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

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At least 649 records · Page 36
All sourcesNASA NTRSDOE OSTI
DOE OSTI2012

Analysis of Structural MtrC Models Based on Homology with the Crystal Structure of MtrF

The outer-membrane decahaem cytochrome MtrC is part of the transmembrane MtrCAB complex required for mineral respiration by Shewanella oneidensis. MtrC has significant sequence similarity to the paralogous decahaem cytochrome MtrF, which has been structurally solved through X-ray crystallography. This now allows for homology-based models of MtrC to be generated. The structure of these MtrC homology models contain ten bis-histidine-co-ordinated c-type haems arranged in a staggered cross through a four-domain structure. This model is consistent with current spectroscopic data and shows that the areas around haem 5 and haem 10, at the termini of an octahaem chain, are likely to have functions similar to those of the corresponding haems in MtrF. The electrostatic surfaces around haem 7, close to the β-barrels, are different in MtrF and MtrC, indicating that these haems may have different potentials and interact with substrates differently.

Edwards, Marcus↗
DOE OSTI2012

Femtosecond laser-induced modification of potassium-magnesium silicate glasses: An analysis of structural changes by near edge x-ray absorption spectroscopy

The effects of femtosecond laser pulse irradiation on the glass structure of alkaline silicate glasses were investigated by x-ray absorption near edge structure spectroscopy using the beamline of the Physikalisch-Technische Bundesanstalt at the electron synchrotron BESSY II in Berlin (Germany) by analyzing the magnesium K-edge absorption peak for different laser fluences. The application of fluences above the material modification threshold (2.1 J/cm{sup 2}) leads to a characteristic shift of {approx}1.0 eV in the K-edge revealing a reduced ({approx}3%) mean magnesium bond length to the ligated oxygen ions (Mg-O) along with a reduced average coordination number of the Mg ions.

36 MATERIALS SCIENCE↗
DOE OSTI2014

Structural FEM analysis of the strut-to-fuselage joint of a two-seat composite aircraft

An analysis of a strut-to-fuselage joint is realized in order to evaluate the zones with a high probability of failure by means of a safety factor. The whole section is analyzed using the Finite Element Method (FEM) so as to estimate static resistance behavior, therefore it is necessary a numerical mock-up of the section, the mechanical properties of the Carbon-Epoxy (C-Ep) material, and to evaluate the applied loads. Results of the analysis show that the zones with higher probability of failure are found around the wing strut and the fuselage joint, with a safety factor lower than expected in comparison with the average safety factor used on aircrafts built mostly with metals.

42 ENGINEERING↗
DOE OSTI2016

Analysis of structural correlations in a model binary 3D liquid through the eigenvalues and eigenvectors of the atomic stress tensors

It is possible to associate with every atom or molecule in a liquid its own atomic stress tensor. These atomic stress tensors can be used to describe liquids’ structures and to investigate the connection between structural and dynamic properties. In particular, atomic stresses allow to address atomic scale correlations relevant to the Green-Kubo expression for viscosity. Previously correlations between the atomic stresses of different atoms were studied using the Cartesian representation of the stress tensors or the representation based on spherical harmonics. In this paper we address structural correlations in a 3D model binary liquid using the eigenvalues and eigenvectors of the atomic stress tensors. This approach allows to interpret correlations relevant to the Green-Kubo expression for viscosity in a simple geometric way. On decrease of temperature the changes in the relevant stress correlation function between different atoms are significantly more pronounced than the changes in the pair density function. We demonstrate that this behaviour originates from the orientational correlations between the eigenvectors of the atomic stress tensors. We also found correlations between the eigenvalues of the same atomic stress tensor. For the studied system, with purely repulsive interactions between the particles, the eigenvalues of every atomic stress tensor are positive and they can be ordered: λ{sub 1} ≥ λ{sub 2} ≥ λ{sub 3} ≥ 0. We found that, for the particles of a given type, the probability distributions of the ratios (λ{sub 2}/λ{sub 1}) and (λ{sub 3}/λ{sub 2}) are essentially identical to each other in the liquids state. We also found that λ{sub 2} tends to be equal to the geometric average of λ{sub 1} and λ{sub 3}. In our view, correlations between the eigenvalues may represent “the Poisson ratio effect” at the atomic scale.

