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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 667 records · Page 37
All sourcesNASA NTRSDOE OSTI
DOE OSTI2015

Counterintuitive electron localisation from density-functional theory with polarisable solvent models

Exploration of the solvated electron phenomena using density-functional theory (DFT) generally results in prediction of a localised electron within an induced solvent cavity. However, it is well known that DFT favours highly delocalised charges, rendering the localisation of a solvated electron unexpected. We explore the origins of this counterintuitive behaviour using a model Kevan-structure system. When a polarisable-continuum solvent model is included, it forces electron localisation by introducing a strong energetic bias that favours integer charges. This results in the formation of a large energetic barrier for charge-hopping and can cause the self-consistent field to become trapped in local minima thus converging to stable solutions that are higher in energy than the ground electronic state. Finally, since the bias towards integer charges is caused by the polarisable continuum, these findings will also apply to other classical polarisation corrections, as in combined quantum mechanics and molecular mechanics (QM/MM) methods. The implications for systems beyond the solvated electron, including cationic DNA bases, are discussed.

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗
NASA NTRS1984

Quenching of the beam-plasma instability by 3-D spectra of large scale density fluctuations

A model is presented to explain the highly variable yet low level of Langmuir waves measured in situ by spacecraft when electron beams associated with Type III solar bursts are passing by; the low level of excited waves allows the propagation of such streams from the Sun to well past 1 AU without catastrophic energy losses. The model is based, first, on the existence of large scale density fluctuations that are able to efficiently diffuse small k beam unstable Langmuir waves in phase space, and, second, on the presence of a significantly isotropic nonthermal tail in the distribution function of the background electron population, which is capable of stabilizing larger k modes. The strength of the model lies in its ability to predict various levels of Langmuir waves depending on the parameters. This feature is consistent with the high variability actually observed in the measurements.

Muschietti, L.↗
DOE OSTI2025

2D photofragmentation LIF imaging of H 2 O 2 and HO 2 in the effluent of an atmospheric-pressure plasma jet: effects of solid and liquid interfaces

Two-dimensional (2D) absolute measurements of hydrogen peroxide (H 2 O 2 ) and approximations of the hydroperoxyl radical (HO 2 ) in the effluent of a COST Reference Microplasma Jet operated with a He/H 2 O feed gas are presented. Gas-phase densities are mapped using photofragmentation laser-induced fluorescence (PF-LIF) under three boundary conditions: open effluent, a solid target, and a liquid target. A novel method is presented for separating PF-LIF signals from H 2 O 2 and HO 2 using comparative measurements in oxygen-rich and oxygen-free environments to exploit the preferential formation of HO 2 in the presence of molecular oxygen. This separation strategy is supported by results from a plug-flow plasma chemistry model. Measured densities agree closely with model predictions in both magnitude and trend, while the 2D experimental distributions provide additional insight into the spatial dependencies of these species. In particular, the results show distinct differences in species transport depending on the target type: solid surfaces induce lateral deflection and reduced centerline densities, whereas liquid interfaces promote axial accumulation and higher near-axis concentrations.

atmospheric-pressure plasma jet (APPJ)↗
DOE OSTI2023

On the importance of three-dimensional modeling for high-energy-density physics experiments

Laser-driven cylindrical implosion experiments enable direct measurements of hydrodynamic instability growth in convergent geometries, providing a wealth of validation data in the high-energy-density regime. These experiments are designed to be nearly axially invariant, allowing for modeling with complementary two-dimensional slices of the cylinder. Two distinct hydrodynamics codes are employed to model a subset of these experiments, and the results are shown to be in very good agreement with each other and the available experimental data. While this 2D modeling approach adequately captures most of the physics of the implosion and ensuing instability growth, there are crucial aspects from the three-dimensional nature of the experiments that are missed in 2D. The first fully 3D simulations of these experiments are presented, and small but significant differences are found to arise from both the axial and azimuthal non-uniformity in the laser drive. Recent experimental results confirming the drive asymmetry are discussed.

70 PLASMA PHYSICS AND FUSION TECHNOLOGY↗
NASA NTRS1973

Observations of the Helium II 304-A and Helium I 584-A atmospheric dayglow radiation.

