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

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At least 1,207 records · Page 67
All sourcesNASA NTRSDOE OSTI
DOE OSTI2021

Generation of the TSL for Zirconium Hydrides from Ab Initio Methods

Zirconium hydride (ZrHx) is a moderator material used in TRIGA and other reactors that may exist in multiple phases with varying stoichiometry, which include the δ phase and the ϵ phase. Current ENDF/B-VIII.0 ZrHx thermal scattering law (TSL) evaluations do not distinguish between phases. These sub-libraries were generated with the LEAPR module of NJOY using historic phonon spectra derived from a central force model and assume incoherent elastic scattering for both bound hydrogen and zirconium, which neglects the effects of crystal structures important for scattering from zirconium bound in ZrHx. In this work, the TSLs for hydrogen and zirconium bound in δ-ZrHx and ϵ-ZrH2 were generated from phonon spectra derived from modern ab initio lattice dynamics methods and ab initio molecular dynamics. Subsequently, TSLs for hydrogen and zirconium in ZrHx and ZrH2 were generated using the Full Law Analysis Scattering System Hub (FLASSH) code. The built-in generalized coherent elastic routine was used to generate the previously neglected elastic contribution from zirconium for this material. The present TSLs provide both a re-evaluation of the current ZrH sub-libraries and expansion of the set of TSLs available for the examination of neutrons in systems with zirconium hydride, permitting explicit treatment of δ and ϵ phases.

73 NUCLEAR PHYSICS AND RADIATION PHYSICS↗
DOE OSTI2019

Effects of Inflow Spatiotemporal Discretization on Wake Meandering and Turbine Structural Response using FAST.Farm

FAST.Farm is a newly developed multiphysics, midfidelity engineering tool that can be used to predict turbine power and structural loads of wind turbines in a wind farm with minimal computational expense. Previous studies have shown similarities and differences in wind turbine performance between FAST.Farm and high-fidelity large-eddy simulations (LES) using both LES precursor-generated inflow and TurbSim-generated synthetic inflow. While conservative resolutions have been used to date, no formal spatial or temporal discretization study has been performed for the FAST.Farm model wind domains. This work aims to study the effects of varying the spatial and temporal discretization of the wind domains on wake meandering (low-resolution domain) and turbine structural response (high-resolution domains) and resulting wake and load calculations. The purpose of this study is to establish convergence criteria and recommendations for discretization values in terms of rotor diameter (D, expressed in meters) that will maximize computational efficiency. To ensure a percent error of ≤ 1% in standard deviation of wake center position relative to the finest included resolution, a low-resolution time step of 0.024D s, 0.016D s, and 0.0079D s and a low-resolution spatial discretization of 0.079D m, 0.16D m, and 0.24D m is recommended for 8 m/s, 12 m/s, and 18 m/s mean ambient wind speed at hub height, respectively. These guidelines are likely applicable to other implementations of the dynamic wake meandering model. To ensure a percent error of ≤ 1% in standard deviation of all considered structural response outputs, a high-resolution time step that captures the highest influential excitation and natural frequencies in the system and a high-resolution spatial discretization comparable to the maximum airfoil cord length is recommended. Lastly, these guidelines are likely applicable to any aeroelastic analysis.

17 WIND ENERGY↗
DOE OSTI2015

Equilibria, dynamics, and current sheet formation in magnetically confined coronae

