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Results for “structural modification”

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

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At least 1,441 records · Page 80
All sourcesNASA NTRSDOE OSTI
DOE OSTI2019

The structure of the Thermococcus gammatolerans McrB N-terminal domain reveals a new mode of substrate recognition and specificity among McrB homologs

McrBC is a two-component, modification-dependent restriction system that cleaves foreign DNA-containing methylated cytosines. Previous crystallographic studies have shown that Escherichia coli McrB uses a base-flipping mechanism to recognize these modified substrates with high affinity. The side chains stabilizing both the flipped base and the distorted duplex are poorly conserved among McrB homologs, suggesting that other mechanisms may exist for binding modified DNA. In this paper we present the structures of the Thermococcus gammatolerans McrB DNA-binding domain (TgΔ185) both alone and in complex with a methylated DNA substrate at 1.68 and 2.27 Å resolution, respectively. The structures reveal that TgΔ185 consists of a YT521-B homology (YTH) domain, which is commonly found in eukaryotic proteins that bind methylated RNA and is structurally unrelated to the E. coli McrB DNA-binding domain. Structural superposition and co-crystallization further show that TgΔ185 shares a conserved aromatic cage with other YTH domains, which forms the binding pocket for a flipped-out base. Mutational analysis of this aromatic cage supports its role in conferring specificity for the methylated adenines, whereas an extended basic surface present in TgΔ185 facilitates its preferential binding to duplex DNA rather than RNA. Together, these findings establish a new binding mode and specificity among McrB homologs and expand the biological roles of YTH domains.

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗
DOE OSTI2020

Quantitative investigation of surface structure and interatomic potential with impact-collision ion scattering spectroscopy

Helium ion beam interactions with materials have important implications for magnetic confinement fusion, material modification, and helium ion microscopy. These interactions depend on the precise physics of how helium ions channel into the materials, which can vary greatly based on the local crystalline orientation. Here, we performed a dedicated experiment to investigate helium ion channeling in a well-characterized tungsten single crystal. Time-of-flight impact-collision ion scattering spectroscopy was used to obtain multi-angle maps of the backscattering intensity for 3 keV He + → W(111). We found that the backscattering intensity profile arising from helium ion channeling could be well described by a shadow cone analysis. This analysis revealed that subsurface W atoms as deep as the ninth monolayer contributed to the backscattering intensity profile. Binary collision approximation simulations were performed with MARLOWE to model the experimental maps with sufficient accuracy to allow for quantitative comparisons using reliability factors. These quantitative comparisons were applied to investigate how the W lattice structure and He–W interatomic potential affect the multi-angle maps.

75 CONDENSED MATTER PHYSICS, SUPERCONDUCTIVITY AND↗
DOE OSTI2018

Structural basis for activation of SAGA histone acetyltransferase Gcn5 by partner subunit Ada2

The Gcn5 histone acetyltransferase (HAT) subunit of the SAGA transcriptional coactivator complex catalyzes acetylation of histone H3 and H2B N-terminal tails, posttranslational modifications associated with gene activation. Binding of the SAGA subunit partner Ada2 to Gcn5 activates Gcn5’s intrinsically weak HAT activity on histone proteins, but the mechanism for this activation by the Ada2 SANT domain has remained elusive. We have employed Fab antibody fragments as crystallization chaperones to determine crystal structures of a yeast Ada2/Gcn5 complex. Our structural and biochemical results indicate that the Ada2 SANT domain does not activate Gcn5’s activity by directly affecting histone peptide binding as previously proposed. Instead, the Ada2 SANT domain enhances Gcn5 binding of the enzymatic cosubstrate acetyl-CoA. As a result, this finding suggests a mechanism for regulating chromatin modification enzyme activity: controlling binding of the modification cosubstrate instead of the histone substrate.

