeV2 < Q2 < 5 GeV2 and 0.9 GeV < W < 3 GeV). We use an unfolding procedure andmore » a parametrization of the corresponding proton results to extract from these data the polarized structure functions An1 and g1n of the (bound) neutron, which are so far unknown in the resonance region, W < 2 GeV. We compare our final results, including several moments of the deuteron and neutron spin structure functions, with various theoretical models and expectations as well as parametrizations of the world data. The unprecedented precision and dense kinematic coverage of these data can aid in future extractions of polarized parton distributions, tests of perturbative QCD predictions for the quark polarization at large x, a better understanding of quark-hadron duality, and more precise values for higher-twist matrix elements in the framework of the Operator Product Expansion.« less

  4. Synthesis and X-ray crystal structure determination of N-p-methylphenyl-4-benzoyl-3,4-diphenyl-2-azetidinone

    SciTech Connect (OSTI)

    Kabak, Mehmet; Senoez, Huelya; Elmali, Ayhan; Adar, Vildan; Svoboda, Ingrid; Dusek, Michal; Fejfarova, Karla

    2010-12-15

    The title compound, C{sub 29}H{sub 23}NO{sub 2}, has been characterized by single-crystal X-ray diffraction at two different temperatures (303 K and 120 K) and wavelengths (MoK{sub {alpha}} and CuK{sub {alpha}}). The non-centrosymmetric hexagonal crystal structure contains four-membered planar {beta}-lactam ring with an unusually long C-C bond. The {beta}-lactam ring is almost planar.

  5. Determination of structure and phase transition of light element nanocomposites in mesoporous silica: case study of NH3BH3 in MCM-41

    SciTech Connect (OSTI)

    Kim, Hyun Jeong; Karkamkar, Abhijeet J.; Autrey, Thomas; Chupas, Peter; Proffen, Thomas E.

    2009-09-30

    The structure of ammonia borane (AB), NH3BH3, infused in mesoporous silica MCM-41 and its evolution over the temperature range of 80 to 300 K was investigated using the atomic pair distribution function (PDF) analysis of synchrotron X-ray powder diffraction data in order to understand the origin of improved dehydrogenation properties of the system. Our study shows how X-ray PDF analysis can be used to elucidate the structure of light guest species loaded in mesoporous silica materials despite of its low scattering power of composed elements (N, B, and H) compared to its host (SiO2). PDF analyses of two AB-loaded compositions with weight ratio AB:MCM-41=1:1 and 3:1 provide a strong evidence that AB aggregate, previously found in AB:MCM-41?1:1 samples, is same species as neat AB. For both of them an orthorhombic to tetragonal structural phase transition occurs at 225 K on warming. On the other hand, AB residing inside meso-pores, which is found in AB:MCM-41=1:2 sample, does not undergo such phase transition. It rather stays in tetragonal phase over a wide temperature range of 110 to 240 K and starts to lose structural correlation above 240 K. This strongly suggests that nano-confinement of AB inside meso-pores stabilizes high temperature tetragonal phase at much lower temperature. These results provide important clues to two critical questions: why nan-compositions of AB leads dehydrogenation to lower temperature and why the neat AB like propoerties are recovered at high AB loading samples. This work was supported by the US Department of Energy Office of Basic Energy Sciences, Chemical Sciences program. Pacific Northwest National Laboratory is operated by Battelle for the US Department of Energy.

  6. Determination of active doping in highly resistive boron doped silicon nanocrystals embedded in SiO{sub 2} by capacitance voltage measurement on inverted metal oxide semiconductor structure

    SciTech Connect (OSTI)

    Zhang, Tian Puthen-Veettil, Binesh; Wu, Lingfeng; Jia, Xuguang; Lin, Ziyun; Yang, Terry Chien-Jen; Conibeer, Gavin; Perez-Wurfl, Ivan

    2015-10-21

    We investigate the Capacitance-Voltage (CV) measurement to study the electrically active boron doping in Si nanocrystals (ncSi) embedded in SiO{sub 2}. The ncSi thin films with high resistivity (200–400 Ω cm) can be measured by using an inverted metal oxide semiconductor (MOS) structure (Al/ncSi (B)/SiO{sub 2}/Si). This device structure eliminates the complications from the effects of lateral current flow and the high sheet resistance in standard lateral MOS structures. The characteristic MOS CV curves observed are consistent with the effective p-type doping. The CV modeling method is presented and used to evaluate the electrically active doping concentration. We find that the highly boron doped ncSi films have electrically active doping of 10{sup 18}–10{sup 19 }cm{sup −3} despite their high resistivity. The saturation of doping at about 1.4 × 10{sup 19 }cm{sup −3} and the low doping efficiency less than 5% are observed and discussed. The calculated effective mobility is in the order of 10{sup −3} cm{sup 2}/V s, indicating strong impurity/defect scattering effect that hinders carriers transport.

  7. Global Structure of a Three-Way Junction in a Phi29 Packaging RNA Dimer Determined Using Site-Directed Spin Labeling

    SciTech Connect (OSTI)

    Zhang, Xiaojun; Tung, Chang-Shung; Sowa, Glenna; Hatmal, Ma'mon M.; Haworth, Ian S.; Qin, Peter Z.

    2012-02-08

    The condensation of bacteriophage phi29 genomic DNA into its preformed procapsid requires the DNA packaging motor, which is the strongest known biological motor. The packaging motor is an intricate ring-shaped protein/RNA complex, and its function requires an RNA component called packaging RNA (pRNA). Current structural information on pRNA is limited, which hinders studies of motor function. Here, we used site-directed spin labeling to map the conformation of a pRNA three-way junction that bridges binding sites for the motor ATPase and the procapsid. The studies were carried out on a pRNA dimer, which is the simplest ring-shaped pRNA complex and serves as a functional intermediate during motor assembly. Using a nucleotide-independent labeling scheme, stable nitroxide radicals were attached to eight specific pRNA sites without perturbing RNA folding and dimer formation, and a total of 17 internitroxide distances spanning the three-way junction were measured using Double Electron-Electron Resonance spectroscopy. The measured distances, together with steric chemical constraints, were used to select 3662 viable three-way junction models from a pool of 65 billion. The results reveal a similar conformation among the viable models, with two of the helices (HT and HL) adopting an acute bend. This is in contrast to a recently reported pRNA tetramer crystal structure, in which HT and HL stack onto each other linearly. The studies establish a new method for mapping global structures of complex RNA molecules, and provide information on pRNA conformation that aids investigations of phi29 packaging motor and developments of pRNA-based nanomedicine and nanomaterial.

  8. Comparison between experimental and theoretical determination of the local structure of the GaAs{sub 1-y}N{sub y} dilute nitride alloy

    SciTech Connect (OSTI)

    Ciatto, Gianluca; D'Acapito, Francesco; Sanna, Simone; Fiorentini, Vincenzo; Polimeni, Antonio; Capizzi, Mario; Mobilio, Settimio; Boscherini, Federico

    2005-03-15

    We present a combined experimental and theoretical study of the local structure of the GaAs{sub 1-y}N{sub y} dilute nitride alloy. Experimental results obtained by x-ray absorption spectroscopy have been compared with first-principles density-functional supercell calculations and with the predictions of three different valence force field models. Both experiments and calculations find that inclusion of N induces static disorder in the Ga-As bond length distribution. An increase of the Ga-As bond length upon N incorporation in gallium arsenide has been observed; this is due to the competing effects of the decrease of the free lattice parameter and the tensile strain due to pseudomorphic growth. The different theoretical calculations reproduce more or less accurately this bond length expansion; we discuss the performance of the different valence force field models in predicting the measured bond lengths.

  9. Experimental phasing for structure determination using membrane...

    Office of Scientific and Technical Information (OSTI)

    ... Copyright (c) Li et al. 2015; This is an open-access article distributed under the terms ... Country of Publication: Denmark Language: English Subject: 75 CONDENSED MATTER PHYSICS, ...

  10. Crystal structure determination of Efavirenz (Journal Article...

    Office of Scientific and Technical Information (OSTI)

    Publication Date: 2015-12-23 OSTI Identifier: 22494487 Resource Type: Journal Article Resource Relation: Journal Name: AIP Conference Proceedings; Journal Volume: 1700; Journal ...

  11. Structural Determination of Marine Bacteriogenic Manganese Oxides

    Broader source: All U.S. Department of Energy (DOE) Office Webpages (Extended Search)

    oxides precipitated around a spore (cell) of the marine Mn(II)-oxidizing bac-terium, Bacillus sp., strain SG-1. This cell is about 0.5 m diameter (small axis). Bacterial...

  12. Spectrometric Determination of Molecular Structural Evolution...

    Broader source: All U.S. Department of Energy (DOE) Office Webpages (Extended Search)

    at the Solid Electrolyte Interphase in Lithium-Ion Batteries The first of its kind ... electrolyte interface layer operando for lithium-ion battery Combining of in-situ TEM and ...

  13. Polarity of annealing and structural analysis of the RNase H resistant alpha-5'-d(TACACA). beta-5'-r(AUGUGU) hybrid determined by high-field sup 1 H, sup 13 C, and sup 31 P NMR analysis

    SciTech Connect (OSTI)

    Gmeiner, W.H.; Rao, K.E.; Rayner, B.; Vasseur, J.J.; Morvan, F.; Imbach, J.L.; Lown, J.W. )

    1990-11-13

    The novel hybrid duplex alpha-5'-d(TACACA)-3'.beta-5'-r(AUGUGU)-3' was analyzed extensively by 1D and 2D NMR methods. Two forms of the duplex exist in about an 80:20 ratio. Analysis of the exchangeable imino protons of the major component revealed that three AU and one AT base pair are present in addition to two GC base pairs, confirming that the duplex anneals in parallel orientation. The presence of the AT base pair, which can only be accounted for by a parallel duplex, was confirmed by a selective INEPT experiment, which correlated the thymidine imino proton to its C5 carbon. The lesser antiparallel form could be detected by exchangeable and nonexchangeable proton resonances in both strands. An exchange peak was observed in the NOESY spectrum for the thymidine methyl group resonance in both the predominant and lesser conformations, indicating the lifetime of the individual structures was on the millisecond time scale. The nonexchangeable protons of the predominant duplex were assigned by standard methods. The sugar pucker of the ribonucleosides was determined to be of the S type by a pseudorotation analysis according to Altona, with the J-couplings measured from the multiplet components of the phase-sensitive COSY experiment. The NOE pattern observed for the alpha-deoxynucleosides also suggested an S-type sugar pucker. The adoption of an S-type sugar pucker for both strands indicates that, in contrast to RNA.DNA duplexes formed exclusively from beta-nucleotides, the alpha-DNA.beta-RNA duplex may form a B-type helix. The 31P resonances of the alpha and beta strands have very different chemical shifts in the hybrid duplex and the difference persists above the helix melting temperature, indicating an intrinsic difference in 31P chemical shift for nucleotides differing only in the configuration about the glycosidic bond.