The dynamics of magnetic fields in closed regions of solar and stellar coronae are investigated with a reduced magnetohydrodynamic (MHD) model in the framework of the Parker scenario for coronal heating. A novel analysis of reduced MHD equilibria shows that their magnetic fields have an asymmetric structure in the axial direction with variation length scale z{sub ℓ} ∼ ℓB{sub 0}/b, where B{sub 0} is the intensity of the strong axial guide field, b that of the orthogonal magnetic field component, and ℓ the scale of b. Equilibria are then quasi-invariant along the axial direction for variation scales larger than approximatively the loop length z{sub ℓ} ≳ L{sub z}, and increasingly more asymmetric for smaller variation scales z{sub ℓ} ≲ L{sub z}. The critical length z{sub ℓ} ∼ L{sub z} corresponds to the magnetic field intensity threshold b ∼ ℓB{sub 0}/L{sub z}. Magnetic fields stressed by photospheric motions cannot develop strong axial asymmetries. Therefore, fields with intensities below such a threshold evolve quasi-statically, readjusting to a nearby equilibrium, without developing nonlinear dynamics or dissipating energy. But stronger fields cannot access their corresponding asymmetric equilibria; hence, they are out of equilibrium and develop nonlinear dynamics. The subsequent formation of current sheets and energy dissipation is necessary for the magnetic field to relax to equilibrium, since dynamically accessible equilibria have variation scales larger than the loop length z{sub ℓ} ≳ L{sub z}, with intensities smaller than the threshold b ≲ ℓB{sub 0}/L{sub z}. The dynamical implications for magnetic fields of interest to solar and stellar coronae are investigated numerically and the impact on coronal physics discussed.

79 ASTRONOMY AND ASTROPHYSICS↗
DOE OSTI2018

Improvement of the Processes of Liquid-Phase Epitaxial Growth of Nanoheteroepitaxial Structures

We have revealed the shortcomings of equipment and technological approaches in growing nanoheteroepitaxial structures with quantum dots by liquid-phase epitaxy. We have developed and fabricated a new vertical barreltype cassette for growing quantum dots and epitaxial layers of various thicknesses in one technological process. A physico-mathematical simulation has been carried out of the processes of liquid-phase epitaxial growth of quantumdimensional structures with the use of the program product SolidWorks (FlowSimulation program). Analysis has revealed the presence of negative factors influencing the growth process of the above structures. The mathematical model has been optimized, and the equipment has been modernized without additional experiments and measurements. The flow dynamics of the process gas in the reactor at various flow rates has been investigated. A method for tuning the thermal equipment has been developed. The calculated and experimental temperature distributions in the process of growing structures with high reproducibility are in good agreement, which confirms the validity of the modernization made.

77 NANOSCIENCE AND NANOTECHNOLOGY↗
DOE OSTI2014

Molecular Dynamics Study of the Proposed Proton Transport Pathways in [FeFe]-Hydrogenase

Possible proton channels in Clostridium pasteurianum [FeFe]-hydrogenase were investigated with molecular dynamics simulations. This study was undertaken to discern proposed channels, compare their properties, evaluate the functional channel, and to provide insight into the features of an active proton channel. Our simulations suggest that protons are not transported through water wires. Instead, a five-residue motif (E282, S319, E279, HOH, C299) was found to be the likely channel, consistent with experimental observations. This channel connects the surface of the enzyme and the di-thiomethylamine bridge of the catalytic H-cluster, permitting the transport of protons. The channel was found to have a persistent hydrogen bonded core (residues E279 to S319), with less persistent hydrogen bonds at the ends of the channel. The hydrogen bond occupancy in this network was found to be sensitive to the protonation state of the residues in the channel, with different protonation states enhancing or stabilizing hydrogen bonding in different regions of the network. Single site mutations to non-hydrogen bonding residues break the hydrogen bonding network at that residue, consistent with experimental observations showing catalyst inactivation. In many cases, these mutations alter the hydrogen bonding in other regions of the channel which may be equally important in catalytic failure. A correlation between the protein dynamics near the proton channel and the redox partner binding regions was also found as a function of protonation state. The likely mechanism of proton movement in [FeFe]-hydrogenases is discussed based on the structural analysis presented here. This work was funded by the DOE Office of Science Early Career Research Program through the Office of Basic Energy Sciences. Computational resources were provided at W. R. Wiley Environmental Molecular Science Laboratory (EMSL), a national scientific user facility sponsored by the Department of Energy’s Office of Biological and Environmental Research located at Pacific Northwest National Laboratory, and a portion of the research was performed using PNNL Institutional Computing at Pacific Northwest National Laboratory. Pacific Northwest National Laboratory is operated by Battelle for the U.S. Department of Energy.