Two photometers with bandpasses of 170 to 500 and 170 to 800 A were employed to observe dayglow emissions in the extreme ultraviolet (EUV) over an altitude range of 90 to 186 km. The emissions observed with these photometers are identified as resonantly scattered He I 584-A and He II 304-A radiations. At 186 km, 209 plus or minus 70 rayleighs of 584-A and 9.3 plus or minus 3.1 rayleighs of 304-A radiation were measured. These observations are compared with theoretical calculations of resonance scattering of solar emissions from geocoronal He and He(+). Using the Jacchia (1971) atmospheric model for He, it is found that the observed brightness of the 584-A emission requires that the solar 584-A line width be 0.014 plus or minus 0.004 A. In this model the maximum overhead brightness of 584-A dayglow would occur at 900 km, and its magnitude would be 1.9 plus or minus 0.6 kR. The authors' observation of 304-A brightness requires that the overhead column density of the He(+) ions be 4.2 x 10 to the 11th ions/sq cm column. This value is consistent with a constant-density plasmasphere model with a He(+) ion density of 320 ions/cu cm in the plasmasphere.

Kumar, S.↗
DOE OSTI2016

Structure and energetics of interlayer dislocations in bilayer graphene

We present a general hybrid model based upon the continuum generalized Peierls-Nabarro model (with density functional theory parametrization) to describe interlayer dislocations in bilayer systems. In this model, the bilayer system is divided into two linear elastic 2D sheets. The strains in each sheet can be relaxed by both elastic in-plane deformation and out-of-plane buckling; this deformation is described via classical linear elastic thin plate theory. The interlayer bonding between these two sheets is described by a three-dimensional generalized stacking-fault energy (GSFE) determined from first principle calculations and based upon the relative displacement between the sheets. The structure and energetics of various interlayer dislocations in bilayer graphene was determined by minimizing the elastic and bonding energy with respect to all displacements. The dislocations break into partials, and pronounced buckling is observed at the partial dislocation locations to relax the strain induced by their edge components. Here, the partial dislocation core width is reduced by buckling. An analytical model is also developed based upon the results obtained in numerical simulation. We develop an analytical model for the bilayer structure and energy and show that these predictions are in excellent agreement with the numerical results.

75 CONDENSED MATTER PHYSICS, SUPERCONDUCTIVITY AND↗
NASA NTRS2012

Mapping the Milky Way Galaxy with LISA

Gravitational wave detectors in the mHz band (such as the Laser Interferometer Space Antenna, or LISA) will observe thousands of compact binaries in the galaxy which can be used to better understand the structure of the Milky Way. To test the effectiveness of LISA to measure the distribution of the galaxy, we simulated the Close White Dwarf Binary (CWDB) gravitational wave sky using different models for the Milky Way. To do so, we have developed a galaxy density distribution modeling code based on the Markov Chain Monte Carlo method. The code uses different distributions to construct realizations of the galaxy. We then use the Fisher Information Matrix to estimate the variance and covariance of the recovered parameters for each detected CWDB. This is the first step toward characterizing the capabilities of space-based gravitational wave detectors to constrain models for galactic structure, such as the size and orientation of the bar in the center of the Milky Way

McKinnon, Jose A.↗
DOE OSTI2025

Modeling of the high column density systems in the Lyman-Alpha forest

The Lyman-α forests observed in the spectra of high-redshift quasars can be used as a tracer of the cosmological matter density to study baryon acoustic oscillations (BAO) and the Alcock-Paczynski effect. Extraction of cosmological information from these studies requires modeling of the forest correlations. While the models depend most importantly on the bias parameters of the intergalactic medium (IGM), they also depend on the numbers and characteristics of high-column-density systems (HCDs) ranging from Lyman-limit systems with column densities log N HI /1cm -2 > 17 to damped Lyman-α systems (DLAs) with log N HI /1cm -2 > 20.2. These HCDs introduce broad damped absorption characteristic of a Voigt profile. Consequently they imprint a component on the power spectrum whose modes in the radial direction are suppressed, leading to a scale-dependent bias. Using mock data sets of known HCD content, we test a model that describes this effect in terms of the distribution of column densities of HCDs, the Fourier transforms of their Voigt profiles and the bias of the halos containing the HCDs. Our results show that this physically well-motivated model describes the effects of HCDs with an accuracy comparable to that of the ad-hoc models used in published forest analyses. We also discuss the problems of applying the model to real data, where the HCD content and their bias is uncertain.