  14. CX-008738: Categorical Exclusion Determination

    Office of Energy Efficiency and Renewable Energy (EERE)

    Determination of Microstructure and Chemical State Changes in Ion-Irradiated Fuels and Structural Components with a High Kinetic Energy Electron Detector – Illinois Institute of Technology CX(s) Applied: B3.6 Date: 05/22/2012 Location(s): Idaho Offices(s): Idaho Operations Office

  15. Graduate Program Salary Structure

    Broader source: All U.S. Department of Energy (DOE) Office Webpages (Extended Search)

    Salary Structure Graduate Program Salary Structure Point your career towards Los Alamos Lab: work with the best minds on the planet in an inclusive environment that is rich in intellectual vitality and opportunities for growth. Contact Student Programs (505) 665-0987 Email GRA salary determination process Salaries are determined by evaluating students' current transcripts using the following criteria: Salaries for graduate students are based on completion of 12 credit hours annually for the

  16. The roles of RIIbeta linker and N-terminal cyclic nucleotide-binding domain in determining the unique structures of Type IIbeta Protein Kinase A. A small angle X-ray and neutron scattering study

    DOE Public Access Gateway for Energy & Science Beta (PAGES Beta)

    Blumenthal, Donald K.; Copps, Jeffrey; Smith-Nguyen, Eric V.; Zhang, Ping; Heller, William T.; Taylor, Susan S.

    2014-08-11

    Protein kinase A (PKA) is ubiquitously expressed and is responsible for regulating many important cellular functions in response to changes in intracellular cAMP concentrations. Moreover, the PKA holoenzyme is a tetramer (R2:C2), with a regulatory subunit homodimer (R2) that binds and inhibits two catalytic (C) subunits; binding of cAMP to the regulatory subunit homodimer causes activation of the catalytic subunits. Four different R subunit isoforms exist in mammalian cells, and these confer different structural features, subcellular localization, and biochemical properties upon the PKA holoenzymes they form. The holoenzyme containing RIIβ is structurally unique in that the type IIβ holoenzyme ismore » much more compact than the free RIIβ homodimer. We have used small angle x-ray scattering and small angle neutron scattering to study the solution structure and subunit organization of a holoenzyme containing an RIIβ C-terminal deletion mutant (RIIβ(1–280)), which is missing the C-terminal cAMP-binding domain to better understand the structural organization of the type IIβ holoenzyme and the RIIβ domains that contribute to stabilizing the holoenzyme conformation. These results demonstrate that compaction of the type IIβ holoenzyme does not require the C-terminal cAMP-binding domain but rather involves large structural rearrangements within the linker and N-terminal cyclic nucleotide-binding domain of the RIIβ homodimer. The structural rearrangements are significantly greater than seen previously with RIIα and are likely to be important in mediating short range and long range interdomain and intersubunit interactions that uniquely regulate the activity of the type IIβ isoform of PKA.« less

  17. Undergraduate Program Salary Structure

    Broader source: All U.S. Department of Energy (DOE) Office Webpages (Extended Search)

    Salary Structure Undergraduate Program Salary Structure Point your career towards Los Alamos Lab: work with the best minds on the planet in an inclusive environment that is rich in intellectual vitality and opportunities for growth. Contact Student Programs (505) 665-0964 Email Undergraduate salary determination process Salaries are evaluated from students' current transcripts based on college academic progression and hours completed in a degree program. Professional Salary Structure Years

  18. Categorical Exclusion Determinations: Maryland | Department of Energy

    Office of Energy Efficiency and Renewable Energy (EERE) Indexed Site

    Maryland Categorical Exclusion Determinations: Maryland Location Categorical Exclusion Determinations issued for actions in Maryland. DOCUMENTS AVAILABLE FOR DOWNLOAD June 12, 2016 CX-100642 Categorical Exclusion Determination Structural Support of Windows in Walls with Continuous Insulation Award Number: DE-EE0007574 CX(s) Applied: A9, B3.6 Building Technologies Office Date: 6/2/2016 Location(s): MD Office(s): Golden Field Office June 12, 2016 CX-100641 Categorical Exclusion Determination

  19. Precise determination of the deuteron spin structure at low to moderate Q2 with CLAS and extraction of the neutron contribution

    SciTech Connect (OSTI)

    Guler, N.; Fersch, R. G.; Kuhn, S. E.; Bosted, P.; Griffioen, K. A.; Keith, C.; Minehart, R.; Prok, Y.; Adhikari, K. P.; Adikaram, D.; Amaryan, M. J.; Anderson, M. D.; Anefalos Pereira, S.; Avakian, H.; Ball, J.; Battaglieri, M.; Batourine, V.; Bedlinskiy, I.; Biselli, A.; Briscoe, W. J.; Brooks, W. K.; Bltmann, S.; Burkert, V. D.; Carman, D. S.; Celentano, A.; Chandavar, S.; Charles, G.; Colaneri, L.; Cole, P. L.; Contalbrigo, M.; Crabb, D.; Crede, V.; D'Angelo, A.; Dashyan, N.; Deur, A.; Djalali, C.; Dodge, G. E.; Dupre, R.; Alaoui, A. El; El Fassi, L.; Elouadrhiri, L.; Eugenio, P.; Fedotov, G.; Fegan, S.; Filippi, A.; Fleming, J. A.; Forest, T. A.; Garillon, B.; Garon, M.; Gevorgyan, N.; Gilfoyle, G. P.; Giovanetti, K. L.; Girod, F. X.; Goetz, J. T.; Golovatch, E.; Gothe, R. W.; Guidal, M.; Guo, L.; Hafidi, K.; Hakobyan, H.; Harrison, N.; Hattawy, M.; Hicks, K.; Ho, D.; Holtrop, M.; Hughes, S. M.; Hyde, C. E.; Ireland, D. G.; Ishkhanov, B. S.; Isupov, E. L.; Jo, H. S.; Joo, K.; Joosten, S.; Keller, D.; Khandaker, M.; Kim, A.; Kim, W.; Klein, A.; Klein, F. J.; Kubarovsky, V.; Kuleshov, S. V.; Livingston, K.; Lu, H. Y.; Mayer, M.; MacGregor, I. J. D.; McKinnon, B.; Mirazita, M.; Mokeev, V.; Montgomery, R. A.; Movsisyan, A.; Munoz Camacho, C.; Nadel-Turonski, P.; Net, L. A.; Niculescu, I.; Osipenko, M.; Ostrovidov, A. I.; Park, K.; Pasyuk, E.; Pisano, S.; Pogorelko, O.; Price, J. W.; Procureur, S.; Ripani, M.; Rizzo, A.; Rosner, G.; Rossi, P.; Roy, P.; Sabati, F.; Salgado, C.; Schott, D.; Schumacher, R. A.; Seder, E.; Simonyan, A.; Skorodumina, Iu.; Sokhan, D.; Sparveris, N.; Strakovsky, I. I.; Strauch, S.; Sytnik, V.; Tian, Ye; Tkachenko, S.; Ungaro, M.; Voutier, E.; Walford, N. K.; Wei, X.; Weinstein, L. B.; Wood, M. H.; Zachariou, N.; Zana, L.; Zhang, J.; Zhao, Z. W.; Zonta, I.

    2015-11-02

    In this study, we present the final results for the deuteron spin structure functions obtained from the full data set collected with Jefferson Lab's CLAS in 2000-2001. Polarized electrons with energies of 1.6, 2.5, 4.2 and 5.8 GeV were scattered from deuteron (15ND3) targets, dynamically polarized along the beam direction, and detected with CLAS. From the measured double spin asymmetry, the virtual photon absorption asymmetry Ad1 and the polarized structure function gd1 were extracted over a wide kinematic range (0.05 GeV2 < Q2 < 5 GeV2 and 0.9 GeV < W < 3 GeV). We use an unfolding procedure and a parametrization of the corresponding proton results to extract from these data the polarized structure functions An1 and g1n of the (bound) neutron, which are so far unknown in the resonance region, W < 2 GeV. We compare our final results, including several moments of the deuteron and neutron spin structure functions, with various theoretical models and expectations as well as parametrizations of the world data. The unprecedented precision and dense kinematic coverage of these data can aid in future extractions of polarized parton distributions, tests of perturbative QCD predictions for the quark polarization at large x, a better understanding of quark-hadron duality, and more precise values for higher-twist matrix elements in the framework of the Operator Product Expansion.

  20. CX-011578: Categorical Exclusion Determination | Department of...

    Office of Environmental Management (EM)

    CX-011578: Categorical Exclusion Determination Off-gas Treatment: Evaluation of Nano-structured Sorbents for Selective Removal of Contaminants CX(s) Applied: B3.6 Date: 11132013 ...

  1. CX-100101: Categorical Exclusion Determination | Department of...

    Office of Energy Efficiency and Renewable Energy (EERE) Indexed Site

    CX-100101: Categorical Exclusion Determination Laufer Wind Group NWTC Structure Lighting Tests; NREL Tracking No. 13-014 Award Number: DE-AC36-08GO28308 CX(s) Applied: A9, B1.31, ...

  2. STRUCtural Simulator

    Energy Science and Technology Software Center (OSTI)

    2004-07-01

    STRUC-ANL is a derivative of the FLUSTR-ANL finite element code. It contains only the structural capabilities of the original fluid-structural FLUSTR code.

  3. Structural Materials

    Broader source: All U.S. Department of Energy (DOE) Office Webpages (Extended Search)

    Structural Materials Development enables advanced technologies through the discovery, development, and demonstration of cost-effective advanced structural materials for use in ...

