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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 541 records · Page 30
All sourcesNASA NTRSDOE OSTI
NASA NTRS1987

Implementation of variable time step stochastic dynamics for electronically inelastic gas-surface collisions

A variable time step algorithm has been implemented for solving the stochastic equations of motion for gas-surface collisions. It has been tested for a simple model of electronically inelastic collisions with an insulator surface in which the phonon manifold acts as a heat bath and electronic states are localized. In addition to reproducing the accurate nuclear dynamics of the surface atoms, numerical calculations have shown the algorithm to yield accurate ensemble averages of physical observables such as electronic transition probabilities and total energy loss of the gas atom to the surface. This new algorithm offers a gain in efficieny of up to an order of magnitude compared to fixed time step integration.

Garrett, Bruce C.↗
NASA NTRS1987

Atomic hydrogen production rates for comet P/Halley from observations with Dynamics Explorer I

Newly analyzed observations of the Dynamics Explorer I (DE1), launched on August 3, 1981, were used to determine the hydrogen production rate for Comet Halley at heliocentric distances, r, less than about 1.5 AU from measurements of the total Lyman-alpha flux at earth due to the cometary neutral hydrogen distribution. The production rates, determined as a function of r, were found to be consistent with in situ measurements from the Giotto and Vega spacecraft. The calculated rates are also consistent with remote observations using two sounding rockets and with the Pioneer-Venus and IUE spacecraft.

Craven, J. D.↗
NASA NTRS1994

Eighteenth Space Simulation Conference: Space Mission Success Through Testing

The Institute of Environmental Sciences' Eighteenth Space Simulation Conference, 'Space Mission Success Through Testing' provided participants with a forum to acquire and exchange information on the state-of-the-art in space simulation, test technology, atomic oxygen, program/system testing, dynamics testing, contamination, and materials. The papers presented at this conference and the resulting discussions carried out the conference theme 'Space Mission Success Through Testing.'

Stecher, Joseph L., III↗
NASA NTRS1994

A thermosphere-ionosphere-mesosphere-electrodynamic general circulation model (time-GCM): Equinox solar cycle minimum simulations (30-500 km)

A new simulation model of the mesosphere, thermosphere, and ionosphere with coupled electrodynamics has been developed and used to calculate the global circulation, temperature and compositional structure between 30-500 km for equinox, solar cycle minimum, geomagnetic quiet conditions. The model incorporates all of the features of the National Center for Atmospheric Research (NCAR) thermosphere-ionosphere- electrodynamics general circulation model (TIE-GCM) but the lower boundary has been extended downward from 97 to 30 km (10 mb) and it includes the physical and chemical processes appropriate for the mesosphere and upper stratosphere. The first simulation used Rayleigh friction to represent gravity wave drag in the middle atmosphere and although it was able to close the mesospheric jets it severely damped the diurnal tide. Reduced Rayleigh friction allowed the tide to penetrate to thermospheric heights but did not close the jets. A gravity wave parameterization developed by Fritts and Lu (1993) allows both features to exist simultaneously with the structure of tides and mean flow dependent upon the strength of the gravity wave source. The model calculates a changing dynamic structure with the mean flow and diurnal tide dominant in the mesosphere, the in-situ generated semi-diurnal tide dominating the lower thermosphere and an in-situ generated diurnal tide in the upper thermosphere. The results also show considerable interaction between dynamics and composition, especially atomic oxygen between 85 and 120 km.

Roble, R. G.↗
NASA NTRS1995

Modelling of the outer heliosphere

The interaction of the outflowing solar wind with the local interstellar medium (LISM) is complicated by many factors--the solar wind itself is a highly dynamical medium, interstellar neutral atoms can interact with the heliospheric boundaries in a complex fashion and the solar wind can be decelerated via mass-loading associated with pick-up ions, for example. Anomalous and galactic cosmic rays besides being modulated by the solar wind, may react back on the heliospheric boundaries leading to possibly significant structural modifications. These and other factors suggest that the physics of the outer heliosphere is strongly influenced by the properties of the very LISM and is quite different from the physics of the inner heliosphere. In this talk, we will try to synthesize the many recent developments in modelling the outer heliosphere and boundaries, encompassing both local and global models. Special emphasis will be placed on identifying those aspects of the various models which have observational implications.

