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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 1,117 records · Page 62
All sourcesNASA NTRSDOE OSTI
DOE OSTI2017

Generation of circularly polarized XUV and soft-x-ray high-order harmonics by homonuclear and heteronuclear diatomic molecules subject to bichromatic counter-rotating circularly polarized intense laser fields

Recently, studies of bright circularly polarized high-harmonic beams from atoms in the soft-x-ray region as a source for x-ray magnetic circular dichroism measurement in a tabletop-scale setup have received considerable attention. In this paper, we address the problem with molecular targets and perform a detailed quantum study of H 2 +, CO, and N 2 molecules in bichromatic counter-rotating circularly polarized laser fields where we adopt wavelengths (1300 and 790 nm) and intensities (2 × 10 14 W/cm 2 ) reported in a recent experiment [Proc. Natl. Acad. Sci. USA 112, 14206 (2015)]. Our treatment of multiphoton processes in homonuclear and heteronuclear diatomic molecules is nonperturbative and based on the time-dependent density-functional theory for multielectron systems. The calculated radiation spectrum contains doublets of left and right circularly polarized harmonics with high-energy photons in the XUV and soft-x-ray ranges. Overall, our results reveal intriguing and substantially different nonlinear optical responses for homonuclear and heteronuclear diatomic molecules subject to circularly polarized intense laser fields. We study in detail the below- and above-threshold harmonic regions and analyze the ellipticity and phase of the generated harmonic peaks.

74 ATOMIC AND MOLECULAR PHYSICS↗
DOE OSTI2017

Electronic properties of a Weyl semimetal in crossed magnetic and electric fields

The study of Weyl semimetals is one of the most challenging problems of condensed matter physics. These materials exhibit interesting properties in a magnetic field. In this work, we investigate the Landau bands and the density of states (DOS) oscillations in a Weyl semimetal in crossed magnetic and electric fields. An expression is obtained for the energy spectrum of the system using the following three different methods: an algebraic approach, a Lorentz shift-based approach, and a quasi-classical approach. It is interesting that the energy spectrum calculated in terms of the quasi-classical approach coincides with the spectrum obtained using the microscopic approaches. An electric field is shown to change the Landau bands radically. In addition, the classical motion of a three-dimensional Dirac fermion in crossed fields is studied. In the case of a Dirac spectrum, the longitudinal (with respect to magnetic field) component of momentum (p{sub z} ǁ H) is shown to be an oscillating function of the magnetic field. When the electric field is v⊥H/c, the Landau levels collapse and the motion becomes fully linear in an unusual manner. In this case, the wavefunction of bulk states vanishes and only states with p{sub z} = 0 are retained. An electric field affects the character of DOS oscillations. An analytical expression is obtained for the quantum capacitance in crossed fields in the cases of strong and weak electric fields. Thus, an electric field is an additional parameter for adjusting the diamagnetic properties of Weyl semimetals.

71 CLASSICAL AND QUANTUM MECHANICS, GENERAL PHYSIC↗
DOE OSTI2019

Multiple colliding laser pulses as a basis for studying high-field high-energy physics

Apart from maximizing the strength of optical electromagnetic fields achievable at high-intensity laser facilities, the collision of several phase-matched laser pulses has been identified theoretically as a trigger of and way to study various phenomena. These range from the basic processes of strong-field quantum electrodynamics to the extraordinary dynamics of the generated electron-positron plasmas. This has paved the way for several experimental proposals aimed at both fundamental studies of matter at extreme conditions and the creation of particle and radiation sources. Because of the unprecedented capabilities of such sources, they have the potential to open up new opportunities for experimental studies in nuclear and quark-gluon physics. We perform here a systematic analysis of different regimes and opportunities achievable with the concept of multiple colliding laser pulses, for both current and upcoming laser facilities. Here, we reveal that several distinct regimes could be within reach of multi-petawatt laser facilities.