  4. Categorical Exclusion Determinations: Nebraska | Department of Energy

    Office of Energy Efficiency and Renewable Energy (EERE) Indexed Site

    Nebraska Categorical Exclusion Determinations: Nebraska Location Categorical Exclusion Determinations issued for actions in Nebraska. DOCUMENTS AVAILABLE FOR DOWNLOAD June 2, 2015 CX-013920: Categorical Exclusion Determination Box Butte-Chadron 115 Kilovolt Transmission Line Structure Replacement Project, Dawes County, CO CX(s) Applied: B1.3 Date: 06/02/2015 Location(s): Nebraska Offices(s): Western Area Power Administration-Rocky Mountain Region January 29, 2015 CX-013921: Categorical Exclusion

  5. Categorical Exclusion Determinations: Utah | Department of Energy

    Office of Energy Efficiency and Renewable Energy (EERE) Indexed Site

    Utah Categorical Exclusion Determinations: Utah Location Categorical Exclusion Determinations issued for actions in Utah. DOCUMENTS AVAILABLE FOR DOWNLOAD March 18, 2016 CX-100576 Categorical Exclusion Determination Structurally Controlled Geothermal Systems in the Eastern Great Basin Extensional Regime, Utah Award Number: DE-EE0006732 CX(s) Applied: A9, B3.1, B3.6 Geothermal Technologies Office Date: 03/18/2016 Location(s): UT Office(s): Golden Field Office October 23, 2015 CX-014392:

  6. Investigation of the La{sub 2}O{sub 3}–Nb{sub 2}O{sub 5}–WO{sub 3} ternary phase diagram: Isolation and crystal structure determination of the original La{sub 3}NbWO{sub 10} material

    SciTech Connect (OSTI)

    Vu, T.D.; Barre, M.; Adil, K.; Jouanneaux, A.; Suard, E.; Goutenoire, F.

    2015-09-15

    In the course of the exploration of the La{sub 2}O{sub 3}–WO{sub 3}–Nb{sub 2}O{sub 5} ternary phase diagram, a new compound with the formula La{sub 3}NbWO{sub 10} was discovered. Its structure was determined from a combination of powder X-ray and neutron diffraction data. It crystallizes in the tetragonal space group P4{sub 2}/nmc (no. 137) with the lattice parameters: a=10.0807(1) Å; c=12.5540(1) Å. The structure is built up from infinite ribbons of octahedra (W/Nb)O{sub 5} which are perpendicular to each other, lanthanum ions being distributed around these ribbons. The electrical properties of this compound were investigated on sintered pellets by means of complex impedance spectroscopy. - Graphical abstract: Projection along the c-axis of cationic and anionic positions of a La{sub 3}NbWO{sub 10} unit cell. - Highlights: • The structure of La{sub 3}NbWO{sub 10} was resolved from the XRD and ND data. • The structure was described in many ways. • The ionic conduction property was studied.

  7. Means of determining extrusion temperatures

    DOE Patents [OSTI]

    McDonald, Robert E.; Canonico, Domenic A.

    1977-01-01

    In an extrusion process comprising the steps of fabricating a metal billet, heating said billet for a predetermined time and at a selected temperature to increase its plasticity and then forcing said heated billet through a small orifice to produce a desired extruded object, the improvement comprising the steps of randomly inserting a plurality of small metallic thermal tabs at different cross sectional depths in said billet as a part of said fabricating step, and examining said extruded object at each thermal tab location for determining the crystal structure at each extruded thermal tab thus revealing the maximum temperature reached during extrusion in each respective tab location section of the extruded object, whereby the thermal profile of said extruded object during extrusion may be determined.

  8. Structural Genomics of Protein Phosphatases

    SciTech Connect (OSTI)

    Almo,S.; Bonanno, J.; Sauder, J.; Emtage, S.; Dilorenzo, T.; Malashkevich, V.; Wasserman, S.; Swaminathan, S.; Eswaramoorthy, S.; et al

    2007-01-01

    The New York SGX Research Center for Structural Genomics (NYSGXRC) of the NIGMS Protein Structure Initiative (PSI) has applied its high-throughput X-ray crystallographic structure determination platform to systematic studies of all human protein phosphatases and protein phosphatases from biomedically-relevant pathogens. To date, the NYSGXRC has determined structures of 21 distinct protein phosphatases: 14 from human, 2 from mouse, 2 from the pathogen Toxoplasma gondii, 1 from Trypanosoma brucei, the parasite responsible for African sleeping sickness, and 2 from the principal mosquito vector of malaria in Africa, Anopheles gambiae. These structures provide insights into both normal and pathophysiologic processes, including transcriptional regulation, regulation of major signaling pathways, neural development, and type 1 diabetes. In conjunction with the contributions of other international structural genomics consortia, these efforts promise to provide an unprecedented database and materials repository for structure-guided experimental and computational discovery of inhibitors for all classes of protein phosphatases.

  9. Robust, High-Throughput Analysis of Protein Structures

    Broader source: All U.S. Department of Energy (DOE) Office Webpages (Extended Search)

    Robust, High-Throughput Analysis of Protein Structures Print Scientists have developed a fast and efficient way to determine the structure of proteins, shortening a process that...

  10. Highest-Resolution Ribosome Structure

    Broader source: All U.S. Department of Energy (DOE) Office Webpages (Extended Search)

    factors. Two structures of the intact ribosome from the common bacterium Escherichia coli, determined by a Berkeley-Berlin collaboration to a resolution of 3.5 , the highest...

  11. Structural Materials

    Broader source: All U.S. Department of Energy (DOE) Office Webpages (Extended Search)

    Structural Materials Structural Materials Development enables advanced technologies through the discovery, development, and demonstration of cost-effective advanced structural materials for use in extreme environments (high-temperature, high-stress, erosive, and corrosive environments, including the performance of materials in contact with molten slags and salts). Research includes materials design and discovery, materials processing and manufacturing, and service-life prediction of materials

  12. Rapid global structure determination of large RNA and RNA complexes...

    Office of Scientific and Technical Information (OSTI)

    Resource Relation: Journal Name: Methods; Journal Volume: 52; Journal Issue: 2 Publisher: Elsevier Research Org: Advanced Photon Source (APS), Argonne National Laboratory (ANL), ...

  13. Continuous mutual improvement of macromolecular structure models...

    Office of Scientific and Technical Information (OSTI)

    ... Country of Publication: United States Language: English Subject: 59 BASIC BIOLOGICAL SCIENCES; 96 KNOWLEDGE MANAGEMENT AND PRESERVATION structure determination; model quality; data ...

  14. Temperature determination using pyrometry

    DOE Patents [OSTI]

    Breiland, William G.; Gurary, Alexander I.; Boguslavskiy, Vadim

    2002-01-01

    A method for determining the temperature of a surface upon which a coating is grown using optical pyrometry by correcting Kirchhoff's law for errors in the emissivity or reflectance measurements associated with the growth of the coating and subsequent changes in the surface thermal emission and heat transfer characteristics. By a calibration process that can be carried out in situ in the chamber where the coating process occurs, an error calibration parameter can be determined that allows more precise determination of the temperature of the surface using optical pyrometry systems. The calibration process needs only to be carried out when the physical characteristics of the coating chamber change.

  15. NEPA Determination Complete

    Broader source: Energy.gov [DOE]

    DOE has determined that this proposed project is a major Federal action that may significantly affect the quality of the human environment. To comply with the National Environmental Policy Act ...

  16. Solids mass flow determination

    DOE Patents [OSTI]

    Macko, Joseph E.

    1981-01-01

    Method and apparatus for determining the mass flow rate of solids mixed with a transport fluid to form a flowing mixture. A temperature differential is established between the solids and fluid. The temperature of the transport fluid prior to mixing, the temperature of the solids prior to mixing, and the equilibrium temperature of the mixture are monitored and correlated in a heat balance with the heat capacities of the solids and fluid to determine the solids mass flow rate.

  17. Organizational Structure | Photosynthetic Antenna Research Center

    Broader source: All U.S. Department of Energy (DOE) Office Webpages (Extended Search)

    Organizational Structure Organizational Structure

  18. Categorical Exclusion Determinations: Environmental Management...

    Office of Energy Efficiency and Renewable Energy (EERE) Indexed Site

    Consolidated Business Service Center Categorical Exclusion Determinations: Environmental Management Consolidated Business Service Center Categorical Exclusion Determinations issued ...

  19. Waste Determination Equivalency - 12172

    SciTech Connect (OSTI)

    Freeman, Rebecca D.

    2012-07-01

    The Savannah River Site (SRS) is a Department of Energy (DOE) facility encompassing approximately 800 square kilometers near Aiken, South Carolina which began operations in the 1950's with the mission to produce nuclear materials. The SRS contains fifty-one tanks (2 stabilized, 49 yet to be closed) distributed between two liquid radioactive waste storage facilities at SRS containing carbon steel underground tanks with storage capacities ranging from 2,800,000 to 4,900,000 liters. Treatment of the liquid waste from these tanks is essential both to closing older tanks and to maintaining space needed to treat the waste that is eventually vitrified or disposed of onsite. Section 3116 of the Ronald W. Reagan National Defense Authorization Act of Fiscal Year 2005 (NDAA) provides the Secretary of Energy, in consultation with the Nuclear Regulatory Commission (NRC), a methodology to determine that certain waste resulting from prior reprocessing of spent nuclear fuel are not high-level radioactive waste if it can be demonstrated that the waste meets the criteria set forth in Section 3116(a) of the NDAA. The Secretary of Energy, in consultation with the NRC, signed a determination in January 2006, pursuant to Section 3116(a) of the NDAA, for salt waste disposal at the SRS Saltstone Disposal Facility. This determination is based, in part, on the Basis for Section 3116 Determination for Salt Waste Disposal at the Savannah River Site and supporting references, a document that describes the planned methods of liquid waste treatment and the resulting waste streams. The document provides descriptions of the proposed methods for processing salt waste, dividing them into 'Interim Salt Processing' and later processing through the Salt Waste Processing Facility (SWPF). Interim Salt Processing is separated into Deliquification, Dissolution, and Adjustment (DDA) and Actinide Removal Process/Caustic Side Solvent Extraction Unit (ARP/MCU). The Waste Determination was signed by the