Lyman alpha forest↗
DOE OSTI2021

Sensitivity of cellular automata grain structure predictions for high solidification rates

Understanding as-solidified grain structure development during constrained (G 0) alloy solidification conditions is a necessary component of understanding the larger process-microstructure relationships during additive manufacturing (AM) processing. This study applies a cellular automata (CA) model, for static solidification velocities and thermal gradients on the order of those expected in AM melt pools, to investigate grain shape development across ranges of input parameters governing temperature field evolution, nucleation, and growth. Variation in nucleated grain shape from columnar to equiaxed as a function of thermal gradient and nucleation density is modeled with CA and verified against the established transition model of Hunt and Gaumann. Furthermore, while thermal conditions and nucleation density are shown to have the largest roles on microstructure development, the sensitivity of grain structure was very unevenly distributed across parameter space. In particular, it was found that microstructure is very sensitive to mean nucleation undercooling and the interfacial response function in process space regimes near grain structure transitions, but entirely controlled by a combination of thermal gradient, solidification velocity, and nucleation density away from such transitions. The understanding of grain shape sensitivity obtained through CA modeling, particularly at large thermal gradient and nucleation density, will be necessary for accurate microstructure prediction during the extreme processing conditions and large input parameter uncertainty common to AM.

36 MATERIALS SCIENCE↗
NASA NTRS1932

Airship Model Tests in the Variable Density Wind Tunnel

This report presents the results of wind tunnel tests conducted to determine the aerodynamic characteristics of airship models. Eight Goodyear-Zeppelin airship models were tested in the original closed-throat tunnel. After the tunnel was rebuilt with an open throat a new model was tested, and one of the Goodyear-Zeppelin models was retested. The results indicate that much may be done to determine the drag of airships from evaluations of the pressure and skin-frictional drags on models tested at large Reynolds number.

Abbott, Ira H↗
DOE OSTI2021

Hydrodechlorination of 1,2-Dichloroethane on Platinum Catalysts: Insights from Reaction Kinetics Experiments, Density Functional Theory, and Microkinetic Modeling

Catalytic hydrodechlorination is a promising strategy for treating industrial 1,2-dichloroethane wastes, for which Pt and Pt-based alloy catalysts are widely used. Here, we performed a detailed mechanistic study for 1,2-dichloroethane hydrodechlorination on Pt using a synergistic approach combining density functional theory (DFT) calculations, reaction kinetics experiments, and microkinetic modeling. Using planewave DFT calculations, we evaluated the reaction energy and activation energy barrier of each elementary step involved in the reaction network on Pt(111). The calculated energetics were then incorporated into a comprehensive mean-field microkinetic model accounting for a total of 65 elementary steps. The model-predicted reaction rates were compared with the results from our reaction kinetics experiments on SiO2-supported Pt catalysts. Our results indicated that the hydrodechlorination of 1,2-dichloroethane on Pt(111) starts with a H-removal step; then, it proceeds through a sequence of alternating dechlorination and dehydrogenation steps until vinylidene (CH 2 C*) is formed; finally, CH 2 C* is hydrogenated to the final product, ethane, sequentially via vinyl (CH 2 CH*), ethylene, and ethyl (CH 3 CH 2 *) intermediates. After model parameter adjustments, we achieved good agreement between our theoretical model and experimental results; the adjustments to the calculated parameters are consistent with the typically anticipated coverage effects. Furthermore, our study offers valuable mechanistic insights, which are useful for improving catalysts for this chemistry.