72 PHYSICS OF ELEMENTARY PARTICLES AND FIELDS↗
DOE OSTI2016

Thermal effects of groundwater flow through subarctic fens: A case study based on field observations and numerical modeling

Modeling and observation of ground temperature dynamics are the main tools for understanding current permafrost thermal regimes and projecting future thaw. Until recently, most studies on permafrost have focused on vertical ground heat fluxes. Groundwater can transport heat in both lateral and vertical directions but its influence on ground temperatures at local scales in permafrost environments is not well understood. In this paper, we combine field observations from a subarctic fen in the sporadic permafrost zone with numerical simulations of coupled water and thermal fluxes. At the Tavvavuoma study site in northern Sweden, ground temperature profiles and groundwater levels were observed in boreholes. These observations were used to set up one- and two-dimensional simulations down to 2 m depth across a gradient of permafrost conditions within and surrounding the fen. Two-dimensional scenarios representing the fen under various hydraulic gradients were developed to quantify the influence of groundwater flow on ground temperature. Our observations suggest that lateral groundwater flow significantly affects ground temperatures. This is corroborated by modeling results that show seasonal ground ice melts 1 month earlier when a lateral groundwater flux is present. Further, although the thermal regime may be dominated by vertically conducted heat fluxes during most of the year, isolated high groundwater flow rate events such as the spring freshet are potentially important for ground temperatures. Finally, as sporadic permafrost environments often contain substantial portions of unfrozen ground with active groundwater flow paths, knowledge of this heat transport mechanism is important for understanding permafrost dynamics in these environments.

58 GEOSCIENCES↗
NASA NTRS2002

Satellite Studies of Ionospheric Electric Fields and Neutral Winds

We have studied mid- and low-latitude electrodynamic and neutral thermospheric dynamic processes using measurements on board the AE-E, DE-2, and UARS (Upper Atmosphere Research Satellite) satellites, and global convection and general circulation models. These studies have determined the morphology of the equatorial zonal electric fields, the response of equatorial plasma irregularities to magnetospheric disturbances, and the time dependent response of the mid- and low latitude electric fields to magnetospheric disturbances. We have also used extensive F region zonal and meridional wind data obtained by Wind Imaging Interferometer (WINDII) instrument on board the UARS to study the latitudinal dependence of daytime disturbance winds during magnetically disturbed periods and the general characteristics of the global thermospheric disturbance wind system during geomagnetically active periods. This project has supported the PhD thesis research of John Emmert.

Fejer, Bela G.↗
NASA NTRS1990

The 27-28 October 1986 FIRE IFO cirrus case study - Cloud parameter fields derived from satellite data

A cirrus parameter retrieval methodology and the results of its application over the cirrus Intensive Field Observation (IFO) area using data from the Geostationary Operational Environmental Satellite (GOES) taken during the FIRE cirrus case study days, October 27-28, 1986. An impirical cloud bidirectional reflectance model derived from another IFO analysis was combined with a theoretical ice crystal cloud albedo model to estimate visible cloud optical thickness, which was used to derive the cloud infrared emittance. Cloud altitude was adjusted based on the derived emittance and observed temperatures. The approach developed here produced a very reasonable picture of cirrus cloud fields. It was estimated that the cloud-top and cloud-center heights are derived with a precision of about 0.6 km, except in very broken cloud conditions. Cirrus cloud thicknesses were also estimated and it is found that the derived results are comparable to other case study observations.

Minnis, Patrick↗
DOE OSTI2021

Inferring pesticide toxicity to honey bees from a field‐based feeding study using a colony model and Bayesian inference