biomimetics↗
DOE OSTI2019

Computational Study of Short-Pulse Laser-Induced Generation of Crystal Defects in Ni-Based Single-Phase Binary Solid–Solution Alloys

Single-phase concentrated solid–solution alloys exhibit enhanced mechanical characteristics and radiation damage resistance, making them promising candidate materials for applications involving an exposure to rapid localized energy deposition. We use large-scale atomistic modeling to investigate the mechanisms of the generation of vacancies, dislocations, stacking faults, and twin boundaries in Ni, Ni 50 Fe 50 , Ni 80 Fe 20 , and Ni 80 Cr 20 targets irradiated by short laser pulses in the regime of melting and resolidification. The decrease in the thermal conductivity and strengthening of the electron–phonon coupling due to the intrinsic chemical disorder in the solid-solution alloys are found to have important implications on localization of the energy deposition and generation of thermoelastic stresses. The interaction of the laser-induced stress waves with the melting front is found to play a key role in roughening of the crystal–liquid interface and generation of dislocations upon the solidification. A common feature revealed in the structural analysis of all irradiated targets is the presence of high vacancy concentrations exceeding the equilibrium values at the melting temperature by about an order of magnitude. On the basis of the results of molecular dynamics simulations of solidification occurring at fixed levels of undercooling, the generation of vacancies is correlated with the velocity of the solidification front, and the processes responsible for creating the strong vacancy supersaturation are revealed. The suppression of the vacancy generation in the solid–solution alloys is also revealed and related to combined effect of enhanced vacancy mobility and higher energy of the vacancy formation in the alloy systems. The analysis of the first atomic shells surrounding the vacancy sites in Ni–Fe alloys uncovers the preference for the vacancy sites to be surrounded by Fe atoms and suggests that atomic-scale chemical heterogeneities may play an important role in defining the behavior and properties of the single-phase concentrated solid-solution alloys.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Defect and structural evolution under high-energy ion irradiation informs battery materials design for extreme environments

Understanding defect evolution and structural transformations constitutes a prominent research frontier for ultimately controlling the electrochemical properties of advanced battery materials. Herein, for the first time, we utilize in situ high-energy Kr ion irradiation with transmission electron microscopy to monitor how defects and microstructures evolve in Na- and Li-layered cathodes with 3d transition metals. Our experimental and theoretical analyses reveal that Li-layered cathodes are more resistant to radiation-induced structural transformations, such as amorphization than Na-layered cathodes. The underlying mechanism is the facile formation of Li-transition metal antisite defects in Li-layered cathodes. The quantitative mathematical analysis of the dynamic bright-field imaging shows that defect clusters preferentially align along the Na/Li ion diffusion channels ( a-b planes), which is likely governed by the formation of dislocation loops. Our study provides critical insights into designing battery materials for extreme irradiation environments and understanding fundamental defect dynamics in layered oxides.

25 ENERGY STORAGE↗
DOE OSTI2021

Broadly cross-reactive human antibodies that inhibit genogroup I and II noroviruses

The rational development of norovirus vaccine candidates requires a deep understanding of the antigenic diversity and mechanisms of neutralization of the virus. Here, we isolate and characterize a panel of broadly cross-reactive naturally occurring human monoclonal IgMs, IgAs and IgGs reactive with human norovirus (HuNoV) genogroup I or II (GI or GII). We note three binding patterns and identify monoclonal antibodies (mAbs) that neutralize at least one GI or GII HuNoV strain when using a histo-blood group antigen (HBGA) blocking assay. The HBGA blocking assay and a virus neutralization assay using human intestinal enteroids reveal that the GII-specific mAb NORO-320, mediates HBGA blocking and neutralization of multiple GII genotypes. The Fab form of NORO-320 neutralizes GII.4 infection more potently than the mAb, however, does not block HBGA binding. The crystal structure of NORO-320 Fab in complex with GII.4 P-domain shows that the antibody recognizes a highly conserved region in the P-domain distant from the HBGA binding site. Dynamic light scattering analysis of GII.4 virus-like particles with mAb NORO-320 shows severe aggregation, suggesting neutralization is by steric hindrance caused by multivalent cross-linking. Aggregation was not observed with the Fab form of NORO-320, suggesting that this clone also has additional inhibitory features.

