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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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NASA NTRS1983

Solar-simulator-pumped atomic iodine laser kinetics

The literature contains broad ranges of disagreement in kinetic data for the atomic iodine laser. A kinetic model of a solar-simulator-pumped iodine laser is used to select those kinetic data consistent with recent laser experiments at the Langley Research Center. Analysis of the solar-simulator-pumped laser experiments resulted in the following estimates of rate coefficients: for alkyl radical (n-C3F7) and atomic iodine (I) recombination, 4.3 x 10 to the 11th power (1.9) + or - cu cm/s; for n-C3F7I stabilized atomic iodine recombination (I + I) 3.7 x 10 to the -32nd power (2.3) + or -1 cm to the 6th power/s; and for molecular iodine (I2) quenching, 3.1 x 10 to the -11th power (1.6) + or - 1 cu cm/s. These rates are consistent with the recent measurements.

Wilson, H. W.↗

DOE OSTI2021

Replication Data for: Formation of a Ti-Cu(111) single atom alloy: Structure and CO binding

The data underlying this published work have been made publicly available in this repository as part of the IMASC Data Management Plan. This work was supported as part of the Integrated Mesoscale Architectures for Sustainable Catalysis (IMASC), an Energy Frontier Research Center funded by the U.S. Department of Energy, Office of Science, Basic Energy Sciences under Award # DE-SC0012573.

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗

DOE OSTI2022

Development of an Enhanced Radiation Physics Toolset for Modeling Spectral and Imaging Signatures in the Warm Dense Matter Experiments

Radiative and atomic processes in plasmas play a critical role in a wide variety of high energy density laboratory plasma (HEDLP) experiments. The emission, absorption, and transport of radiation can strongly affect the overall energetics and evolution of such plasmas. In addition, radiation-based diagnostics – including imaging, spectroscopy, and absolute flux measurements – are widely used to determine key features of HEDLPs. To advance our understanding of HEDLP science, it is vital to have high-fidelity computational physics tools that have well-tested radiation physics modeling, and that are readily accessible to researchers in the HEDLP community. Simulations play an extremely important role for planning and designing the experiments, as well as for post-experiment data analysis. Prism Computational Sciences develops software that is used by National Laboratories and universities (including five members of LaserNetUS network). Prominent examples of such research efforts include z-pinch and short-pulse laser experiments designed to study the basic physics of photoionized plasmas and photoionization fronts, as well as their application to astrophysical plasmas. The main effort was dedicated to the development of non-equilibrium equation-of-state (EOS) models within the HELIOS-CR code, a hydrodynamics code with inline collisional-radiative atomic kinetics. Gas cell experiments on Z and Omega demonstrated the importance of non-equilibrium effects on atomic kinetics in photoionized plasmas. Recent proof-of-principle experiments on Omega EP confirmed the advantages of using a short-pulse laser to create an intense radiation drive, leading to additional experiments being proposed. Photoionization front experiments at LLE also emphasizes the importance of radiation and atomic physics. In both studies, HELIOS-CR simulations played a crucial role in computing non-equilibrium opacities and ionization distributions. A newly developed non-LTE EOS model will help addressing possible non-equilibrium effects, on for example specific heat, and their influence in plasma evolution. Prism also implemented support for open-source atomic data generated by the Flexible Atomic Code. This allows researchers to generate custom atomic tables and use them within the complex framework of simulation tools developed by Prism. The ability to use open-source atomic data would be extremely valuable for hydrodynamics and spectroscopic simulations that include high-Z materials, e.g., picosecond x-ray pulse generation experiments. Support for new atomic structures was fully implemented, and the data can be used by all simulation tools developed at Prism: radiation-hydrodynamics, imaging and spectroscopy, EOS and opacity. The development resulted in a significant fidelity enhancement to the simulations tools developed by Prism that are currently used in other cutting-edge experiments including: opacity measurement experiments performed to both understand the basic radiative and atomic properties of plasmas as well as provide data for more accurately modeling the internal structure of the Sun and other stars, high-intensity short-pulse laser experiments performed to develop short-wavelength light sources for use as backlighters and to investigate fast ignition concepts for inertial fusion energy; capsule implosion experiments designed to develop inertial fusion as an energy source, etc.

