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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 991 records · Page 55
All sourcesNASA NTRSDOE OSTI
DOE OSTI2014

Six-dimensional quantum dynamics study for the dissociative adsorption of DCl on Au(111) surface

We carried out six-dimensional quantum dynamics calculations for the dissociative adsorption of deuterium chloride (DCl) on Au(111) surface using the initial state-selected time-dependent wave packet approach. The four-dimensional dissociation probabilities are also obtained with the center of mass of DCl fixed at various sites. These calculations were all performed based on an accurate potential energy surface recently constructed by neural network fitting to density function theory energy points. The origin of the extremely small dissociation probability for DCl/HCl (v = 0, j = 0) fixed at the top site compared to other fixed sites is elucidated in this study. The influence of vibrational excitation and rotational orientation of DCl on the reactivity was investigated by calculating six-dimensional dissociation probabilities. The vibrational excitation of DCl enhances the reactivity substantially and the helicopter orientation yields higher dissociation probability than the cartwheel orientation. The site-averaged dissociation probability over 25 fixed sites obtained from four-dimensional quantum dynamics calculations can accurately reproduce the six-dimensional dissociation probability.

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗
DOE OSTI2016

Experimental observation of electron bounce resonance through electron energy distribution measurement in a finite size inductively coupled plasma

The electron bounce resonance was experimentally investigated in a low pressure planar inductively coupled plasma. The electron energy probability functions (EEPFs) were measured at different chamber heights and the energy diffusion coefficients were calculated by the kinetic model. It is found that the EEPFs begin to flatten at the first electron bounce resonance condition, and the plateau shifts to a higher electron energy as the chamber height increases. The plateau which indicates strong electron heating corresponds not only to the electron bounce resonance condition but also to the peaks of the first component of the energy diffusion coefficients. As a result, the plateau formation in the EEPFs is mainly due to the electron bounce resonance in a finite inductive discharge.

70 PLASMA PHYSICS AND FUSION TECHNOLOGY↗
DOE OSTI2021

A theory of localized excitations in supercooled liquids

Here, a new connection between the structure and dynamics in glass-forming liquids is presented. We show how the origin of spatially localized excitations, as defined by the dynamical facilitation (DF) theory, can be understood from a structure-based framework. This framework is constructed by associating excitation events in the DF theory to hopping events between energy minima in the potential energy landscape (PEL). By reducing the PEL to an equal energy well picture and applying a harmonic approximation, we develop a field theory to describe elastic fluctuations about inherent states, which are energy minimizing configurations of the PEL. We model an excitation as a shear transformation zone (STZ) inducing a localized pure shear deformation onto an inherent state. We connect STZs to T1 transition events that break the elastic bonds holding the local structure of an inherent state. A formula for the excitation energy barrier, denoted as J σ , is obtained as a function of inherent-state elastic moduli and the radial distribution function. The energy barrier from the current theory is compared to the one predicted by the DF theory where good agreement is found in various two-dimensional continuous poly-disperse atomistic models of glass formers. These results strengthen the role of structure and elasticity in driving glassy dynamics through the creation and relaxation of localized excitations.

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗
DOE OSTI2022

Precision Determination of the Neutral Weak Form Factor of Ca 48

In this work, we report a precise measurement of the parity-violating asymmetry $A_{\rm PV}$ in the elastic scattering of longitudinally polarized electrons from $^{48}{\rm Ca}$. We measure $A_{\rm PV} =2668\pm 106\ {\rm (stat)}\pm 40\ {\rm (syst)}$ parts per billion, leading to an extraction of the neutral weak form factor $F_{\rm W} (q=0.8733$ fm$^{-1}) = 0.1304 \pm 0.0052 \ {\rm (stat)}\pm 0.0020\ {\rm (syst)}$ and the charge minus the weak form factor $F_{\rm ch} - F_{\rm W} = 0.0277\pm 0.0055$. The resulting neutron skin thickness $R_n-R_p=0.121 \pm 0.026\ {\rm (exp)} \pm 0.024\ {\rm (model)}$~fm is relatively thin yet consistent with many model calculations. The combined CREX and PREX results will have implications for future energy density functional calculations and on the density dependence of the symmetry energy of nuclear matter.