59 BASIC BIOLOGICAL SCIENCES↗
NASA NTRS1980

Screen printing technology applied to silicon solar cell fabrication

The process for producing space qualified solar cells in both the conventional and wraparound configuration using screen printing techniques was investigated. Process modifications were chosen that could be easily automated or mechanized. Work was accomplished to optimize the tradeoffs associated with gridline spacing, gridline definition and junction depth. An extensive search for possible front contact metallization was completed. The back surface field structures along with the screen printed back contacts were optimized to produce open circuit voltages of at least an average of 600 millivolts. After all intended modifications on the process sequence were accomplished, the cells were exhaustively tested. Electrical tests at AMO and 28 C were made before and after boiling water immersion, thermal shock, and storage under conditions of high temperature and high humidity.

Thornhill, J. W.↗
DOE OSTI2018

Compositional dependence of disordered structures in Na½Bi½TiO3-BaTiO3 solid solutions

Highlights: • Diffuse X-ray scattering collected from 4 compositions of Na{sub ½}Bi{sub ½}TiO{sub 3}-x%BaTiO{sub 3}. • Oxygen octahedral tilts, atomic displacements and modulations existed. • All local disordered structures evolved across the morphotropic phase boundary. - Abstract: Disordered structures contribute to the relaxor ferroelectric properties of the lead-free system Na{sub ½}Bi{sub ½}TiO{sub 3}-(x)%BaTiO{sub 3}. Such structures are difficult to characterize with conventional structural analysis techniques. Here, diffuse X-ray scattering was used to analyze the disordered structures from four single-crystals of Na{sub ½}Bi{sub ½}TiO{sub 3}-(x)%BaTiO{sub 3}, with compositions of (x)% = 0%, 4%, 9% and 17%. Such a range of compositions allowed a distinction between the structures that occur across the morphotropic phase boundary, where enhanced electro-mechanical properties have been reported. Throughout the compositional range, the resulting diffuse scattering showed the modification of correlated atomic displacements, transformation of planar defects in the oxygen octahedral tilt-systems, and the presence of modulations of approximately 10 unit cells. The results reported here demonstrate an evolution of the short-range structures across the morphotropic phase boundary that may underpin the electro-mechanical properties of Na{sub ½}Bi{sub ½}TiO{sub 3}-(x)%BaTiO{sub 3}. This information will ultimately assist in tailoring disordered structures for next-generation piezoelectric materials.

75 CONDENSED MATTER PHYSICS, SUPERCONDUCTIVITY AND↗
DOE OSTI2021

DNA asymmetry promotes SUMO modification of the single-stranded DNA-binding protein RPA

Repair of DNA double-stranded breaks by homologous recombination (HR) is dependent on DNA end resection and on post-translational modification of repair factors. In budding yeast, single-stranded DNA is coated by replication protein A (RPA) following DNA end resection, and DNA–RPA complexes are then SUMO-modified by the E3 ligase Siz2 to promote repair. Here, we show using enzymatic assays that DNA duplexes containing 3' single-stranded DNA overhangs increase the rate of RPA SUMO modification by Siz2. The SAP domain of Siz2 binds DNA duplexes and makes a key contribution to this process as highlighted by models and a crystal structure of Siz2 and by assays performed using protein mutants. Enzymatic assays performed using DNA that can accommodate multiple RPA proteins suggest a model in which the SUMO-RPA signal is amplified by successive rounds of Siz2-dependent SUMO modification of RPA and dissociation of SUMO-RPA at the junction between single- and double-stranded DNA. Our results provide insights on how DNA architecture scaffolds a substrate and E3 ligase to promote SUMO modification in the context of DNA repair.

59 BASIC BIOLOGICAL SCIENCES↗
NASA NTRSDate not supplied

PROBABALISTIC RISK ANALYSIS AND THERMAL MARGIN PROCESS FOR AN INFLATABLE AEROSHELL

Atmospheric entry vehicle thermal protection systems (TPS) are margined due to the uncertainties that exist in entry aeroheating environments and the thermal response of the materials and structures. Traditional approaches typically over-margin TPS and offer very little insight into the risk of over-temperature during flight. A probabilistic margin process can be used to apply thermal margin to an aeroshell based on a rigorously calculated risk of failure. This probabilistic margin process allows engineers to make informed aeroshell design, entry-trajectory modifications, and risk trades while preventing excessive margin from being applied. This methodology can also be applied to other TPS applications, hot structures, and other engineering disciplines.