70 PLASMA PHYSICS AND FUSION TECHNOLOGY↗

DOE OSTI2024

Assessment of Evaluations for 239 Pu Photonuclear Cross Sections

We have performed an initial assessment of available data libraries for photonuclear reactions on 239 Pu. Specifically, we considered the following five evaluated data libraries: the ENDF/B-VIII.0 and the recently deployed ENDF/B.VIII.1 Evaluated Nuclear Data Files, the International Atomic Energy Agency (IAEA) Photonuclear Data Library 2019 (IAEA-2019), the Japanese evaluated nuclear data library version 5 (JENDL-5), and the 2023 version of the TALYS Evaluated Nuclear Data Library (TENDL-2023). Each of these libraries were translated form ENDF to GNDS format using FUDGE. For each of the Pu isotopes, we provide a comparison with available experimental data in the EXFOR experimental nuclear reaction database, as well as a rapid quantitative assessment of the quality of the evaluation.

73 NUCLEAR PHYSICS AND RADIATION PHYSICS↗

NASA NTRS1962

Estimated Viscosities and Thermal Conductivities of Gases at High Temperatures

Viscosities and thermal conductivities, suitable for heat-transfer calculations, were estimated for about 200 gases in the ground state from 100 to 5000 K and 1-atmosphere pressure. Free radicals were included, but excited states and ions were not. Calculations for the transport coefficients were based upon the Lennard-Jones (12-6) potential for all gases. This potential was selected because: (1) It is one of the most realistic models available and (2) intermolecular force constants can be estimated from physical properties or by other techniques when experimental data are not available; such methods for estimating force constants are not as readily available for other potentials. When experimental viscosity data were available, they were used to obtain the force constants; otherwise the constants were estimated. These constants were then used to calculate both the viscosities and thermal conductivities tabulated in this report. For thermal conductivities of polyatomic gases an Eucken-type correction was made to correct for exchange between internal and translational energies. Though this correction may be rather poor at low temperatures, it becomes more satisfactory with increasing temperature. It was not possible to obtain force constants from experimental thermal conductivity data except for the inert atoms, because most conductivity data are available at low temperatures only (200 to 400 K), the temperature range where the Eucken correction is probably most in error. However, if the same set of force constants is used for both viscosity and thermal conductivity, there is a large degree of cancellation of error when these properties are used in heat-transfer equations such as the Dittus-Boelter equation. It is therefore concluded that the properties tabulated in this report are suitable for heat-transfer calculations of gaseous systems.

HEAT TRANSFER↗

DOE OSTI2022

Replication Data for: Mechanistic and Electronic Insights into a Working NiAu Single-Atom Alloy Ethanol Dehydrogenation Catalyst

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗

NASA NTRS1972

Ionization of multielectron atoms by fast charged particles.

Using plane waves to describe the incident and scattered particles, and screened hydrogenic and Coulomb functions to describe the atomic electrons before and after ejections, we have calculated the differential and total ionization cross sections of 11 atoms and one ion by electron impact, and ionization of helium by proton impact. The effective charges of the screened hydrogenic functions are fixed by the Hartree-Fock calculations. Calculations have been carried out for the atomic s, p, and d electrons. For low atomic numbers, we find reasonable agreement with the experimental data. For intermediate atomic numbers, we expect our results to overestimate the actual cross sections, since our choice of a unit charge for the Coulomb function of the ejected electrons will overestimate the atomic dipole potential strength, and in turn the high-energy cross sections. The advantage of the method presented here is that the ionization amplitude is given in analytic form. This may allow further analysis on this amplitude, and facilitates extension of the numerical integration for the cross section to high impact energies.

Omidvar, K.↗

DOE OSTI2020

Denoising atomic resolution 4D scanning transmission electron microscopy data with tensor singular value decomposition

Tensor singular value decomposition (SVD) is a method to find a low-dimensional representation of data with meaningful structure in three or more dimensions. Here, tensor SVD has been applied to denoise atomic-resolution 4D scanning transmission electron microscopy (4D STEM) data. On data simulated from a SrTiO 3 [100] perfect crystal and a Si [110] edge dislocation, tensor SVD achieved an average peak signal-to-noise ratio (PSNR) of ~40 dB, which matches or exceeds the performance of other denoising methods, with processing times at least 100 times shorter. On experimental data from SrTiO 3 [100] and LiZnSb [11 2 ¯ 0]/GaSb [110] samples, tensor SVD denoises multiple GB 4D STEM data sets in ten minutes on a typical personal computer. Denoising with tensor SVD improves both convergent beam electron diffraction patterns and virtual-aperture annular dark field images.

36 MATERIALS SCIENCE↗

DOE OSTI2021

The AME 2020 atomic mass evaluation (I). Evaluation of input data, and adjustment procedures*

Abstract This is the first of two articles (Part I and Part II) that presents the results of the new atomic mass evaluation, AME2020. It includes complete information on the experimental input data that were used to derive the tables of recommended values which are given in Part II. This article describes the evaluation philosophy and procedures that were implemented in the selection of specific nuclear reaction, decay and mass-spectrometric data which were used in a least-squares fit adjustment in order to determine the recommended mass values and their uncertainties. All input data, including both the accepted and rejected ones, are tabulated and compared with the adjusted values obtained from the least-squares fit analysis. Differences with the previous AME2016 evaluation are discussed and specific examples are presented for several nuclides that may be of interest to AME users.