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

Structural insights into the catalytic mechanism of a sacrificial sulfur insertase of the N-type ATP pyrophosphatase family, LarE

The lar operon in Lactobacillus plantarum encodes five Lar proteins (LarA/B/C/D/E) that collaboratively synthesize and incorporate a niacin-derived Ni-containing cofactor into LarA, an Ni-dependent lactate racemase. Previous studies have established that two molecules of LarE catalyze successive thiolation reactions by donating the sulfur atom of their exclusive cysteine residues to the substrate. Here, the catalytic mechanism of this very unusual sulfur-sacrificing reaction remains elusive. In this work, we present the crystal structures of LarE in ligand-free and several ligand-bound forms, demonstrating that LarE is a member of the N-type ATP pyrophosphatase (PPase) family with a conserved N-terminal ATP PPase domain and a unique C-terminal domain harboring the putative catalytic site. Structural analysis, combined with structure-guided mutagenesis, leads us to propose a catalytic mechanism that establishes LarE as a paradigm for sulfur transfer through sacrificing its catalytic cysteine residue.

59 BASIC BIOLOGICAL SCIENCES↗
DOE OSTI2021

Thermo-Oxidation Analysis of Structural Adhesives: An Experimental Study

Abstract Cross-linked polymers play an important role in structural applications as adhesives. In this article, we performed an experimental study to understand the effects of high temperature i.e. thermo-oxidative aging on the mechanical behavior of polymers. Subsequently, the constitutive behavior, i.e. stress-strain relation of these adhesives before and after the accelerated aging tests were studied on samples aged at different temperature and different time durations at zero humidity. The aging conditions and periods selected for the tests have been specifically designed to simulate the effects of aging under the working conditions that the materials will be subjected to in their standard applications. The focus of this study is on the investigation of the effects of aging on the polymeric adhesives used in automotive applications. Consequently, four different polymeric adhesives (one silicone-based, two polyurethane-based, and one acrylic type), which are being used extensively in these applications, have been chosen. The quasi-static tensile loading was used on these four adhesives and the changes in the constitutive behavior were measured. The failure tensile tests as well as the cyclic tensile tests were performed in our lab using a Test-Resources tensile testing machine. The temperatures that were used in this work are 60, 80 and 95°C for varying aging periods of 24hrs, 240hrs, and 720hrs. Then, all the data was collected and consequently analyzed, and the resulting behavior was compared to that of the unaged material, showing varying results depending on the material, temperature, and aging period. Different behaviors have been observed after aging. The polymers’ behavior was expanding from no effect to significant damage caused by aging conditions. This work provides the core understanding required for modeling the material behavior during aging and lays down the groundwork for further data-infused model-free approaches.

Alazhary, Sharif↗
DOE OSTI2018

Importance of Neutralizing Monoclonal Antibodies Targeting Multiple Antigenic Sites on the Middle East Respiratory Syndrome Coronavirus Spike Glycoprotein To Avoid Neutralization Escape

Middle East respiratory syndrome coronavirus (MERS-CoV) causes a highly lethal pulmonary infection with ~35% mortality. The potential for a future pandemic originating from animal reservoirs or health care-associated events is a major public health concern. There are no vaccines or therapeutic agents currently available for MERS-CoV. Using a probe-based single B cell cloning strategy, we have identified and characterized multiple neutralizing monoclonal antibodies (MAbs) specifically binding to the receptor-binding domain (RBD) or S1 (non-RBD) regions from a convalescent MERS-CoV-infected patient and from immunized rhesus macaques. RBD-specific MAbs tended to have greater neutralizing potency than non-RBD S1-specific MAbs. We report six RBD-specific and five S1-specific MAbs could be sorted into four RBD and three non-RBD distinct binding patterns, based on competition assays, mapping neutralization escape variants, and structural analysis. We determined cocrystal structures for two MAbs targeting the RBD from different angles and show they can bind the RBD only in the “out” position. We then showed that selected RBD-specific, non-RBD S1-specific, and S2-specific MAbs given prophylactically prevented MERS-CoV replication in lungs and protected mice from lethal challenge. Importantly, combining RBD- and non-RBD MAbs delayed the emergence of escape mutations in a cell-based virus escape assay. These studies identify MAbs targeting different antigenic sites on S that will be useful for defining mechanisms of MERS-CoV neutralization and for developing more effective interventions to prevent or treat MERS-CoV infections.

59 BASIC BIOLOGICAL SCIENCES↗
DOE OSTI2011

Structural and Biochemical Characterization of the Human Cyclophilin Family of Peptidyl-Prolyl Isomerases