Steven A Tobin↗
NASA NTRS1986

Star counts and galactic structure

Star counts are discussed as an aid in studies of galactic structure. Iterative computations using a method-of-color-bins to match numerical models with observational data are described. The star counts provide bounds for the luminosity function and the color-magnitude diagram and allow spheroid normalization in a copycat Galaxy model which posits a galaxy with a Population I disk and a Population II spheroid. Good agreement has been obtained between star counts predicted by the model and observed distributions, including color and magnitude ranges and direction. Modifications being considered for the model include consideration of the halo, a galactic bulge and a thick disk. Several galactic structural features which have yet to be modeled and which may be tractable to the copycat model corrected with star counts are identified.

Bahcall, John N.↗
DOE OSTI2019

Calculation of narrower confidence intervals for tree mortality rates when we know nothing but the location of the death/survival events

Abstract Many ecological applications, like the study of mortality rates, require the estimation of proportions and confidence intervals for them. The traditional way of doing this applies the binomial distribution, which describes the outcome of a series of Bernoulli trials. This distribution assumes that observations are independent and the probability of success is the same for all the individual observations. Both assumptions are obviously false in many cases. I show how to apply bootstrap and the Poisson binomial distribution (a generalization of the binomial distribution) to the estimation of proportions. Any information at the individual level would result in better (narrower) confidence intervals around the estimation of proportions. As a case study, I applied this method to the calculation of mortality rates in a forest plot of tropical trees in Lambir Hills National Park, Malaysia. I calculated central estimates and 95% confidence intervals for species‐level mortality rates for 1,007 tree species. I used a very simple model of spatial dependence in survival to estimate individual‐level risk of mortality. The results obtained by accounting for heterogeneity in individual‐level risk of mortality were comparable to those obtained with the binomial distribution in terms of central estimates, but the precision increased in virtually all cases, with an average reduction in the width of the confidence interval of ~20%. Spatial information allows the estimation of individual‐level probabilities of survival, and this increases the precision in the estimates of mortality rates. The general method described here, with modifications, could be applied to reduce uncertainty in the estimation of proportions related to any spatially structured phenomenon with two possible outcomes. More sophisticated approaches can yield better estimates of individual‐level mortality and thus narrower confidence intervals.

59 BASIC BIOLOGICAL SCIENCES↗
DOE OSTI2018

X-Ray Scattering and Imaging Studies of Electrode Structure and Dynamics

We will review structures and dynamics of electrode interfaces studied in situ using x-ray scattering and imaging techniques. The examples cover single-crystal and nanocrystal structures relevant to electrocatalytic activities, anodic oxidation and corrosion, aqueous dissolution reactions, surface reconstructions, and surface modifications by under potential deposition. Here, the x-ray techniques include the widely used traditional surface x-ray scattering, such as crystal truncation rods and x-ray reflectivity, as well as recently developed resonance surface scattering, coherent surface x-ray photon correlation spectroscopy, coherent x-ray Bragg diffraction imaging, and surface ptychography. Results relevant to various electrochemical phenomena will be highlighted.

36 MATERIALS SCIENCE↗
DOE OSTI2018

Fabrication and Characterization of Poly(lactic acid) Biocomposites Reinforced by Calcium Sulfate Whisker

The biodegradable poly(lactic acid) (PLA) composites filled with calcium sulfate whisker (CSW) were fabricated via melt-blending and subsequent injection molding. Surface organification of γ-aminopropyltriethoxysilane (APTES) on CSW was applied to accelerate the wettability of PLA to CSW. The mechanical properties, morphological structures, crystallization behaviors and thermal stabilities of PLA/CSW composites were investigated in detail. Results showed that modification of APTES changed the surface morphologies and element compositions, helping to form the well bonded interfaces. By adding CSW, the elastic modulus of PLA/CSW composites presented a sustained increment, while tensile strength, elongation at break and impact toughness were increased first and then decreased. The presence of CSW impeded the melt-crystallization but accelerated the cold-crystallization process. On the whole, the actual crystallinity for the composites was suppressed except for the case with 20% CSW. The thermal stability was enhanced by CSW as expected, and all the samples showed the exact same reaction order (n = 1) according to Carrasco method. Nevertheless, the activation energies were declined, indicating CSW was in favor of thermal decomposition of PLA phases. Finally, it was interestingly found that CSW could improve the comprehensive properties of PLA without deteriorating the processibility.