74 ATOMIC AND MOLECULAR PHYSICS↗

NASA NTRS2015

Development of the Science Data System for the International Space Station Cold Atom Lab

Cold Atom Laboratory (CAL) is a facility that will enable scientists to study ultra-cold quantum gases in a microgravity environment on the International Space Station (ISS) beginning in 2016. The primary science data for each experiment consists of two images taken in quick succession. The first image is of the trapped cold atoms and the second image is of the background. The two images are subtracted to obtain optical density. These raw Level 0 atom and background images are processed into the Level 1 optical density data product, and then into the Level 2 data products: atom number, Magneto-Optical Trap (MOT) lifetime, magnetic chip-trap atom lifetime, and condensate fraction. These products can also be used as diagnostics of the instrument health. With experiments being conducted for 8 hours every day, the amount of data being generated poses many technical challenges, such as downlinking and managing the required data volume. A parallel processing design is described, implemented, and benchmarked. In addition to optimizing the data pipeline, accuracy and speed in producing the Level 1 and 2 data products is key. Algorithms for feature recognition are explored, facilitating image cropping and accurate atom number calculations.

bose einstein condensate↗

DOE OSTI2024

ENDF/B-VIII.1: Electron Reaction Sublibrary

The electrons sublibrary aims to describe electron-atomic cross section data, corresponding to the interaction between electrons and the different atoms. For ENDF/B-VIII.1 we adopted the EPICS2023 EEDL evaluations.

73 NUCLEAR PHYSICS AND RADIATION PHYSICS↗

DOE OSTI2023

Unsupervised machine learning discovery of structural units and transformation pathways from imaging data

We show that unsupervised machine learning can be used to learn chemical transformation pathways from observational Scanning Transmission Electron Microscopy (STEM) data. To enable this analysis, we assumed the existence of atoms, a discreteness of atomic classes, and the presence of an explicit relationship between the observed STEM contrast and the presence of atomic units. With only these postulates, we developed a machine learning method leveraging a rotationally invariant variational autoencoder (VAE) that can identify the existing molecular fragments observed within a material. The approach encodes the information contained in STEM image sequences using a small number of latent variables, allowing the exploration of chemical transformation pathways by tracing the evolution of atoms in the latent space of the system. The results suggest that atomically resolved STEM data can be used to derive fundamental physical and chemical mechanisms involved, by providing encodings of the observed structures that act as bottom-up equivalents of structural order parameters. The approach also demonstrates the potential of variational (i.e., Bayesian) methods in the physical sciences and will stimulate the development of more sophisticated ways to encode physical constraints in the encoder–decoder architectures and generative physical laws and causal relationships in the latent space of VAEs.

97 MATHEMATICS AND COMPUTING↗

NASA NTRS1986

On the atomic roughness of solid-vapor interfaces - Significance of many-body interactions

Published experimental data on the atomic roughness of solid-vapor interfaces (SVIs) are compiled in a table and compared with the predictions of theoretical models based on the Bragg-Williams approximation (e.g., Jackson, 1958). Significant discrepancies are observed, and a new model employing site-dependent bond strengths based on many-body-interaction effects is developed and demonstrated. Predictions for Cu, Pb, and Zn are presented in extensive tables and graphs and characterized in detail: good agreement with experimental observations of anisotropic melting is obtained.

Chen, Jenn-Shing↗

DOE OSTI2022

Using tabulated NLTE data for Hohlraum simulations

Non-local thermodyamic equilibrium (NLTE) atomic kinetics is necessary in inertial confinement fusion Hohlraum simulations for adequately modeling high-Z walls and dopants but is computationally very expensive. We present here an approach for tabulating NLTE material data in an economical manner. Material properties for an arbitrary radiation field are provided through tabulated data for a limited set of radiation fields plus derivatives with respect to components of those radiation fields. We have implemented this method in a radiation-hydrodynamics code and compare Hohlraum simulations done with inline NLTE calculations with those done with tables constructed from the same atomic data. The results demonstrate that NLTE tables can replace inline calculations in Hohlraum simulations without a significant loss of accuracy.