Peptidyl-prolyl isomerases catalyze the conversion between cis and trans isomers of proline. The cyclophilin family of peptidyl-prolyl isomerases is well known for being the target of the immunosuppressive drug cyclosporin, used to combat organ transplant rejection. There is great interest in both the substrate specificity of these enzymes and the design of isoform-selective ligands for them. However, the dearth of available data for individual family members inhibits attempts to design drug specificity; additionally, in order to define physiological functions for the cyclophilins, definitive isoform characterization is required. In the current study, enzymatic activity was assayed for 15 of the 17 human cyclophilin isomerase domains, and binding to the cyclosporin scaffold was tested. In order to rationalize the observed isoform diversity, the high-resolution crystallographic structures of seven cyclophilin domains were determined. These models, combined with seven previously solved cyclophilin isoforms, provide the basis for a family-wide structure:function analysis. Detailed structural analysis of the human cyclophilin isomerase explains why cyclophilin activity against short peptides is correlated with an ability to ligate cyclosporin and why certain isoforms are not competent for either activity. In addition, we find that regions of the isomerase domain outside the proline-binding surface impart isoform specificity for both in vivo substrates and drug design. We hypothesize that there is a well-defined molecular surface corresponding to the substrate-binding S2 position that is a site of diversity in the cyclophilin family. Computational simulations of substrate binding in this region support our observations. Our data indicate that unique isoform determinants exist that may be exploited for development of selective ligands and suggest that the currently available small-molecule and peptide-based ligands for this class of enzyme are insufficient for isoform specificity.

59 BASIC BIOLOGICAL SCIENCES↗
DOE OSTI2018

Video-Based Dynamic Measurement & Analysis for Structural Health Monitoring

LANS has invented and holds patents for a unique platform/suite of tools and methods for the emerging Structural Health Monitoring (SHM) marketplace which may hold value within several industry market sectors. Los Alamos is seeking a commercialization partner for this SHM technology as an OEM or field services company operating in one or more of these markets that is capable of crafting and executing a savvy go to market plan that utilizes or leverages this novel suite of Structural Health Monitoring intellectual property and know-how that LANS has available for exclusive or non-exclusive licensing.

99 GENERAL AND MISCELLANEOUS↗
DOE OSTI2019

Qualitative Analysis, Structure-Preserving Discretizations and Scalable Solvers for Multiphysics Problems. Final Technical Report

Many problems in physics, engineering, meteorology, computer science, and other fields involve a certain level of coupling between different physical quantities. With the development of advanced computational modeling, simulation, and hardware, simulations for many important multiphysics/multiscale coupling effects are now more tractable. In this project, we have developed robust, efficient, and practical numerical algorithms for such simulation software that are capable of tackling these complex mathematical models in many fundamental ways such as stability, wellposedness, and consistency. We expect that such an integrated theoretical and algorithmic framework will have a substantial impact on numerous multiscale and multiphysics modeling and simulations.

71 CLASSICAL AND QUANTUM MECHANICS, GENERAL PHYSIC↗
DOE OSTI2019

Analysis of Structural Options for Bench Measurement of AGU Segment Prototype

Refer to Tech Note TN #257 for an introduction to the mechanics and structure for the proposed prototype of a multi-segment Adaptive-Gap Undulator (AGU). Here we investigate various proposed design options for a magnet structure intended to prototype the upper and lower halves of a single segment: A) Assembly SLS-15.55-004, the historic X9 platen (0.6m long, with integral strongback) and single large centric mechanical feed-through post; B) Initial assembly SR-ID-SAGU-4300 with three pairs of feed-throughs spaced along platen length (0.7m); C) That assembly SR-ID-SAGU-4300 with increased base plate thickness. All options have “base plate” affixed to the same actuated gap-drive system with single driven axis as was on NSLS X9 MGU. As shown in Figure 1, design criteria like Gap Tolerance, Taper Error, and the critical Planarity of the pole plane within the gap are used to evaluate performance. The error in planarity to be minimized is the differential in vertical displacement (Y direction) along the Platen length (beam Z direction). Applied loads are magnetic pressure and gravity.

36 MATERIALS SCIENCE↗
DOE OSTI2022

Comparative Structural Rigidity Analysis of the NBSR DDE and the NBSR LEU Fuel Element

The National Bureau of Standards Reactor (NBSR) is a 20-MW heavy-water moderated and cooled, enriched-fuel, tank-type reactor located in the NIST Center for Neutron Research laboratory complex. NBSR is one of six U.S. high performance research reactors (USHPRR), including one critical facility, that actively collaborates with the National Nuclear Security Administration (NNSA) Material Management and Minimization (M3) Reactor Conversion Program to convert from the use of highly enriched uranium fuel to the use of low-enriched uranium (LEU, < 20 wt% U-235) fuel. On the LEU U-10Mo fuel qualification side, mini-plate and large-plate irradiations have been successfully performed, and more experiments are either ongoing or planned. As an additional experimental campaign to support licensing of the LEU fuel for the use in the NBSR, the NBSR Design Demonstration Element (DDE) will be a full-sized test element similar to the NBSR LEU fuel element and irradiated in a test reactor under conditions as prototypic of the NBSR LEU fuel element operating conditions as possible.

21 SPECIFIC NUCLEAR REACTORS AND ASSOCIATED PLANTS↗