36 MATERIALS SCIENCE↗
DOE OSTI2018

An exploration of pressure dynamics using differential equations defined on a fractal geometry

Pressure tests have been used to understand the behavior of naturally fractured reservoirs (NFRs) by establishing parameters such as permeability, connectivity of fractures, system compressibility, fracture network parameters, and others associated with the physical properties of the reservoir. The complex fracture network of a NFR produces anomalous fluid flow, which is shown by the pressure behavior at the well. A plausible model to explain this behavior is to assume that it arises from a fractal fracture system. However, to estimate the parameters that define this fractal fracture system, fluid flow models based on the modification of Darcy’s law are used. On the other hand, in this work, a fractal structure with known fractal dimension: Sierpinski gasket (SG) is proposed. The objective of this work is to solve numerically the diffusion equation on SG, and establish a comparison with flow models used in the oil industry to investigate the fractality assumption. This study is focused on the qualitative behavior of the solution of the diffusion equation defined on a SG supported by the Kigami’s theory of differential equations on fractals.

42 ENGINEERING↗
DOE OSTI2020

Neutron diffraction study of magnetic ordering in high pressure phases of rare earth metal holmium

The magnetic ordering in rare earth metals is well established for ambient pressure crystal structures, however, little is known about the magnetic ordering in their corresponding high-pressure crystalline modifications. Holmium (Ho) was studied in a large-volume diamond anvil cell at the Spallation Neutron Source to high-pressure up to 20 GPa and to low-temperature to 10 K. We have conducted two independent high-pressure low-temperature experiments under non-hydrostatic and quasi-hydrostatic pressure conditions respectively. The ambient pressure hexagonal close packed (hcp) phase of holmium shows two magnetic transitions below 10 GPa one to an incommensurate Antiferromagnetic (AFM) phase and another to a conical-Ferromagnetic (c-FM) phase. In contrast, alpha-Samarium-type (α-Sm) phase above 10 GPa and the double hexagonal close packed (dhcp) phase above 19 GPa show only one FM transition marked by the appearance of a magnetic peak at 3 Å and the concurrent enhancement of nuclear peaks below 30 K. Finally, these new transitions observed by neutron diffraction can be accounted by a commensurate superlattice formation along c-axis in both the α-Sm-type phase and the dhcp phase.

36 MATERIALS SCIENCE↗
DOE OSTI2018

Correlation between long range and local structural changes in Ni-rich layered materials during charge and discharge process

Ni-rich cathode materials can deliver higher energy density with a lower cost compared with other conventional layered oxide materials. However, the cycling performance of Ni-rich materials needs further improvement, and the irreversible phase transformation related to the cell failure is not fully understood yet. Although an H1-H2-H3 structural change process is revealed, a more specific explanation about the difference of these hexagonal phases is needed for deeper comprehension and further targeted modification of Ni-rich materials. In this work, the different phase transformation mechanisms of LiNi 0.6 Co 0.2 Mn 0.2 O 2 (NCM622) and LiNi 0.8 Co 0.1 Mn 0.1 O 2 (NCM811) are investigated by C X-ray diffraction (XRD) measurement, and the relationship between structural change and capacity degradation is discussed, showing that H3 phase can be harmful for cycling. In addition, Li-6 solid state nuclear magnetic resonance (ss-NMR) experiments are carried out for detecting the Li chemical environment at different state of charge, and the data can be associated with structural change obtained from in operando XRD results. From the analysis mentioned above, a new explanation of H1/H2/H3 is given, and a relationship between long range and local structural change has been put forward for the first time.