72 PHYSICS OF ELEMENTARY PARTICLES AND FIELDS↗
NASA NTRS1977

On the localness of the spectral energy transfer in turbulence

Data for the energy transfer function are used to estimate the degree of localness of energy transfer in homogeneous turbulence. It is found that in regions where the energy which enters a wavenumber band is greater than the energy leaving, much of the energy entering the band is produced by wavenumbers an order of magnitude smaller. Thus for both low and high Reynolds numbers, spectral energy transfer is nonlocal. The tendency of the energy to jump between separated wavenumber regions agrees with the theory that turbulence forms concentrated regions of large velocity gradients. It is also felt that the universal equilibrium theory may be applicable if the Reynolds number of the turbulence is very high.

Deissler, R. G.↗
NASA NTRS1994

GRO: Black hole models for gamma-ray bursts

The possibility of creating gamma ray bursts (GRB's) from accretion flows on to black holes is investigated. The mechanism of initial energy release in the form of a burst is not understood yet. The typical time scales involved in this energy release and the initial distribution of photons as a function of energy are studied. As a first step the problem is formulated in the Minkowski spacetime for a homogeneous and isotropic burst. For an arbitrary initial distribution of photons, the equations of relativistic kinetic theory are formulated for nonequilibrium plasmas which can take into account various particle creation and annihilation processes and various scattering processes.

Shaham, Jacob↗
NASA NTRS2014

Energetic Electrons in Dipolarization Events: Spatial Properties and Anisotropy

Using the electromagnetic fields of an MHD simulation of magnetotail reconnection, flow bursts, and dipolarization, we further investigate the acceleration of electrons to suprathermal energies. Particular emphasis is on spatial properties and anisotropies as functions of energy and time. The simulation results are compared with Time History of Events and Macroscale Interactions during Substorms observations. The test particle approach successfully reproduces several observed injection features and puts them into a context of spatial maps of the injection region(s): a dominance of perpendicular anisotropies farther down the tail and closer to the equatorial plane, an increasing importance of parallel anisotropy closer to Earth and at higher latitudes, a drop in energy fluxes at energies below approximately 10 keV, coinciding with the plasma density drop, together with increases at higher energy, a triple peak structure of flux increases near 0 deg, 90 deg, and 180 deg, and a tendency of flux increases to extend to higher energy closer to Earth and at lower latitudes. We identified the plasma sheet boundary layers and adjacent lobes as a main source region for both increased and decreased energetic electron fluxes, related to the different effects of adiabatic acceleration at high and low energies. The simulated anisotropies tend to exceed the observed ones, particularly for perpendicular fluxes at high energies. The most plausible reason is that the MHD simulation lacks the effects of anisotropy-driven microinstabilities and waves, which would reduce anisotropies.

anisotropy↗
NASA NTRS1998

A Method for Sizing Booster Charges in Pyrotechnic Mechanisms

Since no generally accepted guidelines exist on sizing booster charges to assure functional margins in pyrotechnically actuated devices, a study was conducted to provide an approach to meet this need. An existing pyrovalve was modified from a single cartridge input to a dual-cartridge input with a booster charge. The objectives of this effort were to demonstrate an energy-based functional margin approach for sizing booster charges, and to determine booster charge energy delivery characteristics in this valve. Functional margin was demonstrated by determining the energy required to actuate the valve through weight drop tests for comparison to the energy delivered by the cartridge and booster charge in firings in the modified valve. The results of this study indicated that this energy-based approach fully met the study objectives, showing its usefulness for this and possibly other pyrotechnic devices.

Bement, Laurence J.↗
NASA NTRS1998

A Method for Sizing Booster Charges in Pyrotechnic Mechanisms

Since no generally accepted guidelines exist on sizing booster charges to assure functional margins in pyrotechnically actuated devices, a study was conducted to provide an approach to meet this need. An existing pyrovalve was modified from a single cartridge input to a dual-cartridge input with a booster charge. The objectives of this effort were to demonstrate an energy-based functional margin approach for sizing booster charges, and to determine booster charge energy delivery characteristics in this valve. Functional margin was demonstrated by determining the energy required to actuate the valve through weight drop tests for comparison to the energy delivered by the cartridge and booster charge in firings in the modified valve. The results of this study indicated that this energy-based approach fully met the study objectives, showing its usefulness for this and possibly other pyrotechnic devices.