  20. NEPA Determination Form

    National Nuclear Security Administration (NNSA)

    LA NEPA COMPLIANCE DETERMINATION FORM PRID - 09P-0059 V2 Page 1 of 8 Project/Activity Title: TA-3 Substation Replacement Project PRID: 09P-0059 V2 Date: February 16, 2016 Purpose: The proposed demolition and replacement of the Los Alamos National Laboratory's (LANL) Technical Area (TA)-3 electrical power substation is needed to provide reliable and efficient electrical distribution systems with sufficient electrical capacity to support the national security missions. The electrical distribution

  1. Award Fee Determination Summary

    Broader source: All U.S. Department of Energy (DOE) Office Webpages (Extended Search)

    2 CH2M Hill Plateau Remediation Company Contract Number: DE-AC06-08RL14788 Final Fee Determination for Base funded Performance Measures Basis of Evaluation: Completion of Performance Measures contained in Section J, Attachment J.4, Performance Evaluation and Measurement Plan, according to the identified completion criteria. Evaluation Results: FY 2012 Base Period Fee Available Fee allocated to FY 2012* Performance Measures $10,399,033.60 Incremental Fee $4,490,000.00 Provisional Fee

  2. Award Fee Determination Summary

    Broader source: All U.S. Department of Energy (DOE) Office Webpages (Extended Search)

    1 CH2M Hill Plateau Remediation Company Contract Number: DE-AC06-08RL14788 Final Fee Determination for Base funded and American Recovery and Reinvestment Act (Recovery) funded Performance Measures Basis of Evaluation: Completion of Performance Measures contained in Section J, AttachmentJ.4, Performance Evaluation and Measurement Plan, according to the identified completion criteria. Evaluation Results: Fiscal Year 2011 (Oct 1, 2010 - Sept 30, 2011) Base Funded Fee Recovery Funded Fee Available

  3. Interim Action Determination

    Office of Energy Efficiency and Renewable Energy (EERE) Indexed Site

    Interim Action Determination Processing of Plutonium Materials from the DOE Standard 3013 Surveillance Program in H-Canyon at the Savannah River Site The Department of Energy (DOE) is preparing the Surplus Plutonium Disposition Supplemental Environmental Impact Statement (SPD SEIS, DOE/EIS-0283-S2). DOE is evaluating alternatives for disposition of non-pit plutonium that is surplus to the national security needs of the United States. Although the Deputy Secretary of Energy approved Critical

  4. Nanocrystal structures

    DOE Patents [OSTI]

    Eisler, Hans J.; Sundar, Vikram C.; Walsh, Michael E.; Klimov, Victor I.; Bawendi, Moungi G.; Smith, Henry I.

    2008-12-30

    A structure including a grating and a semiconductor nanocrystal layer on the grating, can be a laser. The semiconductor nanocrystal layer can include a plurality of semiconductor nanocrystals including a Group II-VI compound, the nanocrystals being distributed in a metal oxide matrix. The grating can have a periodicity from 200 nm to 500 nm.

  5. Nanocrystal structures

    DOE Patents [OSTI]

    Eisler, Hans J.; Sundar, Vikram C.; Walsh, Michael E.; Klimov, Victor I.; Bawendi, Moungi G.; Smith, Henry I.

    2006-12-19

    A structure including a grating and a semiconductor nanocrystal layer on the grating, can be a laser. The semiconductor nanocrystal layer can include a plurality of semiconductor nanocrystals including a Group II–VI compound, the nanocrystals being distributed in a metal oxide matrix. The grating can have a periodicity from 200 nm to 500 nm.

  6. Nanocrystal structures

    DOE Patents [OSTI]

    Eisler, Hans J.; Sundar, Vikram C.; Walsh, Michael E.; Klimov, Victor I.; Bawendi, Moungi G.; Smith, Henry I.

    2006-12-19

    A structure including a grating and a semiconductor nanocrystal layer on the grating, can be a laser. The semiconductor nanocrystal layer can include a plurality of semiconductor nanocrystals including a Group IIVI compound, the nanocrystals being distributed in a metal oxide matrix. The grating can have a periodicity from 200 nm to 500 nm.

  7. Crystal structure refinement with SHELXL

    SciTech Connect (OSTI)

    Sheldrick, George M., E-mail: gsheldr@shelx.uni-ac.gwdg.de [Department of Structural Chemistry, Georg-August Universitt Gttingen, Tammannstrae 4, Gttingen 37077 (Germany)

    2015-01-01

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

  8. Arizona RECORD OF CATEGORICAL EXCLUSION DETERMINATION

    Office of Energy Efficiency and Renewable Energy (EERE) Indexed Site

    a double circuit upgrade and structure replacement along the existing Casa Grande-Empire 11~-kV transmission line, Pinal County, Arizona RECORD OF CATEGORICAL EXCLUSION DETERMINATION A. Proposed Action: Western proposes to replace structures and upgrade to a double circuit 230-kV transmission line on its Casa Grande-Empire115-kV transmission line, from Thornton Road to its Empire Substation, within Western's existing right-of-way. This will include the rebuild of 13.2 miles of transmission line,

  9. Terminal structure

    DOE Patents [OSTI]

    Schmidt, Frank; Allais, Arnaud; Mirebeau, Pierre; Ganhungu, Francois; Lallouet, Nicolas

    2009-10-20

    A terminal structure (2) for a superconducting cable (1) is described. It consists of a conductor (2a) and an insulator (2b) that surrounds the conductor (2a), wherein the superconducting cable (1) has a core with a superconducting conductor (5) and a layer of insulation that surrounds the conductor (5), and wherein the core is arranged in such a way that it can move longitudinally in a cryostat. The conductor (2a) of the terminal structure (2) is electrically connected with the superconducting conductor (5) or with a normal conductor (6) that is connected with the superconducting conductor (5) by means of a tubular part (7) made of an electrically conductive material, wherein the superconducting conductor (5) or the normal conductor (6) can slide in the part (7) in the direction of the superconductor.

  10. Superconducting structure

    DOE Patents [OSTI]

    Kwon, Chuhee; Jia, Quanxi; Foltyn, Stephen R.

    2003-04-01

    A superconductive structure including a dielectric oxide substrate, a thin buffer layer of a superconducting material thereon; and, a layer of a rare earth-barium-copper oxide superconducting film thereon the thin layer of yttrium-barium-copper oxide, the rare earth selected from the group consisting of samarium, gadolinium, ytterbium, erbium, neodymium, dysprosium, holmium, lutetium, a combination of more than one element from the rare earth group and a combination of one or more elements from the rare earth group with yttrium, the buffer layer of superconducting material characterized as having chemical and structural compatibility with the dielectric oxide substrate and the rare earth-barium-copper oxide superconducting film is provided.

  11. Superconducting Structure

    DOE Patents [OSTI]

    Kwon, Chuhee; Jia, Quanxi; Foltyn, Stephen R.

    2005-09-13

    A superconductive structure including a dielectric oxide substrate, a thin buffer layer of a superconducting material thereon; and, a layer of a rare earth-barium-copper oxide superconducting film thereon the thin layer of yttrium-barium-copper oxide, the rare earth selected from the group consisting of samarium, gadolinium, ytterbium, erbium, neodymium, dysprosium, holmium, lutetium, a combination of more than one element from the rare earth group and a combination of one or more elements from the rare earth group with yttrium, the buffer layer of superconducting material characterized as having chemical and structural compatibility with the dielectric oxide substrate and the rare earth-barium-copper oxide superconducting film is provided.

  12. Nuclear Structure - Research - Cyclotron Institute

    Broader source: All U.S. Department of Energy (DOE) Office Webpages (Extended Search)

    Nuclear Structure depiction of giant resonance modes (ref. Xinfeng Chen, "Giant Resonance Study By 6Li Scattering" Nuclear structure studies at the Institute explore a wide range of single-particle and collective properties of the nucleus. The most extensive study in this area is centered about the determination of the nuclear compressibility with measurements of the properties of giant resonance states in a variety of nuclei. The nuclear compressibility is a quantity of great

  13. Determination of radar MTF

    SciTech Connect (OSTI)

    Chambers, D.

    1994-11-15

    The ultimate goal of the Current Meter Array (CMA) is to be able to compare the current patterns detected with the array with radar images of the water surface. The internal wave current patterns modulate the waves on the water surface giving a detectable modulation of the radar cross-section (RCS). The function relating the RCS modulations to the current patterns is the Modulation Transfer Function (MTF). By comparing radar images directly with co-located CMA measurements the MTF can be determined. In this talk radar images and CMA measurements from a recent experiment at Loch Linnhe, Scotland, will be used to make the first direct determination of MTF for an X and S band radar at low grazing angles. The technical problems associated with comparing radar images to CMA data will be explained and the solution method discussed. The results suggest the both current and strain rate contribute equally to the radar modulation for X band. For S band, the strain rate contributes more than the current. The magnitude of the MTF and the RCS modulations are consistent with previous estimates when the wind is blowing perpendicular to the radar look direction.

  14. Sphericity determination using resonant ultrasound spectroscopy

    DOE Patents [OSTI]

    Dixon, Raymond D.; Migliori, Albert; Visscher, William M.

    1994-01-01

    A method is provided for grading production quantities of spherical objects, such as roller balls for bearings. A resonant ultrasound spectrum (RUS) is generated for each spherical object and a set of degenerate sphere-resonance frequencies is identified. From the degenerate sphere-resonance frequencies and known relationships between degenerate sphere-resonance frequencies and Poisson's ratio, a Poisson's ratio can be determined, along with a "best" spherical diameter, to form spherical parameters for the sphere. From the RUS, fine-structure resonant frequency spectra are identified for each degenerate sphere-resonance frequency previously selected. From each fine-structure spectrum and associated sphere parameter values an asphericity value is determined. The asphericity value can then be compared with predetermined values to provide a measure for accepting or rejecting the sphere.

  15. Sphericity determination using resonant ultrasound spectroscopy

    DOE Patents [OSTI]

    Dixon, R.D.; Migliori, A.; Visscher, W.M.