59 BASIC BIOLOGICAL SCIENCES↗
DOE OSTI2022

Disentangling multiple scattering with deep learning: application to strain mapping from electron diffraction patterns

Abstract A fast, robust pipeline for strain mapping of crystalline materials is important for many technological applications. Scanning electron nanodiffraction allows us to calculate strain maps with high accuracy and spatial resolutions, but this technique is limited when the electron beam undergoes multiple scattering. Deep-learning methods have the potential to invert these complex signals, but require a large number of training examples. We implement a Fourier space, complex-valued deep-neural network, FCU-Net, to invert highly nonlinear electron diffraction patterns into the corresponding quantitative structure factor images. FCU-Net was trained using over 200,000 unique simulated dynamical diffraction patterns from different combinations of crystal structures, orientations, thicknesses, and microscope parameters, which are augmented with experimental artifacts. We evaluated FCU-Net against simulated and experimental datasets, where it substantially outperforms conventional analysis methods. Our code, models, and training library are open-source and may be adapted to different diffraction measurement problems.

36 MATERIALS SCIENCE↗
DOE OSTI2024

Metabolic complexity drives divergence in microbial communities

Microbial communities are shaped by environmental metabolites, but the principles that govern whether different communities will converge or diverge in any given condition remain unknown, posing fundamental questions about the feasibility of microbiome engineering. Here, in this work, we studied the longitudinal assembly dynamics of a set of natural microbial communities grown in laboratory conditions of increasing metabolic complexity. We found that different microbial communities tend to become similar to each other when grown in metabolically simple conditions, but they diverge in composition as the metabolic complexity of the environment increases, a phenomenon we refer to as the divergence-complexity effect. A comparative analysis of these communities revealed that this divergence is driven by community diversity and by the assortment of specialist taxa capable of degrading complex metabolites. An ecological model of community dynamics indicates that the hierarchical structure of metabolism itself, where complex molecules are enzymatically degraded into progressively simpler ones that then participate in cross-feeding between community members, is necessary and sufficient to recapitulate our experimental observations. In addition to helping understand the role of the environment in community assembly, the divergence-complexity effect can provide insight into which environments support multiple community states, enabling the search for desired ecosystem functions towards microbiome engineering applications.

59 BASIC BIOLOGICAL SCIENCES↗
DOE OSTI2017

Asymmetric charge separation and recombination in symmetrically functionalized σ–π hybrid oligosilanes

The flexibility of σ-conjugated silanes presents new opportunities for manipulating charge generation, transport, and non-linear optical properties of materials. Recently we synthesized a series of acceptor–donor–acceptor (ADA) compounds in which a methylated oligosilane core (D) is flanked by electron-deficient cyanovinyl-substituted arenes (A). Based on a detailed characterization of the photophysics of ADA and donor–acceptor (DA) architectures using both steady state and ultrafast spectroscopic measurements we illustrate that asymmetric charge separation occurs directly following light absorption. Lippert analysis of solvatochromic emission indicates large changes in dipole moments on excitation consistent with the formation of dipolar emissive states. Time resolved absorption measurements reveal common excited-state relaxation behavior across molecular structures: spectral dynamics associated with the relaxation of nascent excited states occur on a common timescale for all structures within the same solvent environment, whereas charge recombination via excited-state decay consistently follows a common energy gap law. Ultrafast time-resolved Raman measurements reveal that reduction of the cyanovinyl moieties is instantaneous with excitation, with only minor shifts in vibrational features over the course of excited-state relaxation. We conclude that excited-state symmetry breaking that gives rise to asymmetric intramolecular charge transfer (ICT) is associated with the conformation of the central Si chain. In contrast, ultrafast solvent reorganization or solvent-controlled intramolecular dynamics only serve to stabilize nascent dipolar excited states, rather than induce charge separation from an initial quadrupolar state.