1,2-dichloroethane↗
DOE OSTI2022

Nonconventional NMR Spin-Coupling Constants in Oligosaccharide Conformational Modeling: Structural Dependencies Determined from Density Functional Theory Calculations

Nonconventional NMR spin-coupling constants were investigated to determine their potential as conformational constraints in MA’AT modeling of the O-glycosidic linkages of oligosaccharides. Four ( 1 J C1',H1' , 1 J C1',C2' , 2 J C1',H2' , and 2 J C2',H1' ) and eight ( 1 J C4,H4 , 1 J C3,C4 , 1 J C4,C5 , 2 J C3,H4 , 2 J C4,H3 , 2 J C5,H4 , 2 J C4,H5 , and 2 J C3,C5 ) spin-couplings in methyl β-d-galactopyranosyl-(1→4)-β-d-glucopyranoside (methyl β-lactoside) were calculated using density functional theory (DFT) to determine their dependencies on O-glycosidic linkage C–O torsion angles, $\phi$ and ψ, respectively. Long-range 4 J H1',H4 was also examined as a potential conformational constraint of either $\phi$ or ψ. Secondary effects of exocyclic (hydroxyl) C–O bond rotation within or proximal to these coupling pathways were investigated. Based on the findings of methyl β-lactoside, analogous J-couplings were studied in five additional two-bond O-glycosidic linkages [βGlcNAc-(1→4)-βMan, 2-deoxy-βGlc-(1→4)-βGlc, αMan-(1→3)-βMan, αMan-(1→2)-αMan, and βGlcNAc(1→2)-αMan] to determine whether the coupling behaviors observed in methyl β-lactoside were more broadly observed. Of the 13 nonconventional J-couplings studied, 7 exhibit properties that may be useful in future MA’AT modeling of O-glycosidic linkages, none of which involve coupling pathways that include the linkage C–O bonds. The findings also provide new insights into the general effects of exocyclic C–O bond conformation on the magnitude of experimental spin-couplings in saccharides and other hydroxyl-containing molecules.

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

Linking density functional and mode coupling models for supercooled liquids

We compare predictions from two familiar models of the metastable supercooled liquid, respectively, constructed with thermodynamic and dynamic approaches. In the so called density functional theory the free energy F[ρ] of the liquid is a functional of the inhomogeneous density ρ(r). The metastable state is identified as a local minimum of F[ρ]. The sharp density profile characterizing ρ(r) is identified as a single particle oscillator, whose frequency is obtained from the parameters of the optimum density function. On the other hand, a dynamic approach to supercooled liquids is taken in the mode coupling theory (MCT) which predict a sharp ergodicity-non-ergodicity transition at a critical density. The single particle dynamics in the non-ergodic state, treated approximately, represents a propagating mode whose characteristic frequency is computed from the corresponding memory function of the MCT. The mass localization parameters in the above two models (treated in their simplest forms) are obtained, respectively, in terms of the corresponding natural frequencies depicted and are shown to have comparable magnitudes.

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

Generative Adversarial Networks and Mixture Density Networks-Based Inverse Modeling for Microstructural Materials Design

Abstract There are two broad modeling paradigms in scientific applications: forward and inverse. While forward modeling estimates the observations based on known causes, inverse modeling attempts to infer the causes given the observations. Inverse problems are usually more critical as well as difficult in scientific applications as they seek to explore the causes that cannot be directly observed. Inverse problems are used extensively in various scientific fields, such as geophysics, health care and materials science. Exploring the relationships from properties to microstructures is one of the inverse problems in material science. It is challenging to solve the microstructure discovery inverse problem, because it usually needs to learn a one-to-many nonlinear mapping. Given a target property, there are multiple different microstructures that exhibit the target property, and their discovery also requires significant computing time. Further, microstructure discovery becomes even more difficult because the dimension of properties (input) is much lower than that of microstructures (output). In this work, we propose a framework consisting of generative adversarial networks and mixture density networks for inverse modeling of structure–property linkages in materials, i.e., microstructure discovery for a given property. The results demonstrate that compared to baseline methods, the proposed framework can overcome the above-mentioned challenges and discover multiple promising solutions in an efficient manner.