    1994-10-18

    A method is provided for grading production quantities of spherical objects, such as roller balls for bearings. A resonant ultrasound spectrum (RUS) is generated for each spherical object and a set of degenerate sphere-resonance frequencies is identified. From the degenerate sphere-resonance frequencies and known relationships between degenerate sphere-resonance frequencies and Poisson's ratio, a Poisson's ratio can be determined, along with a 'best' spherical diameter, to form spherical parameters for the sphere. From the RUS, fine-structure resonant frequency spectra are identified for each degenerate sphere-resonance frequency previously selected. From each fine-structure spectrum and associated sphere parameter values an asphericity value is determined. The asphericity value can then be compared with predetermined values to provide a measure for accepting or rejecting the sphere. 14 figs.

  16. CX-014372: Categorical Exclusion Determination | Department of Energy

    Office of Energy Efficiency and Renewable Energy (EERE) Indexed Site

    72: Categorical Exclusion Determination CX-014372: Categorical Exclusion Determination Building and Structure Removal on Wallooskee-Youngs Confluence Restoration Property CX(s) Applied: B1.23 Date: 12/01/2015 Location(s): Oregon Offices(s): Bonneville Power Administration Bonneville Power Administration (BPA) proposes to fund the Cowlitz Indian Tribe to remove abandoned and dilapidated structures on property that is currently being restored for tidal marsh habitat as part of the

  17. Categorical Exclusion Determinations: B1.9 | Department of Energy

    Office of Energy Efficiency and Renewable Energy (EERE) Indexed Site

    9 Categorical Exclusion Determinations: B1.9 Existing Regulations B1.9: Airway safety markings and painting Placement of airway safety markings on, painting of, and repair and in-kind replacement of lighting on powerlines and antenna structures, wind turbines, and similar structures in accordance with applicable requirements (such as Federal Aviation Administration standards). Previous Regulations Categorical Exclusion Determinations dated before November 14th, 2011 were issued under previous

  18. Categorical Exclusion Determinations: B6.6 | Department of Energy

    Office of Energy Efficiency and Renewable Energy (EERE) Indexed Site

    6 Categorical Exclusion Determinations: B6.6 Existing Regulations B6.6: Modification of facilities for storing, packaging, and repacking waste Modification (excluding increases in capacity) of an existing structure used for storing, packaging, or repacking waste other than high-level radioactive waste or spent nuclear fuel, to handle the same class of waste as currently handled at that structure. DOCUMENTS AVAILABLE FOR DOWNLOAD April 16, 2014 CX-012103: Categorical Exclusion Determination

  19. Categorical Exclusion Determinations: Mississippi | Department...

    Office of Energy Efficiency and Renewable Energy (EERE) Indexed Site

    March 30, 2015 CX-013741: Categorical Exclusion Determination Statistical Analysis of ... March 30, 2015 CX-013758: Categorical Exclusion Determination Statistical Analysis of ...

  20. Categorical Exclusion Determinations | National Nuclear Security

    National Nuclear Security Administration (NNSA)

    Administration | (NNSA) Categorical Exclusion Determinations 8/25/2016, Tribal Colleges and Universities Advanced Manufacturing Initiative 6/21/2016, Outdoor Unmanned Aerial Systems (UAS) Flights and Weather Balloons Inside LANL Restricted Airspace and Use of Sealed Sources 6/8/2016, Scientific research related to the Center for Laser Experimental Astrophysics Research 5/12/2016, Demolish all structures, pavement, concrete, and utilities associated with Department of Energy operations at the

  1. Airfoil structure

    DOE Patents [OSTI]

    Frey, Gary A.; Twardochleb, Christopher Z.

    1998-01-01

    Past airfoil configurations have been used to improve aerodynamic performance and engine efficiencies. The present airfoil configuration further increases component life and reduces maintenance by reducing internal stress within the airfoil itself. The airfoil includes a chord and a span. Each of the chord and the span has a bow being summed to form a generally "C" configuration of the airfoil. The generally "C" configuration includes a compound bow in which internal stresses resulting from a thermal temperature gradient are reduced. The structural configuration reduces internal stresses resulting from thermal expansion.

  2. Airfoil structure

    DOE Patents [OSTI]

    Frey, G.A.; Twardochleb, C.Z.

    1998-01-13

    Past airfoil configurations have been used to improve aerodynamic performance and engine efficiencies. The present airfoil configuration further increases component life and reduces maintenance by reducing internal stress within the airfoil itself. The airfoil includes a chord and a span. Each of the chord and the span has a bow being summed to form a generally ``C`` configuration of the airfoil. The generally ``C`` configuration includes a compound bow in which internal stresses resulting from a thermal temperature gradient are reduced. The structural configuration reduces internal stresses resulting from thermal expansion. 6 figs.

  3. Structured Multifrontal Sparse Solver

    Energy Science and Technology Software Center (OSTI)

    2014-05-01

    StruMF is an algebraic structured preconditioner for the interative solution of large sparse linear systems. The preconditioner corresponds to a multifrontal variant of sparse LU factorization in which some dense blocks of the factors are approximated with low-rank matrices. It is algebraic in that it only requires the linear system itself, and the approximation threshold that determines the accuracy of individual low-rank approximations. Favourable rank properties are obtained using a block partitioning which is amore » refinement of the partitioning induced by nested dissection ordering.« less

  4. Armor structures

    DOE Patents [OSTI]

    Chu, Henry Shiu-Hung [Idaho Falls, ID; Lacy, Jeffrey M [Idaho Falls, ID

    2008-04-01

    An armor structure includes first and second layers individually containing a plurality of i-beams. Individual i-beams have a pair of longitudinal flanges interconnected by a longitudinal crosspiece and defining opposing longitudinal channels between the pair of flanges. The i-beams within individual of the first and second layers run parallel. The laterally outermost faces of the flanges of adjacent i-beams face one another. One of the longitudinal channels in each of the first and second layers faces one of the longitudinal channels in the other of the first and second layers. The channels of the first layer run parallel with the channels of the second layer. The flanges of the first and second layers overlap with the crosspieces of the other of the first and second layers, and portions of said flanges are received within the facing channels of the i-beams of the other of the first and second layers.

  5. Structural health monitoring of wind turbines

    SciTech Connect (OSTI)

    Simmermacher, T.; James, G.H. III.; Hurtado, J.E.

    1997-09-01

    To properly determine what is needed in a structural health monitoring system, actual operational structures need to be studied. We have found that to effectively monitor the structural condition of an operational structure four areas must be addressed: determination of damage-sensitive parameters, test planning, information condensation, and damage identification techniques. In this work, each of the four areas has been exercised on an operational structure. The structures studied were all be wind turbines of various designs. The experiments are described and lessons learned will be presented. The results of these studies include a broadening of experience in the problems of monitoring actual structures as well as developing a process for implementing such monitoring systems.

  6. Synthesis, crystal structure, resistivity, and electronic structure...

    Office of Scientific and Technical Information (OSTI)

    Synthesis, crystal structure, resistivity, and electronic structure of the U(V) quaternary ... and electronic structure of the U(V) quaternary polyselenide Ba8PdU2Se12(Se2)2 ...

  7. CX-000482: Categorical Exclusion Determination

    Broader source: Energy.gov [DOE]

    Project Number MS-09-116 - Structural Assessment of Big Hill Raw Water Intake Structure, Big Hill Brine Disposal Pump Pad and Bryan Mound Raw Water Intake StructureCX(s) Applied: B1.3Date: 12/29/2009Location(s): TexasOffice(s): Fossil Energy, Strategic Petroleum Reserve Field Office

  8. The Biological Implications of the PP2A Crystal Structure

    Broader source: All U.S. Department of Energy (DOE) Office Webpages (Extended Search)

    susceptibility to pathogen infections. To shed light on the details of how PP2A works, Cho and Xu have determined the first crystal structure of the enzyme. Their structure...

  9. Structural Health Monitoring

    Broader source: All U.S. Department of Energy (DOE) Office Webpages (Extended Search)

    Structural Health Monitoring Engineering Institute Structural Health Monitoring Structural Health Monitoring is the process of implementing a damage detection strategy for...

  10. Stormwater Control Structures

    Broader source: All U.S. Department of Energy (DOE) Office Webpages (Extended Search)

    Stormwater Control Structures Stormwater Control Structures Stormwater control structures are engineered to control run-on and runoff water from suspected contaminated sites. ...

  11. CX-013432: Categorical Exclusion Determination

    Broader source: Energy.gov [DOE]

    Process Demonstration Unit Support Structure CX(s) Applied: B1.15Date: 02/04/2015 Location(s): IdahoOffices(s): Idaho Operations Office

  12. CX-014374: Categorical Exclusion Determination

    Office of Energy Efficiency and Renewable Energy (EERE)

    Underwood Tap Structure Relocation CX(s) Applied: B4.13Date: 12/01/2015 Location(s): WashingtonOffices(s): Bonneville Power Administration

  13. CX-012822: Categorical Exclusion Determination

    Broader source: Energy.gov [DOE]

    Santiam-Toledo Structure 39/7 Replacement CX(s) Applied: B1.3Date: 41876 Location(s): OregonOffices(s): Bonneville Power Administration

  14. CX-012498: Categorical Exclusion Determination

    Broader source: Energy.gov [DOE]

    Advanced Light Extraction Structure for OLED Lighting CX(s) Applied: B3.6Date: 41852 Location(s): MarylandOffices(s): National Energy Technology Laboratory

  15. Magnetic multilayer structure

    DOE Patents [OSTI]

    Herget, Philipp; O'Sullivan, Eugene J.; Romankiw, Lubomyr T.; Wang, Naigang; Webb, Bucknell C.

    2016-07-05

    A mechanism is provided for an integrated laminated magnetic device. A substrate and a multilayer stack structure form the device. The multilayer stack structure includes alternating magnetic layers and diode structures formed on the substrate. Each magnetic layer in the multilayer stack structure is separated from another magnetic layer in the multilayer stack structure by a diode structure.

