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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 55 records · Page 3
All sourcesNASA NTRSDOE OSTI
NASA NTRS1990

Scientific Assessment of Stratospheric Ozone: 1989, volume 2. Appendix: AFEAS Report

The results are presented of the Alternative Fluorocarbon Environmental Acceptability Study (AFEAS), which was organized to evaluate the potential effects on the environment of alternate compounds targeted to replace fully halogenated chlorofluorocarbons (CFCs). All relevant current scientific information to determine the environmental acceptability of the alternative fluorocarbons. Special emphasis was placed on: the potential of the compounds to affect stratospheric ozone; their potential to affect tropospheric ozone; their potential to contribute to model calculated global warming; the atmospheric degradation mechanisms of the compounds, in order to identify their products; and the potential environmental effects of the decomposition products. The alternative compounds to be studied were hydrofluorocarbons (HFCs) with one or two carbon atoms and one or more each of fluorine and hydrogen.

Source record↗
NASA NTRS1997

Collisionless Plasma Modeling in an Arbitrary Potential Energy Distribution

A new technique for calculating a collisionless plasma along a field line is presented. The primary feature of the new model is that it can handle an arbitrary (including nonmonotonic) potential energy distribution. This was one of the limiting constraints on the existing models in this class, and these constraints are generalized for an arbitrary potential energy composition. The formulation for relating current density to the field-aligned potential as well as formulas for density, temperature and energy flux calculations are presented for several distribution functions, ranging from a bi-Lorentzian with a loss cone to an isotropic Maxwellian. A comparison of these results with previous models shows that the formulation reduces.to the earlier models under similar assumptions.

Liemohn, M. W.↗
DOE OSTI2021

Potential linear and angular momentum in the scalar diquark model

We present an analytic two-loop calculation within the scalar diquark model of the potential linear and angular momenta, defined as the difference between the Jaffe-Manohar and Ji notions of linear and angular momenta. As expected by parity and time-reversal symmetries, a direct calculation confirms that the potential transverse momentum coincides with the Jaffe-Manohar (or canonical) definition of average quark transverse momentum, also known as the quark Sivers shift. We examine whether initial/final-state interactions at the origin of the Sivers asymmetry can also generate a potential angular momentum in the scalar diquark model.

71 CLASSICAL AND QUANTUM MECHANICS, GENERAL PHYSIC↗
NASA NTRS1979

A quasi-static model of global atmospheric electricity. I - The lower atmosphere

A quasi-steady model of global lower atmospheric electricity is presented. The model considers thunderstorms as dipole electric generators that can be randomly distributed in various regions and that are the only source of atmospheric electricity and includes the effects of orography and electrical coupling along geomagnetic field lines in the ionosphere and magnetosphere. The model is used to calculate the global distribution of electric potential and current for model conductivities and assumed spatial distributions of thunderstorms. Results indicate that large positive electric potentials are generated over thunderstorms and penetrate to ionospheric heights and into the conjugate hemisphere along magnetic field lines. The perturbation of the calculated electric potential and current distributions during solar flares and subsequent Forbush decreases is discussed, and future measurements of atmospheric electrical parameters and modifications of the model which would improve the agreement between calculations and measurements are suggested.

Hays, P. B.↗
NASA NTRS1983

Comparison of calculated and measured pressures on straight and swept-tip model rotor blades

Using the quasi-steady, full potential code, ROT22, pressures were calculated on straight and swept tip model helicopter rotor blades at advance ratios of 0.40 and 0.45, and into the transonic tip speed range. The calculated pressures were compared with values measured in the tip regions of the model blades. Good agreement was found over a wide range of azimuth angles when the shocks on the blade were not too strong. However, strong shocks persisted longer than predicted by ROT22 when the blade was in the second quadrant. Since the unsteady flow effects present at high advance ratios primarily affect shock waves, the underprediction of shock strengths is attributed to the simplifying, quasi-steady, assumption made in ROT22.

Tauber, M. E.↗
DOE OSTI2020

The ANI-1ccx and ANI-1x data sets, coupled-cluster and density functional theory properties for molecules

Abstract Maximum diversification of data is a central theme in building generalized and accurate machine learning (ML) models. In chemistry, ML has been used to develop models for predicting molecular properties, for example quantum mechanics (QM) calculated potential energy surfaces and atomic charge models. The ANI-1x and ANI-1ccx ML-based general-purpose potentials for organic molecules were developed through active learning; an automated data diversification process. Here, we describe the ANI-1x and ANI-1ccx data sets. To demonstrate data diversity, we visualize it with a dimensionality reduction scheme, and contrast against existing data sets. The ANI-1x data set contains multiple QM properties from 5 M density functional theory calculations, while the ANI-1ccx data set contains 500 k data points obtained with an accurate CCSD(T)/CBS extrapolation. Approximately 14 million CPU core-hours were expended to generate this data. Multiple QM calculated properties for the chemical elements C, H, N, and O are provided: energies, atomic forces, multipole moments, atomic charges, etc. We provide this data to the community to aid research and development of ML models for chemistry.