Zhou, Jiawang↗
DOE OSTI2016

Highly anisotropic electronic transport properties of monolayer and bilayer phosphorene from first principles

The intrinsic carrier transport dynamics in phosphorene is theoretically examined. Utilizing a density functional theory treatment, the low-field mobility and the saturation velocity are characterized for both electrons and holes in the monolayer and bilayer structures. The analysis clearly elucidates the crystal orientation dependence manifested through the anisotropic band structure and the carrier-phonon scattering rates. In the monolayer, the hole mobility in the armchair direction is estimated to be approximately five times larger than in the zigzag direction at room temperature (460 cm{sup 2}/V s vs. 90 cm{sup 2}/V s). The bilayer transport, on the other hand, exhibits a more modest anisotropy with substantially higher mobilities (1610 cm{sup 2}/V s and 760 cm{sup 2}/V s, respectively). The calculations on the conduction-band electrons indicate a comparable dependence while the characteristic values are generally smaller by about a factor of two. The variation in the saturation velocity is found to be less pronounced. With the anticipated superior performance and the diminished anisotropy, few-layer phosphorene offers a promising opportunity particularly in p-type applications.

71 CLASSICAL AND QUANTUM MECHANICS, GENERAL PHYSIC↗
DOE OSTI2014

The solar chromosphere observed at 1 Hz and 0.''2 resolution

We recently reported extremely rapid changes in chromospheric fine structure observed using the IBIS instrument in the red wing of Hα. Here, we examine data obtained during the same observing run (2010 August 7), of a mature active region NOAA 11094. We analyze more IBIS data including wavelength scans and data from the Solar Dynamics Observatory, all from within a 30 minute interval. Using a slab radiative transfer model, we investigate the physical nature of fibrils in terms of tube-like versus sheet-like structures. Principal Component Analysis shows that the very rapid Hα variations in the line wings depend mostly on changes of line width and line shift, but for Ca II 854.2 the variations are dominated by changes in column densities. The tube model must be rejected for a small but significant class of fibrils undergoing very rapid changes. If our wing data arise from the same structures leading to 'type II spicules', our analysis calls into question much recent work. Instead, the data do not reject the hypothesis that some fibrils are optical superpositions of plasma collected into sheets. We review how Parker's theory of tangential discontinuities naturally leads to plasma collecting into sheets, and show that the sheet picture is falsifiable. Chromospheric fine structures seem to be populated by both tubes and sheets. We assess the merits of spectral imaging versus slit spectroscopy for future studies.

79 ASTRONOMY AND ASTROPHYSICS↗
DOE OSTI2013

Dynamical complexity of the Brans-Dicke cosmology

The dynamics of the Brans-Dicke theory with a quadratic scalar field potential function and barotropic matter is investigated. The dynamical system methods are used to reveal complexity of dynamical evolution in homogeneous and isotropic cosmological models. The structure of phase space crucially depends on the parameter of the theory ω{sub BD} as well as barotropic matter index w{sub m}. In our analysis these parameters are treated as bifurcation parameters. We found sets of values of these parameters which lead to generic evolutional scenarios. We show that in isotropic and homogeneous models in the Brans-Dicke theory with a quadratic potential function the de Sitter state appears naturally. Stability conditions of this state are fully investigated. It is shown that these models can explain accelerated expansion of the Universe without the assumption of the substantial form of dark matter and dark energy. The Poincare construction of compactified phase space with a circle at infinity is used to show that phase space trajectories in a physical region can be equipped with a structure of a vector field on nontrivial topological closed space. For ω{sub BD} < −3/2 we show new types of early and late time evolution leading from the anti-de Sitter to the de Sitter state through an asymmetric bounce. In the theory without a ghost we find bouncing solutions and the coexistence of the bounces and the singularity. Following the Peixoto theorem some conclusions about structural stability are drawn.