36 MATERIALS SCIENCE↗
NASA NTRS1995

On Ba(+) production in the CRIT 2 experiment

Analysis of partical data from the CRIT 2 experiment, studying Alfven's critical ionization velocity (CIV) effect, shows that the density of newly created ions (presumably Ba(+) from the shaped-charge beam) is consistent with the increase in total plasma density measured by the independent RF plasma probe on board (Swenson et al., 1990) at the most active time period. We model this ion production using the measured electron flux data and the neutral barium model of Stenbaek-Nielsen et al. (1990a). To identify the main source mechanisms which may contribute most to the barium ionization, a simple model for the barium ion density at the payload location is developed based on Liouvilles theorem. We estimate that the electron impact ionization is responsible for 90% of the barium ion production observed by CRIT 2 in the first release and up to 45% in the second release. By employing a two-state approximation calculation (Rapp and Francis, 1962), the Ba-O(+) charge exchange cross section is found to range from about 2.0 X 10(exp -17) sq cm at a velocity of 4 km/s to 2.0 X 10(exp -15) sq cm at a velocity of 20 km/s. This result suggests that the Ba-O(+) charge exchange is probably dominant among all the non-CIV ionization processes. By considering the charge exchange process in our density model, the barrium ion densities are calculated for the two releases on CRIT II. The comparison between the model results and the observed data is found to be resonably consistent if the cross sections, as calculated above, are multiplied by 0.3 for the first release and 1.0 for the second release. Our result suggests that the charge exchange process could be the most important non-CIV ionization mechanism in the CRIT II experiment and it should be considered carefully case by case in CIV experiments.

Liou, K.↗
DOE OSTI2020

Structure of chalcogen overlayers on Au(111): Density functional theory and lattice-gas modeling

Ordering of different chalcogens, S, Se, and Te, on Au(111) exhibit broad similarities but also some distinct features, which must reflect subtle differences in relative values of the long-range pair and many-body lateral interactions between adatoms. We develop lattice-gas (LG) models within a cluster expansion framework, which includes about 50 interaction parameters. These LG models are developed based on density functional theory (DFT) analysis of the energetics of key adlayer configurations in combination with the Monte Carlo (MC) simulation of the LG models to identify statistically relevant adlayer motifs, i.e., model development is based entirely on theoretical considerations. The MC simulation guides additional DFT analysis and iterative model refinement. Given their complexity, development of optimal models is also aided by strategies from supervised machine learning. The model for S successfully captures ordering motifs over a broader range of coverage than achieved by previous models, and models for Se and Te capture the features of ordering, which are distinct from those for S. More specifically, the modeling for all three chalcogens successfully explains the linear adatom rows (also subtle differences between them) observed at low coverages of ~0.1 monolayer. The model for S also leads to a new possible explanation for the experimentally observed phase with a (5 × 5)-type low energy electron diffraction (LEED) pattern at 0.28 ML and to predictions for LEED patterns that would be observed with Se and Te at this coverage.

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗
DOE OSTI2024

Tip‐Enhanced Imaging and Control of Infrared Strong Light‐Matter Interaction

Optical antenna resonators enable control of light‐matter interactions on the nano‐scale via electron–photon hybrid states in strong coupling. Specifically, mid‐infrared (MIR) nano‐antennas coupled to saturable intersubband transitions in multi‐quantum‐well (MQW) semiconductor heterostructures allow for the coupling strength to be tuned through antenna resonance and field intensity. Here, in this study, tip‐enhanced nano‐scale variation of antenna‐MQW coupling across the antenna is demonstrated, with a spatially‐dependent coupling strength $g_{\textrm{aq}}$ varying from 73 (strong coupling) to 24 cm -1 (weak coupling). This behavior is modeled based on the spatially dependent local constructive and destructive interference between tip and antenna fields. Using a quantum‐mechanical density‐matrix model of the MQW system with its designed values of transition dipole moment, doping density, and population decay time, the picosecond IR pulse coupling to intersubband transitions and the associated tip induced strong‐field saturation effects are described. These results present a new regime of nonlinear IR light‐matter control based on the dynamic manipulation of quantum hybrid states on the nanoscale and in the infrared, with a perspective regarding extension to molecular vibrations.

Wang, Yueying↗