Zank, G. P.↗
NASA NTRS1998

20th Space Simulation Conference: The Changing Testing Paradigm

The Institute of Environmental Sciences' Twentieth Space Simulation Conference, "The Changing Testing Paradigm" provided participants with a forum to acquire and exchange information on the state-of-the-art in space simulation, test technology, atomic oxygen, program/system testing, dynamics testing, contamination, and materials. The papers presented at this conference and the resulting discussions carried out the conference theme "The Changing Testing Paradigm."

Stecher, Joseph L., III↗
NASA NTRS1999

20th Space Simulation Conference: The Changing Testing Paradigm

The Institute of Environmental Sciences and Technology's Twentieth Space Simulation Conference, "The Changing Testing Paradigm" provided participants with a forum to acquire and exchange information on the state-of-the-art in space simulation, test technology, atomic oxygen, program/system testing, dynamics testing, contamination, and materials. The papers presented at this conference and the resulting discussions carried out the conference theme "The Changing Testing Paradigm."

Stecher, Joseph L., III↗
NASA NTRS2000

21st Space Simulation Conference: The Future of Space Simulation Testing in the 21st Century

The Institute of Environmental Sciences and Technology's Twenty-first Space Simulation Conference, "The Future of Space Testing in the 21st Century" provided participants with a forum to acquire and exchange information on the state-of-the-art in space simulation, test technology, atomic oxygen, programs/system testing, dynamics testing, contamination, and materials. The papers presented at this conference and the resulting discussions carried out the conference theme "The Future of Space Testing in the 21st Century."

Stecher, Joseph L., III↗
NASA NTRS1999

Monte Carlo Simulation of Alloy Design Techniques: Fracture and Welding Studied Using the BFS Method for Alloys

Large-scale simulations of dynamic processes at the atomic level have developed into one of the main areas of work in computational materials science. Until recently, severe computational restrictions, as well as the lack of accurate methods for calculating the energetics, resulted in slower growth in the area than that required by current alloy design programs. The Computational Materials Group at the NASA Lewis Research Center is devoted to the development of powerful, accurate, economical tools to aid in alloy design. These include the BFS (Bozzolo, Ferrante, and Smith) method for alloys (ref. 1) and the development of dedicated software for large-scale simulations based on Monte Carlo- Metropolis numerical techniques, as well as state-of-the-art visualization methods. Our previous effort linking theoretical and computational modeling resulted in the successful prediction of the microstructure of a five-element intermetallic alloy, in excellent agreement with experimental results (refs. 2 and 3). This effort also produced a complete description of the role of alloying additions in intermetallic binary, ternary, and higher order alloys (ref. 4).

Bozzolo, Guillermo H.↗
NASA NTRS2015

Dynamics of the Vacuum and Casimir Analogs to the Hydrogen Atom

This paper will discuss the current viewpoint of the vacuum state and explore the idea of a "natural" vacuum as opposed to immutable, non-degradable vacuum. This concept will be explored for all primary quantum numbers to show consistency with observation at the level of Bohr theory. A comparison with the Casimir force per unit area will be made, and an explicit function for the spatial variation of the vacuum density around the atomic nucleus will be derived. This explicit function will be numerically modeled using the industry multi-physics tool, COMSOL(trademark), and the eigenfrequencies for the n = 1 to n = 7 states will be found and compared to expectation.

White, Harold↗
DOE OSTI2022

Effect of Grain Boundary Misorientation on Spall Strength in Ta via Shock-Free Simulations with Relatively Few Atoms

A suite of 37 molecular dynamics simulations is conducted at two system sizes to systematically characterize the role of grain boundary (GB) misorientation on spall strength in pure BCC tantalum (Ta). The systems studied consist of bicrystals with a single [110] symmetric tilt grain boundary. Two loading conditions are compared: (i) homogeneous extension under uniaxial strain simulated in this study and (ii) piston/flyer impact of sample, which induces heterogeneous deformation via shockwave propagation along the length of the sample. The piston/flyer impact is taken from the literature and run on the same set of GB misorientation angles using LAMMPS. The major finding here is that both methods result in similar spall strength predictions, but the homogeneous extension method generally requires two to three orders of magnitude fewer atoms and similar reductions in computational costs. Spall strength results systematically overpredict using this method, by about 10% for the dataset three orders of magnitude smaller than piston/flyer simulations, and 5% for the dataset two orders of magnitude smaller. Lastly, the effect of system size and pre-compression magnitude on spall strength is systematically characterized.