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗
NASA NTRS1990

Simple analytic potentials for linear ion traps

A simple analytical model was developed for the electric and ponderomotive (trapping) potentials in linear ion traps. This model was used to calculate the required voltage drive to a mercury trap, and the result compares well with experiments. The model gives a detailed picture of the geometric shape of the trapping potential and allows an accurate calculation of the well depth. The simplicity of the model allowed an investigation of related, more exotic trap designs which may have advantages in light-collection efficiency.

Janik, G. R.↗
DOE OSTI2025

Deep-learning atomistic semi-empirical pseudopotential model for nanomaterials

The semi-empirical pseudopotential method (SEPM) has been widely applied to provide computational insights into the electronic structure, photophysics, and charge carrier dynamics of nanoscale materials. We present “DeepPseudopot”, a machine-learned atomistic pseudopotential model that extends the SEPM framework by combining a flexible neural network representation of the local pseudopotential with parameterized non-local and spin-orbit coupling terms. Trained on bulk quasiparticle band structures and deformation potentials from GW calculations, the model captures many-body and relativistic effects with very high accuracy across diverse semiconducting materials, as illustrated for silicon and group III-V semiconductors. DeepPseudopot’s accuracy, efficiency, and transferability make it well-suited for data-driven in silico design and discovery of novel optoelectronic nanomaterials.

Lin, Kailai [University of California, Berkeley, C↗
DOE OSTI2022

Theoretical Modeling of Electrochemical Proton-Coupled Electron Transfer

Proton-coupled electron transfer (PCET) plays an essential role in a wide range of electrocatalytic processes. Here, a vast array of theoretical and computational methods have been developed to study electrochemical PCET. These methods can be used to calculate redox potentials and pKa values for molecular electrocatalysts, proton-coupled redox potentials and bond dissociation free energies for PCET at metal and semiconductor interfaces, and reorganization energies associated with electrochemical PCET. Periodic density functional theory can also be used to compute PCET activation energies and perform molecular dynamics simulations of electrochemical interfaces. Various approaches for maintaining a constant electrode potential in electronic structure calculations and modeling complex interactions in the electric double layer (EDL) have been developed. Theoretical formulations for both homogeneous and heterogeneous electrochemical PCET spanning the adiabatic, nonadiabatic, and solvent-controlled regimes have been developed and provide analytical expressions for the rate constants and current densities as functions of applied potential. The quantum mechanical treatment of the proton and inclusion of excited vibronic states have been shown to be critical for describing experimental data, such as Tafel slopes and potential dependent kinetic isotope effects. The calculated rate constants can be used as input to microkinetic models and voltammogram simulations to elucidate complex electrocatalytic processes.

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗
NASA NTRS1990

NASCAP/LEO calculations of current collection

NASCAP/LEO is a 3-dimensional computer code for calculating the interaction of a high-voltage spacecraft with the cold dense plasma found in Low Earth Orbit. Although based on a cubic grid structure, NASCAP/LEO accepts object definition input from standard computer aided design (CAD) programs so that a model may be correctly proportioned and important features resolved. The potential around the model is calculated by solving the finite element formulation of Poisson's equation with an analytic space charge function. Five previously published NASCAP/LEO calculations for three ground test experiments and two space flight experiments are presented. The three ground test experiments are a large simulated panel, a simulated pinhole, and a 2-slit experiment with overlapping sheaths. The two space flight experiments are a solar panel biased up to 1000 volts, and a rocket-mounted sphere biased up to 46 kilovolts. In all cases, the authors find good agreement between calculation and measurement.

Mandell, Myron J.↗
DOE OSTI2021

Automated discovery of a robust interatomic potential for aluminum

Machine learning, trained on quantum mechanics (QM) calculations, is a powerful tool for modeling potential energy surfaces. A critical factor is the quality and diversity of the training dataset. Here we present a highly automated approach to dataset construction and demonstrate the method by building a potential for elemental aluminum (ANI-Al). In our active learning scheme, the ML potential under development is used to drive non-equilibrium molecular dynamics simulations with time-varying applied temperatures. Whenever a configuration is reached for which the ML uncertainty is large, new QM data is collected. The ML model is periodically retrained on all available QM data. The final ANI-Al potential makes very accurate predictions of radial distribution function in melt, liquid-solid coexistence curve, and crystal properties such as defect energies and barriers. We perform a 1.3M atom shock simulation and show that ANI-Al force predictions shine in their agreement with new reference DFT calculations.