70 PLASMA PHYSICS AND FUSION TECHNOLOGY↗

DOE OSTI2024

Accelerating multiscale electronic stopping power predictions with time-dependent density functional theory and machine learning

Knowing the rate at which particle radiation releases energy in a material, the “stopping power,” is key to designing nuclear reactors, medical treatments, semiconductor and quantum materials, and many other technologies. While the nuclear contribution to stopping power, i.e., elastic scattering between atoms, is well understood in the literature, the route for gathering data on the electronic contribution has for decades remained costly and reliant on many simplifying assumptions, including that materials are isotropic. We establish a method that combines time-dependent density functional theory (TDDFT) and machine learning to reduce the time to assess new materials to hours on a supercomputer and provide valuable data on how atomic details influence electronic stopping. Our approach uses TDDFT to compute the electronic stopping from first principles in several directions and then machine learning to interpolate to other directions at a cost of 10 million times fewer core-hours. We demonstrate the combined approach in a study of proton irradiation in aluminum and employ it to predict how the depth of maximum energy deposition, the “Bragg Peak,” varies depending on the incident angle—a quantity otherwise inaccessible to modelers and far outside the scales of quantum mechanical simulations. The lack of any experimental information requirement makes our method applicable to most materials, and its speed makes it a prime candidate for enabling quantum-to-continuum models of radiation damage. The prospect of reusing valuable TDDFT data for training the model makes our approach appealing for applications in the age of materials data science.

36 MATERIALS SCIENCE↗

NASA NTRS1976

Global atomic oxygen density derived from OGO-6 1304 A airglow measurements

Results are presented for analysis of data on the atomic oxygen 1304-A triplet in the earth's dayglow between 400 and 1100 km which were obtained with the OGO-6 UV photometer during a 40-day period that included both quiet and disturbed conditions. Variations in the atomic oxygen column density are analyzed by obtaining best-fit models in which the 1304-A emission is produced by solar resonance scattering and photoelectron excitation. It is shown that the column density can be determined uniquely from the measured 1304-A intensity, provided the excitation processes can be described quantitatively. The values of the excitation parameters are determined directly from the data, and the deduced variations in column density over the daytime atmosphere are found to agree well with the Jacchia (1971) models. The latitudinal dependence of the column-density variations during a geomagnetic storm are discussed, the results are compared with recent measurements of the solar 1304-A fluxes as well as with calculations of the photoelectron excitation, and a method is suggested for determining the absolute atomic oxygen densities.

Strickland, D. J.↗

DOE OSTI2024

RCSB Protein Data Bank: supporting research and education worldwide through explorations of experimentally determined and computationally predicted atomic level 3D biostructures

The Protein Data Bank (PDB) was established as the first open-access digital data resource in biology and medicine in 1971 with seven X-ray crystal structures of proteins. Today, the PDB houses >210 000 experimentally determined, atomic level, 3D structures of proteins and nucleic acids as well as their complexes with one another and small molecules ( e.g. approved drugs, enzyme cofactors). These data provide insights into fundamental biology, biomedicine, bioenergy and biotechnology. They proved particularly important for understanding the SARS-CoV-2 global pandemic. The US-funded Research Collaboratory for Structural Bioinformatics Protein Data Bank (RCSB PDB) and other members of the Worldwide Protein Data Bank (wwPDB) partnership jointly manage the PDB archive and support >60 000 `data depositors' (structural biologists) around the world. wwPDB ensures the quality and integrity of the data in the ever-expanding PDB archive and supports global open access without limitations on data usage. The RCSB PDB research-focused web portal at https://www.rcsb.org/ (RCSB.org) supports millions of users worldwide, representing a broad range of expertise and interests. In addition to retrieving 3D structure data, PDB `data consumers' access comparative data and external annotations, such as information about disease-causing point mutations and genetic variations. RCSB.org also provides access to >1 000 000 computed structure models (CSMs) generated using artificial intelligence/machine-learning methods. To avoid doubt, the provenance and reliability of experimentally determined PDB structures and CSMs are identified. Related training materials are available to support users in their RCSB.org explorations.

59 BASIC BIOLOGICAL SCIENCES↗

NASA NTRS2006

Data Needs for Stellar Atmosphere and Spectrum Modeling

The main data need for stellar atmosphere and spectrum modeling remains atomic and molecular transition data, particularly energy levels and transition cross-sections. We emphasize that data is needed for bound-free (b - f) as well as bound-bound (b - b), and collisional as well as radiative transitions. Data is now needed for polyatomic molecules as well as atoms, ions, and diatomic molecules. In addition, data for the formation of, and extinction due to, liquid and solid phase dust grains is needed. A prioritization of species and data types is presented, and gives emphasis to Fe group elements, and elements important for the investigation of nucleosynthesis and Galactic chemical evolution, such as the -elements and n-capture elements. Special data needs for topical problems in the modeling of cool stars and brown dwarfs are described.

Short, C. I.↗