Bement, Laurence J.↗
DOE OSTI2018

Universal Utility Data Exchange (UUDEX) Functional Design Requirements: Cybersecurity of Energy Delivery Systems Research and Development

This document provides a set of high-level functional design requirements for Universal Utility Data Exchange (UUDEX). These requirements include a set of use cases, data exchanges supported by UUDEX, both for grid operations and for cyber security data, functional requirements for data exchange, data models used by UUDEX, data exchange architectures, and security considerations. These functional design requirements are intended to be used in more detailed design documents.

97 MATHEMATICS AND COMPUTING↗
DOE OSTI2015

Effect of the electron energy distribution on total energy loss with argon in inductively coupled plasmas

The total energy lost per electron-ion pair lost ε{sub T} is investigated with the electron energy distribution function (EEDF). The EEDFs are measured at various argon powers in RF inductively coupled plasma, and the EEDFs show a depleted distribution (a discontinuity occurring at the minimum argon excitation threshold energy level) with the bulk temperature and the tail temperature. The total energy loss per electron-ion pair lost ε{sub T} is calculated from a power balance model with the Maxwellian EEDFs and the depleted EEDFs and then compared with the measured ε{sub T} from the floating probe. It is concluded that the small population of the depleted high energy electrons dramatically increases the collisional energy loss, and the calculated ε{sub T} from the depleted EEDFs has a value that is similar to the measured ε{sub T}.

70 PLASMA PHYSICS AND FUSION TECHNOLOGY↗
DOE OSTI2017

Toroidal Nuclear Matter Distributions of Superheavy Nuclei from Constrained Skyrme-HFB Calculations

Using the Hartree Fock Bogoliubov (HFB) self-consistent mean-field theory with the SkM* Skyrme energy-density functional, we study nuclear structure properties of even even superheavy nuclei (SHN) of Z = 120 isotopes and N = 184 isotones. The shape of the nucleus along the lowest energy curve as a function of the quadrupole moment Q20 makes a sud- den transition from the oblate spheroids (biconcave discs) to the toroidal shapes, in the region of large oblate quadrupole moments.

Hatree-Fock-Bogoiiubov Calculations↗
NASA NTRS2004

The Average Quality Factors by TEPC for Charged Particles

The quality factor used in radiation protection is defined as a function of LET, Q(sub ave)(LET). However, tissue equivalent proportional counters (TEPC) measure the average quality factors as a function of lineal energy (y), Q(sub ave)(Y). A model of the TEPC response for charged particles considers energy deposition as a function of impact parameter from the ion s path to the volume, and describes the escape of energy out of sensitive volume by delta-rays and the entry of delta rays from the high-density wall into the low-density gas-volume. A common goal for operational detectors is to measure the average radiation quality to within accuracy of 25%. Using our TEPC response model and the NASA space radiation transport model we show that this accuracy is obtained by a properly calibrated TEPC. However, when the individual contributions from trapped protons and galactic cosmic rays (GCR) are considered; the average quality factor obtained by TEPC is overestimated for trapped protons and underestimated for GCR by about 30%, i.e., a compensating error. Using TEPC's values for trapped protons for Q(sub ave)(y), we obtained average quality factors in the 2.07-2.32 range. However, Q(sub ave)(LET) ranges from 1.5-1.65 as spacecraft shielding depth increases. The average quality factors for trapped protons on STS-89 demonstrate that the model of the TEPC response is in good agreement with flight TEPC data for Q(sub ave)(y), and thus Q(sub ave)(LET) for trapped protons is overestimated by TEPC. Preliminary comparisons for the complete GCR spectra show that Q(sub ave)(LET) for GCR is approximately 3.2-4.1, while TEPC measures 2.9-3.4 for QQ(sub ave)(y), indicating that QQ(sub ave)(LET) for GCR is underestimated by TEPC.