  16. CX-012200: Categorical Exclusion Determination

    Broader source: Energy.gov [DOE]

    Determination of Excess Real Property CX(s) Applied: B1.36 Date: 05/01/2014 Location(s): Colorado Offices(s): Legacy Management

  17. Categorical Exclusion Determinations: Pennsylvania | Department...

    Office of Energy Efficiency and Renewable Energy (EERE) Indexed Site

    ... August 3, 2015 CX-014051: Categorical Exclusion Determination A Scaling Study of Microbially-Enhanced Coalbed Methane (MECBM): Optimizing Nutrient Delivery for Maximized Methane ...

  18. CX-010689: Categorical Exclusion Determination

    Broader source: Energy.gov [DOE]

    Generic CX Determination for Financial Assistance Awards CX(s) Applied: Unknown Date: 07/17/2013 Location(s): Illinois Offices(s): Chicago Office

  19. Categorical Exclusion Determinations: Nationwide | Department...

    Broader source: Energy.gov (indexed) [DOE]

    ... February 18, 2016 CX-014630: Categorical Exclusion Determination Inspection and Repair of West Hackberry-Sun 42-Inch Crude Oil Pipeline CX(s) Applied: 0 Date: 02182016 ...

  20. CX-001049: Categorical Exclusion Determination

    Broader source: Energy.gov [DOE]

    Replacing 11 Wood Pole Structures on the Midway ? Grandview Transmission Line and 12 Wood Pole Structures on the Grandview ? Red Mountain Transmission LineCX(s) Applied: B1.3Date: 01/27/2010Location(s): Yakama County, WashingtonOffice(s): Bonneville Power Administration

  1. CX-001652: Categorical Exclusion Determination

    Broader source: Energy.gov [DOE]

    Structure Replacement Hayden-Gore Pass 138 Kilovolt Transmission Line (Structure 25/5) Spring 2010CX(s) Applied: B4.6Date: 04/15/2010Location(s): ColoradoOffice(s): Western Area Power Administration-Rocky Mountain Region

  2. CX-003194: Categorical Exclusion Determination

    Broader source: Energy.gov [DOE]

    Installation of a Mid-Span Interset Structure between Structures 141/1 and 141/2 on the Existing Davis Dam-Prescott 230-Kilovolt Transmission Line in Yavapai County, ArizonaCX(s) Applied: B4.13Date: 06/10/2010Location(s): Yavapai County, ArizonaOffice(s): Western Area Power Administration-Desert Southwest Region

  3. CX-000004: Categorical Exclusion Determination | Department of Energy

    Office of Energy Efficiency and Renewable Energy (EERE) Indexed Site

    04: Categorical Exclusion Determination CX-000004: Categorical Exclusion Determination Lane-Wendson #1 Structure 10/5 Access Road Improvement and Pole Replacement Project CX(s) Applied: B1.3 Date: 10/08/2009 Location(s): Lane County, Oregon Office(s): Bonneville Power Administration Bonneville Power Administration has a need to replace wood pole structure 10/5 along the Lane-Wendson #1 Transmission line. DOCUMENT(S) AVAILABLE FOR DOWNLOAD CX-000004.pdf (518.71 KB) More Documents &

  4. Categorical Exclusion Determinations: B1.8 | Department of Energy

    Office of Energy Efficiency and Renewable Energy (EERE) Indexed Site

    8 Categorical Exclusion Determinations: B1.8 Existing Regulations B1.8: Screened water intake and outflow structures Modifications to screened water intake and outflow structures such that intake velocities and volumes and water effluent quality and volumes are consistent with existing permit limits. DOCUMENTS AVAILABLE FOR DOWNLOAD January 26, 2014 CX-011847: Categorical Exclusion Determination Routine Maintenance Activities CX(s) Applied: B1.3, B1.4, B1.5, B1.6, B1.7, B1.8, B1.11, B1.13,

  5. CX-007131: Categorical Exclusion Determination | Department of Energy

    Office of Energy Efficiency and Renewable Energy (EERE) Indexed Site

    31: Categorical Exclusion Determination CX-007131: Categorical Exclusion Determination Casa Grande-Empire Double Circuit Upgrade and Structure Replacement CX(s) Applied: B1.3 Date: 03/08/2011 Location(s): Pinal County, Arizona Office(s): Western Area Power Administration-Desert Southwest Region Western proposes to replace structures and upgrade to a double circuit 230- kilovolt (kV) transmission line on its Casa Grande-Empire 115-kV transmission line, from Thornton Road to its Empire Substation,

  6. First JAM results on the determination of polarized parton distributions

    SciTech Connect (OSTI)

    Jimenez-Delgado, Pedro

    2013-04-01

    The Jefferson Lab Angular Momentum (JAM) collaboration is a new initiative aimed to the study of the angular-momentum-dependent structure of the nucleon. First results on the determination of spin-dependent parton distribution functions from world data on polarized deep-inelastic scattering will be presented and compared with previous determinations from other groups. Different aspects of global QCD analysis will be discussed, including effects due to nuclear structure, higher twist, and target-mass corrections, as well as the impact of different data selections.

  7. Categorical Exclusion Determinations: B1.15 | Department of Energy

    Office of Energy Efficiency and Renewable Energy (EERE) Indexed Site

    5 Categorical Exclusion Determinations: B1.15 Existing Regulations B1.15: Support buildings Siting, construction or modification, and operation of support buildings and support structures (including, but not limited to, trailers and prefabricated and modular buildings) within or contiguous to an already developed area (where active utilities and currently used roads are readily accessible). Covered support buildings and structures include, but are not limited to, those for office purposes;

  8. CX-005845: Categorical Exclusion Determination | Department of Energy

    Office of Energy Efficiency and Renewable Energy (EERE) Indexed Site

    845: Categorical Exclusion Determination CX-005845: Categorical Exclusion Determination Selected Wood Pole Replacement and Minor Access Road Maintenance Along the Grand Coulee-Creston Transmission Line at Miles 14, 15, 21 and 28 CX(s) Applied: B1.3 Date: 05/05/2011 Location(s): Lincoln County, Washington Office(s): Bonneville Power Administration Bonneville Power Administration (BPA) proposes to replace deteriorating wood poles and associated structural/electrical components (e.g. cross arms,

  9. CX-100576 Categorical Exclusion Determination | Department of Energy

    Office of Energy Efficiency and Renewable Energy (EERE) Indexed Site

    6 Categorical Exclusion Determination CX-100576 Categorical Exclusion Determination Structurally Controlled Geothermal Systems in the Eastern Great Basin Extensional Regime, Utah Award Number: DE-EE0006732 CX(s) Applied: A9, B3.1, B3.6 Geothermal Technologies Office Date: 03/18/2016 Location(s): UT Office(s): Golden Field Office The University of Utah (Utah) would utilize DOE and cost share funds to address the overarching theme of uncertainty quantification and reduction for geothermal

  10. Categorical Exclusion Determinations: B1.23 | Department of Energy

    Office of Energy Efficiency and Renewable Energy (EERE) Indexed Site

    3 Categorical Exclusion Determinations: B1.23 Existing Regulations B1.23: Demolition and disposal of buildings Demolition and subsequent disposal of buildings, equipment, and support structures (including, but not limited to, smoke stacks and parking lot surfaces), provided that there would be no potential for release of substances at a level, or in a form, that could pose a threat to public health or the environment. Previous Regulations Categorical Exclusion Determinations dated before

  11. Categorical Exclusion Determinations: B1.34 | Department of Energy

    Office of Energy Efficiency and Renewable Energy (EERE) Indexed Site

    4 Categorical Exclusion Determinations: B1.34 Existing Regulations B1.34: Lead-based paint containment, removal, and disposal Containment, removal, and disposal of lead-based paint in accordance with applicable requirements (such as provisions relating to the certification of removal contractors and technicians at 40 CFR part 745, "Lead-Based Paint Poisoning Prevention In Certain Residential Structures"). Previous Regulations Categorical Exclusion Determinations dated before November

  12. Categorical Exclusion Determinations: B2.1 | Department of Energy

    Office of Energy Efficiency and Renewable Energy (EERE) Indexed Site

    1 Categorical Exclusion Determinations: B2.1 Existing Regulations B2.1: Workplace enhancements Modifications within or contiguous to an existing structure, in a previously disturbed or developed area, to enhance workplace habitability (including, but not limited to, installation or improvements to lighting, radiation shielding, or heating/ventilating/air conditioning and its instrumentation, and noise reduction). Previous Regulations Categorical Exclusion Determinations dated before November

  13. Structural Code Considerations for Solar Rooftop Installations.

    SciTech Connect (OSTI)

    Dwyer, Stephen F.; Dwyer, Brian P.; Sanchez, Alfred

    2014-12-01

    Residential rooftop solar panel installations are limited in part by the high cost of structural related code requirements for field installation. Permitting solar installations is difficult because there is a belief among residential permitting authorities that typical residential rooftops may be structurally inadequate to support the additional load associated with a photovoltaic (PV) solar installation. Typical engineering methods utilized to calculate stresses on a roof structure involve simplifying assumptions that render a complex non-linear structure to a basic determinate beam. This method of analysis neglects the composite action of the entire roof structure, yielding a conservative analysis based on a rafter or top chord of a truss. Consequently, the analysis can result in an overly conservative structural analysis. A literature review was conducted to gain a better understanding of the conservative nature of the regulations and codes governing residential construction and the associated structural system calculations.

  14. Method of determining glass durability

    DOE Patents [OSTI]

    Jantzen, Carol Maryanne; Pickett, John Butler; Brown, Kevin George; Edwards, Thomas Barry

    1998-01-01

    A process for determining one or more leachate concentrations of one or more components of a glass composition in an aqueous solution of the glass composition by identifying the components of the glass composition, including associated oxides, determining a preliminary glass dissolution estimator, .DELTA.G.sub.p, based upon the free energies of hydration for the component reactant species, determining an accelerated glass dissolution function, .DELTA.G.sub.a, based upon the free energy associated with weak acid dissociation, .DELTA.G.sub.a.sup.WA, and accelerated matrix dissolution at high pH, .DELTA.G.sub.a.sup.SB associated with solution strong base formation, and determining a final hydration free energy, .DELTA.G.sub.f. This final hydration free energy is then used to determine leachate concentrations for elements of interest using a regression analysis and the formula log.sub.10 (N C.sub.i (g/L))=a.sub.i +b.sub.i .DELTA.G.sub.f. The present invention also includes a method to determine whether a particular glass to be produced will be homogeneous or phase separated. The present invention is also directed to methods of monitoring and controlling processes for making glass using these determinations to modify the feedstock materials until a desired glass durability and homogeneity is obtained.