79 ASTRONOMY AND ASTROPHYSICS↗
DOE OSTI2021

Onset of anharmonicity and thermal conductivity in SnSe

The anharmonicity in SnSe is investigated through the analysis of moments of 119Sn nuclear resonant inelastic x-ray scattering and ab initio molecular dynamics calculations. Experimental evidences show that the anharmonic behavior started around 300 K, substantially lower than the usually suggested structural transition at 800 K. Both theory and experiments reveal substantial lifetime broadening and frequency renormalization of the optical phonons. Additionally, thermal conductivities calculated from the temporal energy moment using the Einstein diffusion equation are in good agreement with previous experiments. The abrupt increase of the thermal power near 800 K is driven by an electronic factor and not by the enhanced anharmonicity due to structural change.

75 CONDENSED MATTER PHYSICS, SUPERCONDUCTIVITY AND↗
DOE OSTI2017

Thermodynamic and Kinetic Properties of Shocks in Two-Dimensional Yukawa Systems [Thermodynamic and Kinetic Properties of Shocks in 2D Yukawa Systems]

Particle-level simulations of shocked plasmas are carried out to examine kinetic properties not captured by hydrodynamic models. In particular, molecular dynamics simulations of 2D Yukawa plasmas with variable couplings and screening lengths are used to examine shock features unique to plasmas, including the presence of dispersive shock structures for weak shocks. A phase-space analysis reveals several kinetic properties, including anisotropic velocity distributions, non-Maxwellian tails, and the presence of fast particles ahead of the shock, even for moderately low Mach numbers. As a result, we also examine the thermodynamics (Rankine-Hugoniot relations) of recent experiments and find no anomalies in their equations of state.

70 PLASMA PHYSICS AND FUSION TECHNOLOGY↗
DOE OSTI2011

Atomic dynamics and interatomic interaction in quasicrystals

The previous experimental data on the partial spectra of thermal atomic vibrations in icosahedral (Al{sub 62}Cu{sub 25.5}Fe{sub 12.5}) and decagonal (Al{sub 71.3}Ni{sub 24}Fe{sub 4.7}) quasicrystals have been used to perform a comparative analysis of the atomic dynamics features and determine the role that Al, Cu, Ni, and Fe atoms play in the formation of interatomic interaction in the alloys studied. A physical model of the decagonal quasicrystal structure is proposed.

75 CONDENSED MATTER PHYSICS, SUPERCONDUCTIVITY AND↗
DOE OSTI2012

Kinetic models of current sheets with a sheared magnetic field

Thin current sheets, whose existence in the Earth's magnetotail is confirmed by numerous spacecraft measurements, are studied analytically and numerically. The thickness of such sheets is on the order of the ion Larmor radius, and the normal component of the magnetic field (B{sub z}) in the sheet is almost constant, while the tangential (B{sub x}) and shear (B{sub y}) components depend on the transverse coordinate z. The current density in the sheet also has two self-consistent components (j{sub x} and j{sub y}, respectively), and the magnetic field lines are deformed and do not lie in a single plane. To study such quasi-one-dimensional current configurations, two kinetic models are used, in particular, a numerical model based on the particle-in-cell method and an analytical model. The calculated results show that two different modes of the self-consistent shear magnetic field B{sub y} and, accordingly, two thin current sheet configurations can exist for the same input parameters. For the mode with an antisymmetric z profile of the B{sub y} component, the magnetic field lines within the sheet are twisted, whereas the profiles of the plasma density, current density component j{sub y}, and magnetic field component B{sub x} differ slightly from those in the case of a shearless magnetic field (B{sub y} = 0). For the symmetric B{sub y} mode, the magnetic field lines lie in a curved surface. In this case, the plasma density in the sheet varies slightly and the current sheet is two times thicker. Analysis of the dependence of the current sheet structure on the flow anisotropy shows that the sheet thickness decreases significantly with decreasing ratio between the thermal and drift plasma velocities, which is caused by the dynamics of quasi-adiabatic ions. It is shown that the results of the analytical and numerical models are in good agreement. The problems of application of these models to describe current sheets at the magnetopause and near magnetic reconnection regions are discussed.

70 PLASMA PHYSICS AND FUSION TECHNOLOGY↗