36 MATERIALS SCIENCE↗
DOE OSTI2021

Reproducibility of protein x-ray diffuse scattering and potential utility for modeling atomic displacement parameters

Protein structure and dynamics can be probed using x-ray crystallography. Whereas the Bragg peaks are only sensitive to the average unit-cell electron density, the signal between the Bragg peaks—diffuse scattering—is sensitive to spatial correlations in electron-density variations. Although diffuse scattering contains valuable information about protein dynamics, the diffuse signal is more difficult to isolate from the background compared to the Bragg signal, and the reproducibility of diffuse signal is not yet well understood. We present a systematic study of the reproducibility of diffuse scattering from isocyanide hydratase in three different protein forms. Both replicate diffuse datasets and datasets obtained from different mutants were similar in pairwise comparisons (Pearson correlation coefficient ≥0.8). The data were processed in a manner inspired by previously published methods using custom software with modular design, enabling us to perform an analysis of various data processing choices to determine how to obtain the highest quality data as assessed using unbiased measures of symmetry and reproducibility. The diffuse data were then used to characterize atomic mobility using a liquid-like motions (LLM) model. This characterization was able to discriminate between distinct anisotropic atomic displacement parameter (ADP) models arising from different anisotropic scaling choices that agreed comparably with the Bragg data. Our results emphasize the importance of data reproducibility as a model-free measure of diffuse data quality, illustrate the ability of LLM analysis of diffuse scattering to select among alternative ADP models, and offer insights into the design of successful diffuse scattering experiments.

59 BASIC BIOLOGICAL SCIENCES↗
DOE OSTI2020

Determination of Stress-Free Lattice Spacing (D₀) for Residual Stress Relaxation Measurement in Ni-based Superalloys by Neutron Diffraction

The residual stress and its relaxation in critical engineering components are key to structural materials reliability. The determination of residual stress in bulk engineering structures like Ni-based superalloys can be conducted by measuring the lattice strain with penetrating neutron diffraction. The state-of-the-art engineering diffraction beamline VULCAN at the Oak Ridge National Laboratory (ORNL) Spallation Neutron Source (SNS) provides the critical capability to evaluate the residual strain/stress relaxation in engineering component thanks to the high flux and event data features. By the means of residual stress/strain calculation, it is critical to accurately determine the stress-free lattice spacing d₀, which can be altered by the change of chemistry, unrelieved stress, and measurement scheme. Here we reported d₀ determination for determining residual stress relaxation and distribution in Alloy 718 superalloys after different quenching treatments. Selection of locations for d₀ measurement was discussed by considering the neutron path, attenuation and sample alignment. A dynamic d₀ that resulted from atom diffusion and chemistry change was estimated as function of time for the in-situ relaxation characterization. It demonstrated how the dynamic d₀ values may influence on the strain calculation in different thermally treated samples. The results highlight the importance of dynamic d₀ for in-situ relaxation involving chemical changes and provide guidance to the dynamic d₀ measurement and simulation.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Real-time Atomic-scale Visualization of Reversible Copper Surface Activation during the CO Oxidation Reaction

Dynamic structural and chemical information of catalyst surface during a catalytic reaction is critical for deciphering the mechanisms governing the properties of catalysts. Transition-metal based catalysts have emerged as an important alternative to noble metal catalysts, but their catalytic mechanism remains largely elusive, complicated by dynamic structure and valence evolution. Herein, by using in situ aberration-corrected environmental transmission electron microscopy, we capture, for the first time at atomic level, the dynamic evolution of Cu surface during CO oxidation reaction. We discovered that, under reaction condition, the Cu surface is activated, typically involving 2-3 atomic layers with the formation of a reversible meta-stable phase that only exists during catalytic reactions. Further, we reveal the distinctive role of CO and O2 in the surface activation, featuring CO exposure to lead to surface roughening and consequently formation of low-coordinated Cu atoms, while O2 exposure to induce quasi-crystalline CuOx phase. Corrugated by DFT calculations, we rationalize crystalline CuOx reversibly transforms into the amorphous phase, acting as an active species to facilitate the interaction of gas reactants and catalyzing CO oxidation.