  15. Method of determining glass durability

    DOE Patents [OSTI]

    Jantzen, C.M.; Pickett, J.B.; Brown, K.G.; Edwards, T.B.

    1998-12-08

    A process is described for determining one or more leachate concentrations of one or more components of a glass composition in an aqueous solution of the glass composition by identifying the components of the glass composition, including associated oxides, determining a preliminary glass dissolution estimator, {Delta}G{sub p}, based upon the free energies of hydration for the component reactant species, determining an accelerated glass dissolution function, {Delta}G{sub a}, based upon the free energy associated with weak acid dissociation, {Delta}G{sub a}{sup WA}, and accelerated matrix dissolution at high pH, {Delta}G{sub a}{sup SB} associated with solution strong base formation, and determining a final hydration free energy, {Delta}G{sub f}. This final hydration free energy is then used to determine leachate concentrations for elements of interest using a regression analysis and the formula log{sub 10}(N C{sub i}(g/L))=a{sub i} + b{sub i}{Delta}G{sub f}. The present invention also includes a method to determine whether a particular glass to be produced will be homogeneous or phase separated. The present invention is also directed to methods of monitoring and controlling processes for making glass using these determinations to modify the feedstock materials until a desired glass durability and homogeneity is obtained. 4 figs.

  16. Determining risks for hazardous material operations

    SciTech Connect (OSTI)

    Cournoyer, M. E.; Dare, J. H.

    2002-01-01

    Integrated Safety Management (ISM) is structured to manage and control work at the activity level. Fundamental to ISM is that all work will be performed safely while meeting the applicable institutional-, facility-, and activity-level expectations. High and medium initial risk activities require certain levels of independent peer and/or Environmental, Health & Safety subject matter expert reviews prior to authorization. A key responsibility of line management and chemical workers is to assign initial risk adequately, so that the proper reviews are obtained. Thus, the effectiveness of an ISM system is largely dependent upon the adequacy and accuracy of this initial risk determination. In the following presentation, a Risk Determination Model (RDM) is presented for physical, health and ecological hazards associated with materials. Magnitude of exposure (Le., dose or concentration), frequency, duration, and quantity are the four factors most difficult to capture in a research and development setting. They are factored into the determination, as a function of the quantity of material. Quantity and magnitude of exposure components are simplified by using boundary criteria. This RDM will promote conformity and consistency in the assignment of risk to hazardous material activities. In conclusion, the risk assessors (line manager and chemical worker) should be capable of more accurately assessing the risk of exposure to a specific chemical with regard to the employee, public, and the environment.

  17. Incommensurate Structure of Phosphorus Phase IV

    SciTech Connect (OSTI)

    Fujihisa, Hiroshi; Gotoh, Yoshito; Yamawaki, Hiroshi; Sakashita, Mami; Takeya, Satoshi; Honda, Kazumasa; Akahama, Yuichi; Kawamura, Haruki; Ohishi, Yasuo

    2007-04-27

    There are six known phases for phosphorus at room temperature under high pressure. Only the structure of phase IV, which exists from 107 GPa to 137 GPa, remains unsolved. We performed a powder x-ray diffraction experiment and a Rietveld analysis and successfully determined its structure to be an incommensurately modulated structure by only 1 site of atomic position. High-pressure phases of halogens and chalcogens have previously been shown to have a similar modulated structure; however, phosphorus phase IV is different from them and was shown to be the third case.

  18. CX-004898: Categorical Exclusion Determination

    Broader source: Energy.gov [DOE]

    Gila-Wellton-Mohawk (Structure Maintenance)CX(s) Applied: B1.3Date: 11/05/2010Location(s): Yuma County, ArizonaOffice(s): Western Area Power Administration-Desert Southwest Region

  19. CX-002644: Categorical Exclusion Determination

    Broader source: Energy.gov [DOE]

    Photoactive, Organic-Inorganic Hybrid Porous Structures for Photocatalytic Carbon Dioxide ReductionCX(s) Applied: B3.6Date: 06/04/2010Location(s): Morgantown, West VirginiaOffice(s): Fossil Energy, National Energy Technology Laboratory

  20. CX-008380: Categorical Exclusion Determination

    Broader source: Energy.gov [DOE]

    Archer to Ault 230 Kilovolt Transmission Line Structure Replacement, Weld County, Colorado CX(s) Applied: B1.3 Date: 05/09/2012 Location(s): Colorado Offices(s): Western Area Power Administration-Rocky Mountain Region

  1. CX-007141: Categorical Exclusion Determination

    Broader source: Energy.gov [DOE]

    Electrical District 4 - Electrical District 5 - Structure ReplacementCX(s) Applied: B4.6Date: 09/01/2011Location(s): Pinal County, ArizonaOffice(s): Western Area Power Administration-Desert Southwest Region

  2. CX-011653: Categorical Exclusion Determination

    Broader source: Energy.gov [DOE]

    Saguaro-Tucson 115 Kilovolt Transmission Line Structure Replacement CX(s) Applied: B1.3 Date: 12/03/2013 Location(s): Arizona Offices(s): Western Area Power Administration-Desert Southwest Region

  3. CX-007133: Categorical Exclusion Determination

    Broader source: Energy.gov [DOE]

    Casa Grande-Saguaro Structure MaintenanceCX(s) Applied: B1.3Date: 12/16/2010Location(s): Pinal County, ArizonaOffice(s): Western Area Power Administration-Desert Southwest Region

  4. CX-009286: Categorical Exclusion Determination

    Broader source: Energy.gov [DOE]

    Structural and Stratigraphic Controls on Methane Hydrate Occurrence and Distribution… CX(s) Applied: A9 Date: 09/07/2012 Location(s): Oklahoma Offices(s): National Energy Technology Laboratory

  5. CX-013615: Categorical Exclusion Determination

    Broader source: Energy.gov [DOE]

    Keeler-Forest Grove Transmission Line Structure Relocations CX(s) Applied: B4.6Date: 06/03/2015 Location(s): OregonOffices(s): Bonneville Power Administration

  6. CX-011211: Categorical Exclusion Determination

    Broader source: Energy.gov [DOE]

    Box Butte-Chadron 115-Kilovolt Transmission Line Structure Replacements CX(s) Applied: B1.3 Date: 09/26/2013 Location(s): Nebraska, Nebraska Offices(s): Western Area Power Administration-Rocky Mountain Region

  7. CX-008863: Categorical Exclusion Determination

    Broader source: Energy.gov [DOE]

    Dredging of the West Hackberry Raw Water Intake Structure CX(s) Applied: B1.3 Date: 08/14/2012 Location(s): Louisiana Offices(s): Strategic Petroleum Reserve Field Office

  8. CX-008406: Categorical Exclusion Determination

    Broader source: Energy.gov [DOE]

    Structure Replacement Flaming Gorge-Vernal No.3 138 Kilovolt Transmission Line CX(s) Applied: B4.6 Date: 03/06/2012 Location(s): Utah Offices(s): Western Area Power Administration-Rocky Mountain Region

  9. CX-008400: Categorical Exclusion Determination

    Broader source: Energy.gov [DOE]

    Estes Park to Mary's Lake West 115 Kilovolt Transmission Line Structure Replacement CX(s) Applied: B1.3 Date: 05/02/2012 Location(s): Colorado Offices(s): Western Area Power Administration-Rocky Mountain Region

  10. CX-011557: Categorical Exclusion Determination

    Broader source: Energy.gov [DOE]

    Validation Corrosion of Structural Materials for Advanced Supercritical Carbon-Dioxide Brayton Cycle CX(s) Applied: B3.6 Date: 11/21/2013 Location(s): Wisconsin Offices(s): Idaho Operations Office

  11. CX-007511: Categorical Exclusion Determination

    Broader source: Energy.gov [DOE]

    Record of Categorical Exclusion for Repair Erosion Problems at Big Hill Raw Water Intake Structure CX(s) Applied: B1.3 Date: 12/05/2011 Location(s): Texas Offices(s): Strategic Petroleum Reserve Field Office

  12. CX-005581: Categorical Exclusion Determination

    Broader source: Energy.gov [DOE]

    Quark Gluon Structure of Hadrons in Quantum ChromodynamicsCX(s) Applied: A9Date: 04/07/2011Location(s): IllinoisOffice(s): Science, Chicago Office

  13. CX-014149: Categorical Exclusion Determination

    Broader source: Energy.gov [DOE]

    Snohomish-Beverly Park #3 and #4 Line Structure Replacements CX(s) Applied: B1.3Date: 41865 Location(s): WashingtonOffices(s): Bonneville Power Administration

  14. CX-014324: Categorical Exclusion Determination

    Broader source: Energy.gov [DOE]

    Dome Tap-Wellton Mohawk Ligurta - Replace Structure CX(s) Applied: B1.3Date: 07/01/2015 Location(s): ArizonaOffices(s): Western Area Power Administration-Desert Southwest Region

  15. CX-008679: Categorical Exclusion Determination

    Broader source: Energy.gov [DOE]

    Olympia-Grand Coulee Structure 85/5 Relocation Project CX(s) Applied: B1.3 Date: 07/19/2012 Location(s): Washington Offices(s): Bonneville Power Administration

  16. CX-013633: Categorical Exclusion Determination

    Broader source: Energy.gov [DOE]

    Access Road Improvements for Allston-Clatsop No. 1 to Structure 10/1 CX(s) Applied: B1.3Date: 04/22/2015 Location(s): OregonOffices(s): Bonneville Power Administration

  17. CX-009801: Categorical Exclusion Determination

    Broader source: Energy.gov [DOE]

    Copper Mountain to Boysen 34.5 Kilovolt Transmission Line Structure Replacement CX(s) Applied: B1.3 Date: 01/11/2013 Location(s): Wyoming Offices(s): Western Area Power Administration-Rocky Mountain Region

  18. CX-012112: Categorical Exclusion Determination

    Broader source: Energy.gov [DOE]

    Chehalis-Mayfield Number 1 Line Impairment Structure Replacements CX(s) Applied: B1.3 Date: 04/03/2014 Location(s): Washington Offices(s): Bonneville Power Administration