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗
NASA NTRS1987

Simulation studies for surfaces and materials strength

Three different investigations based on computer simulations were carried out. Simulation calculations were performed using model potentials with two- and three-body interactions which were represented by the Mie and the Axilrod-Teller potentials, respectively. In the first part, to analyze stability criteria for simple crystals, a parametrical investigation was performed and stability regions for five different crystalline structures were determined with respect to potential energy parameters. To simulate some of the basic surface processes such as diffusion and nucleation, in the second and third parts, silicon surfaces were considered as a specific example. In these studies diffusion of adatoms on stepped surfaces were simulated and energetics associated with the formation of kink sites were calculated.

Halicioglu, Timur↗
NASA NTRS1983

The structure of the heliospheric current sheet - 1978-1982

Continuing the study near solar minimum in 1976-1977 (Hoeksema et al., 1982), the configuration of the heliospheric magnetic field for the period 1976-1982 is calculated using a potential field model. Particular attention is given to the structure during the rising phase, maximum, and early decline of sunspot cycle 21, from 1978 to 1982. Four warps in the current sheet (the boundary between interplanetary magnetic field toward and away from the sun) are seen early in this interval; these give rise to a four-sector structure in the interplanetary magnetic field observed at earth. It is noted that the location of the current sheet changes slowly and extends to a heliographic latitude of approximately 50 deg. The strength of the polar field correction throughout this period is determined and included in the model calculations. The lower latitude magnetic fields become much stronger as the polar fields weaken and reverse polarity near maximum, decreasing the effect of the polar field correction.

Hoeksema, J. T.↗
NASA NTRS1984

A theoretical study of resin flows for thermosetting materials during prepreg processing

A flow model which describes the process of resin consolidation during prepreg lamination was developed. The salient features of model predictions were explored. It is assumed that resin flows in all directions originate from squeezing action between two approaching adjacent fiber/fabric layers. In the horizontal direction, a squeezing flow between two nonporous parallel plates is analyzed, while in the vertical direction a poiseuille type pressure flow through porous media is assumed. Proper force and mass balance was established for the whole system which is composed of these two types of flow. A flow parameter, CF, shows to be a measure of processibility for the curing resin. For a given external load-F the responses of resin flow during prepreg lamination, as measured by CF, are categorized into three regions: (1) the low CF region where resin flows are inhibited by the high chemoviscosity during initial curing stages; (2) the median CF region where resin flows are properly controllable; and (3) the high CF region where resin flows are ceased due to fiber/fabric compression effects. Resin losses in both directions are calculated. Potential uses of this model and quality control of incoming prepreg material are discussed.

Hou, T. H.↗
NASA NTRS1975

Catalogue of geoidal variations for simple seafloor topographic features

A catalogue is presented of theoretical geoidal variations for three types of structural features common to the earth's surface: seamounts, submarine ridges, and submarine trenches. These structures were simulated by simple geometric shapes modeled in three-dimensions. A computer program calculated the potential and gravitational variations over the models. Profile plots of geoidal variations and free-air gravity anomalies are presented over cross-sections of the structures. A ready reference information set is provided for comparison with satellite altimeter data for ocean areas.

Bowin, C.↗
NASA NTRS2003

The Simulation of Damage Tracks in Silicon

We describe a model for deriving heavy ion damage tracks using NIEL and the projected range. NIEL is directly calculated using screened Coulomb potentials. The model is applied to energetic ions incident on silicon.

Messenger, S. R.↗
DOE OSTI2020

Identification of new transitions and levels in 163 Gd from $β$-decay studies

Background: Neutron-rich nuclei in the mass region around A = 160 have been and will continue to be of interest for the study of nuclear structure because of the rapid onset of deformation between 88 and 90 neutrons. The observation of detailed changes in nuclear structures within this mass region has provided and will continue to provide insight into the nuclear force. Purpose: Investigations of γ rays emitted following Eu 163 β -decay to Gd 163 have been performed for evaluation of the nuclear structure of Gd 163 . Method: Data were collected at the LeRIBSS station of the Holifield Radioactive Ion Beam Facility at Oak Ridge National Laboratory with an array of four Clover HPGe detectors for γ -rays and two plastic scintillators for β detection. The γ rays were identified as belonging to Gd 163 via mass selection and γ – γ – β , x-ray- γ , or γ – γ coincidences. Results: In total 107 new γ -ray transitions were observed in Gd 163 from 53 newly identified levels. Conclusions: We report the structure of Gd 163 has been identified for the first time. This structure has been evaluated in comparison to projected shell model, and potential energy surface calculations with good agreement.

73 NUCLEAR PHYSICS AND RADIATION PHYSICS↗