Kim, Myung-Hee Y.↗
DOE OSTI2014

Controlling ion fluxes during reactive sputter-deposition of SnO{sub 2}:F

Magnetron sputtering of fluorine-doped tin oxide (FTO) is a scalable deposition method for large-area transparent conducting films used in fenestration, photovoltaics, and other applications. The electrical conductivity of sputtered FTO is, however, lower than that of spray-pyrolized FTO because of the ion damage induced by high energy ions leading to a reduction of the crystal quality in sputtered FTO films. In this study, various ion species present during the reactive sputtering of a metallic tin target in a mixed Ar/O{sub 2}/CF{sub 4} atmosphere are systematically characterized by energy and mass spectrometry, and possible ways of controlling the ion fluxes are explored. Ion energy distribution functions (IEDFs) of the negative ions F{sup −} and O{sup −} exhibit large peaks at an energy corresponding to the full target voltage. Although the applied partial pressure of CF{sub 4} is about 1/30 than that of O{sub 2}, the obtained IEDFs of F{sup −} and O{sup −} have comparable peak height, which can be attributed to a higher electronegativity of F. The IEDFs of positively charged O{sup +}, O{sub 2}{sup +}, Ar{sup +}, and Sn{sup +} species have their peaks around 2–8 eV. To control ion fluxes a solenoid or permanent magnets were placed between the target and the mass spectrometer. The flux of positive ions could be varied by several orders of magnitude as a function of the applied current through the solenoid, whereas the high-energy (>100 eV) negative F{sup −} and O{sup −} ions were not notably deflected. By using permanent magnets with the B-field orthogonal to the ion trajectory, the flux of O{sup −} ions could be decreased by two orders and the exposure to the high-energy F{sup −} ions was completely suppressed.

75 CONDENSED MATTER PHYSICS, SUPERCONDUCTIVITY AND↗
DOE OSTI2025

Data-Driven Recommendation of Optimal Tuning Scheme for Range-Separated Hybrid Functionals in Solution-Phase UV/Vis Absorption Energy Prediction

Time-dependent density functional theory (TDDFT) combined with range-separated hybrid (RSH) functionals and a tuned range-separation parameter γ offers a computationally economical approach for high-throughput excited- state property predictions. The γ-tuning procedure in the gas phase is well established. However, no agreement on the best γ- tuning procedure has been made when considering the solvent effect with implicit solvent models like the polarizable continuum model (PCM). To answer that question, this study created a diverse dataset with 937 molecules with experimental solutionphase UV/vis absorption spectra. Three γ-tuning methods, the gasphase γ-tuning (GPγT), the partial vertical γ-tuning (PVγT), and the strict vertical γ-tuning (SVγT), were evaluated for the ωPBEh functional over the entire dataset. Additional benchmarks are done for the optimally tuned screened range-separated hybrid combined with the PCM approach (SRSH-PCM) and the solvation-mediated tuning procedure (sol-med-OT). Our findings revealed that the optimal γ-values obtained by the PVγT and the SVγT are significantly smaller than the GPγT. This trend holds consistently across all molecules in our dataset, and we explained the origin of this phenomenon. TDDFT calculations with PVγTand SVγT-tuned γ-values and default global Fock exchange fraction achieve superior performance compared to those using GPγTtuned or default γ and slightly outperform SRSH-PCM and sol-med-OT with similar or lesser computational cost. Furthermore, we found that the smaller γ-values from SVγT captured the expected 1/(εR) asymptotic behavior in the solution phase, resulting in accurate prediction of solution-phase CT excitations, consistent with the screened asymptote behavior encoded in SRSH-PCM. These results show that SVγT is the best scheme for high-throughput UV/vis absorption spectrum calculations using the ωPBEh functional from a data-driven perspective.

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗
DOE OSTI2012

Propagation of spectral functions and dilepton production at SIS energies

The time evolution of vector meson spectral functions is studied within a BUU-type transport model. Applications focus on {rho} and {omega} mesons being important pieces for the interpretation of the dielectron invariant mass spectrum. Since the evolution of the spectral functions is driven by the local density, the inmedium modifications turn out to compete, in this approach, with the known vacuum contributions.

72 PHYSICS OF ELEMENTARY PARTICLES AND FIELDS↗
NASA NTRS1986

Meson multiplicity versus energy in relativistic nucleus-nucleus collisions

A systematic study of meson multiplicity as a function of energy at energies up to 100 GeV/u in nucleus-nucleus collisions has been made, using cosmic-ray data in nuclear emulsion. The data are consistent with simple nucleon-nucleon superposition models. Multiplicity per interacting nucleon in AA collisions does not appear to differ significantly from pp collisions.

Atwater, T. W.↗