  19. CX-007152: Categorical Exclusion Determination

    Office of Energy Efficiency and Renewable Energy (EERE)

    Gila-Senator Wash Structure & Access Road MaintenanceCX(s) Applied: B1.3Date: 11/13/2009Location(s): Imperial County, CaliforniaOffice(s): Western Area Power Administration-Desert Southwest Region

  20. CX-007159: Categorical Exclusion Determination

    Broader source: Energy.gov [DOE]

    Parker-Gila Structure MaintenanceCX(s) Applied: B1.3Date: 10/07/2010Location(s): La Paz and Yuma Counties, ArizonaOffice(s): Western Area Power Administration-Desert Southwest Region

  1. CX-013357: Categorical Exclusion Determination

    Broader source: Energy.gov [DOE]

    Bouse Hills Pump Plant-Harcuvar 115 Kilovolt Inset Structure CX(s) Applied: B4.6Date: 01/09/2015 Location(s): ArizonaOffices(s): Western Area Power Administration-Desert Southwest Region

  2. CX-012734: Categorical Exclusion Determination

    Broader source: Energy.gov [DOE]

    Bouse Hills Pumping Plant to Harcuvar 115 Kilovolt Transmission Line, Inset Structure Installation CX(s) Applied: B4.6Date: 41878 Location(s): ArizonaOffices(s): Western Area Power Administration-Desert Southwest Region

  3. CX-014715: Categorical Exclusion Determination

    Broader source: Energy.gov [DOE]

    Transmission Line Segment Modification, Line 3004, Structures 39, 39A, and 40 CX(s) Applied: B4.6Date: 02/26/2016 Location(s): MissouriOffices(s): Southwestern Power Administration

  4. CX-010527: Categorical Exclusion Determination

    Office of Energy Efficiency and Renewable Energy (EERE)

    Renovations and Maintenance Activities for Buildings, Structures CX(s) Applied: B1.3 Date: 06/03/2013 Location(s): Illinois Offices(s): Ames Site Office

  5. CX-011561: Categorical Exclusion Determination

    Broader source: Energy.gov [DOE]

    Structural Health Monitoring of Nuclear Spent Fuel Storage Facilities CX(s) Applied: B3.6 Date: 11/19/2013 Location(s): South Carolina Offices(s): Idaho Operations Office

  6. CX-011588: Categorical Exclusion Determination

    Broader source: Energy.gov [DOE]

    Doubling The Life of Concrete Structures CX(s) Applied: B3.6 Date: 11/04/2013 Location(s): Idaho Offices(s): Idaho Operations Office

  7. CX-009218: Categorical Exclusion Determination

    Broader source: Energy.gov [DOE]

    Replace Sparge Piping at Bryan Mound Raw Water Intake Structure CX(s) Applied: B1.3 Date: 09/20/2012 Location(s): Texas Offices(s): Strategic Petroleum Reserve Field Office

  8. CX-011210: Categorical Exclusion Determination

    Broader source: Energy.gov [DOE]

    Bridgeport-Gering 115-Kilovolt Transmission Line Structure Replacement CX(s) Applied: B1.3 Date: 09/12/2013 Location(s): Nebraska, Nebraska Offices(s): Western Area Power Administration-Rocky Mountain Region

  9. CX-011543: Categorical Exclusion Determination

    Broader source: Energy.gov [DOE]

    Long-Term Prediction of Emissivity of Structural Material for High Temperature Reactor Systems CX(s) Applied: B3.6 Date: 12/09/2013 Location(s): Missouri Offices(s): Idaho Operations Office

  10. CX-012229: Categorical Exclusion Determination

    Broader source: Energy.gov [DOE]

    Longview-Chehalis #3 Transmission Structure Footing Repair CX(s) Applied: B1.3 Date: 06/12/2014 Location(s): Washington Offices(s): Bonneville Power Administration

  11. CX-010215: Categorical Exclusion Determination

    Broader source: Energy.gov [DOE]

    Laufer Wind Group National Wind Technology Center Structure Lighting Tests CX(s) Applied: B1.31, B5.15 Date: 05/30/2013 Location(s): Colorado Offices(s): Golden Field Office

  12. CX-008693: Categorical Exclusion Determination

    Office of Energy Efficiency and Renewable Energy (EERE)

    Wood Pole Structure Replacements on the Chehalis-Centralia No. 2 115 Kilovolt Transmission Line CX(s) Applied: B1.3 Date: 06/20/2012 Location(s): Washington Offices(s): Bonneville Power Administration

  13. CX-003402: Categorical Exclusion Determination

    Broader source: Energy.gov [DOE]

    Corrugated Membrane and Fuel Cell StructuresCX(s) Applied: B3.6Date: 08/16/2010Location(s): New Castle, DelawareOffice(s): Energy Efficiency and Renewable Energy, Golden Field Office

  14. CX-013769: Categorical Exclusion Determination

    Broader source: Energy.gov [DOE]

    Ground Wire Repair on Transmission Structures CX(s) Applied: B1.3Date: 05/04/2015 Location(s): Multiple LocationsOffices(s): Western Area Power Administration-Desert Southwest Region

  15. CX-006521: Categorical Exclusion Determination

    Broader source: Energy.gov [DOE]

    Solid Oxide Fuel Cells Cathodes: Unraveling the Relationship Between Structure and Surface ChemistryCX(s) Applied: B3.6Date: 08/23/2011Location(s): Boston, MassachusettsOffice(s): Fossil Energy, National Energy Technology Laboratory

  16. CX-012196: Categorical Exclusion Determination

    Broader source: Energy.gov [DOE]

    Structure and Debris Removal from Howes and Bird's Eye View Properties CX(s) Applied: B1.23 Date: 04/30/2014 Location(s): Montana Offices(s): Bonneville Power Administration

  17. CX-005580: Categorical Exclusion Determination

    Broader source: Energy.gov [DOE]

    Sidney to Sterling Transmission Line Structure Replacement, Logan County, ColoradoCX(s) Applied: B4.6Date: 12/22/2010Location(s): Logan County, ColoradoOffice(s): Western Area Power Administration-Rocky Mountain Region

  18. CX-010887: Categorical Exclusion Determination

    Broader source: Energy.gov [DOE]

    Archer-Sidney 115-Kilovolt Transmission Line Structure Replacement CX(s) Applied: B4.13 Date: 08/08/2013 Location(s): Nebraska Offices(s): Western Area Power Administration-Rocky Mountain Region

  19. CX-012674: Categorical Exclusion Determination

    Broader source: Energy.gov [DOE]

    Selective ligands for uranyl via combinatorial peptoid libraries: A synthetic, structural, thermodynamic and computational study – University of California Berkeley CX(s) Applied: B3.6Date: 41870 Location(s): CaliforniaOffices(s): Nuclear Energy

  20. CX-013816: Categorical Exclusion Determination

    Broader source: Energy.gov [DOE]

    Multimodal Nondestructive Dry Cask Basket Structure and Spent Fuel Evaluation- The University of Mississippi CX(s) Applied: B3.6Date: 06/18/2015 Location(s): IdahoOffices(s): Nuclear Energy

  1. CX-008334: Categorical Exclusion Determination

    Broader source: Energy.gov [DOE]

    Validation of Material Models for Automotive Carbon-Fiber Composite Structures CX(s) Applied: A9 Date: 04/05/2012 Location(s): Michigan Offices(s): National Energy Technology Laboratory

  2. CX-012639: Categorical Exclusion Determination

    Broader source: Energy.gov [DOE]

    Chehalis-Covington #1 Structure 5/4 Footing Replacement CX(s) Applied: B1.3Date: 41869 Location(s): WashingtonOffices(s): Bonneville Power Administration

  3. CX-008541: Categorical Exclusion Determination

    Broader source: Energy.gov [DOE]

    High Efficiency Structural Flowthrough Rotor With Active Flap Control CX(s) Applied: A9 Date: 06/12/2012 Location(s): California Offices(s): Golden Field Office

  4. CX-009039: Categorical Exclusion Determination

    Broader source: Energy.gov [DOE]

    SiC-SiC Composite for Fuel Structure Applications – Electric Power Research Institute CX(s) Applied: B3.6 Date: 08/09/2012 Location(s): CX: none Offices(s): Nuclear Energy

  5. CX-005130: Categorical Exclusion Determination

    Broader source: Energy.gov [DOE]

    Ringold Substation Structure Replacement ProjectCX(s) Applied: B4.6Date: 01/21/2011Location(s): Basin City, WashingtonOffice(s): Bonneville Power Administration

  6. CX-011650: Categorical Exclusion Determination

    Broader source: Energy.gov [DOE]

    Parker-Gila 161 Kilovolt Transmission Line - Structure 109-8 Relocation CX(s) Applied: B1.3 Date: 12/18/2013 Location(s): Arizona Offices(s): Western Area Power Administration-Desert Southwest Region

  7. CX-000869: Categorical Exclusion Determination

    Broader source: Energy.gov [DOE]

    Construction of Grade Control Structures in Pueblo and DP CanyonsCX(s) Applied: B6.1Date: 10/28/2009Location(s): Pueblo Canyon, New MexicoOffice(s): Los Alamos Site Office, NNSA-Headquarters

  8. CX-008681: Categorical Exclusion Determination

    Broader source: Energy.gov [DOE]

    Ostrander-Troutdale No. 1, Structure 16/1, Access Road Improvement Project CX(s) Applied: B1.3 Date: 07/18/2012 Location(s): Oregon Offices(s): Bonneville Power Administration

  9. CX-011852: Categorical Exclusion Determination

    Broader source: Energy.gov [DOE]

    Blythe-Knob 161 Kilovolt Transmission Line, Structure Maintenance Project CX(s) Applied: B1.3 Date: 01/21/2014 Location(s): California, California Offices(s): Western Area Power Administration-Desert Southwest Region

  10. CX-013814: Categorical Exclusion Determination

    Broader source: Energy.gov [DOE]

    Multiple Degradation Mechanisms in Reinforced Concrete Structures, Modeling and Risk Analysis - The University of Houston CX(s) Applied: B3.6Date: 10/14/2015 Location(s): IdahoOffices(s): Nuclear Energy