36 MATERIALS SCIENCE↗
DOE OSTI2019

Tuning Anionic Chemistry To Improve Kinetics of Mg Intercalation

Rechargeable Mg batteries (RMBs) hold great promise for high energy density in consumer electronics because of the high theoretical volumetric capacity and dendrite-free stripping/plating of Mg. Their development, however, is severely limited by the sluggish diffusion of Mg 2+ in inorganic cathodes, mainly induced by strong interaction between Mg 2+ and host anions. In this paper, for the first time, we systematically investigate how anionic chemistry (O, S, and Se) affects Mg 2+ migration in layered MX 2 (M = Ti and V; X = O, S, and Se), by combining theoretical density functional theory (DFT) calculations with electrochemical characterizations. At room temperature, TiSe 2 and VSe 2 achieve much better electrochemical performance than TiS 2 and VS 2 , due to the faster migration of Mg 2+ in selenide than in sulfide and oxide, as demonstrated by electrochemical kinetic characterizations and DFT calculations. The improved kinetics of selenide can be attributed to three criteria: (i) larger diffusion channel, (ii) weaker interaction between Mg 2+ and anion lattice, and (iii) higher electronic conductivity. Finally, the three criteria might not only be applicable to layered materials but also be generalizable to materials with other structures, like Chevrel phase, spinel, olivine, etc., which paves the way for the future design and modification of intercalation materials for RMBs.

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗
DOE OSTI2018

Adsorption of Molecular Nitrogen in Electrical Double Layers near Planar and Atomically Sharp Electrodes

Here, the adsorption of gas molecules at electrode–electrolyte interfaces is an important step in electrochemical reactions. Using molecular dynamics simulations, we investigate the adsorption of dissolved N 2 in the electrical double layers (EDLs) of an aqueous electrolyte near planar and 1 nm radius spherical carbon electrodes. The adsorption of N 2 is found to be overall enriched near neutral electrodes regardless of their surface curvature, although it can be locally enriched or depleted depending on the distance from the electrode surface. In comparison, the adsorption of N 2 in the EDL near negatively charged electrodes is found to increase under a moderate surface charge density, but decrease under a high surface charge density, especially near a planar electrode. By analyzing the potential of mean force for dissolved N 2 , the solvent-induced effects are found to play important roles in influencing the adsorption of N 2 in the EDLs. The adsorption behavior of N 2 molecules, especially their dependence on the surface charge and curvature of electrodes, is further rationalized by examining the structure of interfacial water molecules, their interference with the hydration shell of N 2 , and their modification by the electrification of electrodes.

42 ENGINEERING↗
DOE OSTI2018

Review on modeling of the anode solid electrolyte interphase (SEI) for lithium-ion batteries

A passivation layer called the solid electrolyte interphase (SEI) is formed on electrode surfaces from decomposition products of electrolytes. The SEI allows Li + transport and blocks electrons in order to prevent further electrolyte decomposition and ensure continued electrochemical reactions. The formation and growth mechanism of the nanometer thick SEI films are yet to be completely understood owing to their complex structure and lack of reliable in situ experimental techniques. Significant advances in computational methods have made it possible to predictively model the fundamentals of SEI. This review aims to give an overview of state-of-the-art modeling progress in the investigation of SEI films on the anodes, ranging from electronic structure calculations to mesoscale modeling, covering the thermodynamics and kinetics of electrolyte reduction reactions, SEI formation, modification through electrolyte design, correlation of SEI properties with battery performance, and the artificial SEI design. Multi-scale simulations have been summarized and compared with each other as well as with experiments. Computational details of the fundamental properties of SEI, such as electron tunneling, Li-ion transport, chemical/mechanical stability of the bulk SEI and electrode/(SEI/) electrolyte interfaces have been discussed. This review shows the potential of computational approaches in the deconvolution of SEI properties and design of artificial SEI. We believe that computational modeling can be integrated with experiments to complement each other and lead to a better understanding of the complex SEI for the development of a highly efficient battery in the future.

25 ENERGY STORAGE↗