Luo, Langli↗
DOE OSTI2026

iMMD

Iterative Multiscale Molecular Dynamics in OpenMM: Accelerating Conformational Sampling of Biomolecular Systems by Iterating All-Atom and Coarse-Grained Molecular Dynamics Simulations

Do, Hung Nguyen [Los Alamos National Laboratory]↗
DOE OSTI2024

Advanced Characterization of Solid-State Battery Materials Using Neutron Scattering Techniques

Advanced batteries require advanced characterization techniques, and neutron scattering is one of the most powerful experimental methods available for studying next-generation battery materials. Neutron scattering offers a non-destructive method to probe the complex structural and chemical processes occurring in batteries during operation in truly in situ/in operando measurements with a high sensitivity to battery-relevant elements such as lithium. Neutrons have energies comparable to the energies of excitations in materials and wavelengths comparable to atomic distances in the solid state, thus giving access to study structural and dynamical properties of materials on an atomic scale. In this review, a broad overview of selected neutron scattering techniques is presented to illustrate how neutron scattering can be used to gain invaluable information of solid-state battery materials, with a focus on in situ/in operando methods. These techniques span multiple decades of length and time scales to uncover the complex processes taking place fundamentally on the atomic scale and to determine how these processes impact the macroscale properties and performance of functional battery systems. This review serves the solid-state battery research community by examining how the unique capabilities of neutron scattering can be applied to answer critical and unresolved questions of materials research in this field. A thorough and broad perspective is provided with numerous practical examples showing these techniques in action for battery research.

25 ENERGY STORAGE↗
DOE OSTI2025

Electron Energy-Loss Spectroscopy and Differential Phase Contrast Imaging with Active Decision in Multimodal Electron Microscopy: Isotopic detection at the atomic scale

Isotopic engineering provides a powerful route to control phonon behavior in crystalline solids, enabling fundamental studies of lattice dynamics and heat transport at the atomic scale. Here, we directly visualize isotope-dependent phonon propagation in epitaxial Cr 2 O 3 using aberration-corrected scanning transmission electron microscopy (STEM) combined with monochromated, high-energy-resolution electron energy-loss spectroscopy (EELS). Guided by ab initio phonon calculations, we demonstrate that optical phonon modes above 70 meV are predominantly oxygen-derived and exhibit measurable redshifts upon substitution of natural 16 O by enriched 18 O. Spatially resolved vibrational spectrum imaging reveals isotope-enriched tracer layers within Cr 2 O 3 thin films, correlating isotope concentration with phonon intensity variations and vibrational energy shifts. At the nanometer and atomic scales, vibrational EELS mapping uncovers coherent phonon propagation across isotopic interfaces, consistent with theoretical phonon density of states and dispersion relations. These results establish vibrational EELS as a quantitative probe for isotope-dependent phonon transport in materials, opening new possibilities for studying energy dissipation and lattice dynamics.

36 MATERIALS SCIENCE↗
DOE OSTI2022

Following excited-state chemical shifts in molecular ultrafast x-ray photoelectron spectroscopy

The conversion of photon energy into other energetic forms in molecules is accompanied by charge moving on ultrafast timescales. We directly observe the charge motion at a specific site in an electronically excited molecule using time-resolved x-ray photoelectron spectroscopy (TR-XPS). We extend the concept of static chemical shift from conventional XPS by the excited-state chemical shift (ESCS), which is connected to the charge in the framework of a potential model. This allows us to invert TR-XPS spectra to the dynamic charge at a specific atom. We demonstrate the power of TR-XPS by using sulphur 2p-core-electron-emission probing to study the UV-excited dynamics of 2-thiouracil. The method allows us to discover that a major part of the population relaxes to the molecular ground state within 220–250 fs. In addition, a 250-fs oscillation, visible in the kinetic energy of the TR-XPS, reveals a coherent exchange of population among electronic states.

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