Abstract Honey bees are crucial pollinators for agricultural crops but are threatened by a multitude of stressors including exposure to pesticides. Linking our understanding of how pesticides affect individual bees to colony‐level responses is challenging because colonies show emergent properties based on complex internal processes and interactions among individual bees. Agent‐based models that simulate honey bee colony dynamics may be a tool for scaling between individual and colony effects of a pesticide. The U.S. Environmental Protection Agency (USEPA) and U.S. Department of Agriculture (USDA) are developing the VarroaPop + Pesticide model, which simulates the dynamics of honey bee colonies and how they respond to multiple stressors, including weather, Varroa mites, and pesticides. To evaluate this model, we used Approximate Bayesian Computation to fit field data from an empirical study where honey bee colonies were fed the insecticide clothianidin. This allowed us to reproduce colony feeding study data by simulating colony demography and mortality from ingestion of contaminated food. We found that VarroaPop + Pesticide was able to fit general trends in colony population size and structure and reproduce colony declines from increasing clothianidin exposure. The model underestimated adverse effects at low exposure (36 µg/kg), however, and overestimated recovery at the highest exposure level (140 µg/kg), for the adult and pupa endpoints, suggesting that mechanisms besides oral toxicity‐induced mortality may have played a role in colony declines. The VarroaPop + Pesticide model estimates an adult oral LD 50 of 18.9 ng/bee (95% CI 10.1–32.6) based on the simulated feeding study data, which falls just above the 95% confidence intervals of values observed in laboratory toxicology studies on individual bees. Overall, our results demonstrate a novel method for analyzing colony‐level data on pesticide effects on bees and making inferences on pesticide toxicity to individual bees.

59 BASIC BIOLOGICAL SCIENCES↗
DOE OSTI2024

On-the-fly machine learned force fields for the study of warm dense matter: Application to diffusion and viscosity of CH

We develop a framework for on-the-fly machine learned force field (MLFF) molecular dynamics (MD) simulations of warm dense matter (WDM). In particular, we employ an MLFF scheme based on the kernel method and Bayesian linear regression, with the training data generated from the Kohn–Sham density functional theory (DFT) using the Gauss spectral quadrature method, within which we calculate energies, atomic forces, and stresses. We verify the accuracy of the formalism by comparing the predicted properties of warm dense carbon with recent Kohn–Sham DFT results in the literature. In so doing, we demonstrate that ab initio MD simulations of WDM can be accelerated by up to three orders of magnitude, while retaining ab initio accuracy. We apply this framework to calculate the diffusion coefficients and shear viscosity of CH at a density of 1 g/cm3 and temperatures in the range of 75 000–750 000 K. We find that the self- and inter-diffusion coefficients and the viscosity obey a power law with temperature, and that the diffusion coefficient results suggest a weak coupling between C and H in CH. In addition, we find agreement within standard deviation with previous results for C and CH but disagreement for H, demonstrating the need for ab initio calculations as presented here.

75 CONDENSED MATTER PHYSICS, SUPERCONDUCTIVITY AND↗
NASA NTRS1965

Studies in the fields of space flight and guidance theory progress report no. 7, 23 jul. 1964 - 1 apr. 1965

The progress reports of NASA-sponsored studies in the areas of space flight and guidance theory are presented. The studies are carried on by several universities and industrial companies. This progress report covers the period from July 23, 1964 to April 1, 1965. The contracts are technically supervised by personnel of the Astrodynamics and Guidance Theory Division, Aero-Astrodynamics Laboratory, Marshall Space Flight Center.

NASA Program↗
DOE OSTI2015

A test on reactive force fields for the study of silica dimerization reactions

We studied silica dimerization reactions in the gas and aqueous phase by density functional theory (DFT) and reactive force fields based on two parameterizations of ReaxFF. For each method (both ReaxFF force fields and DFT), we performed constrained geometry optimizations, which were subsequently evaluated in single point energy calculations using the other two methods. Standard fitting procedures typically compare the force field energies and geometries with those from quantum mechanical data after a geometry optimization. The initial configurations for the force field optimization are usually the minimum energy structures of the ab initio database. Hence, the ab initio method dictates which structures are being examined and force field parameters are being adjusted in order to minimize the differences with the ab initio data. As a result, this approach will not exclude the possibility that the force field predicts stable geometries or low transition states which are realistically very high in energy and, therefore, never considered by the ab initio method. Our analysis reveals the existence of such unphysical geometries even at unreactive conditions where the distance between the reactants is large. To test the effect of these discrepancies, we launched molecular dynamics simulations using DFT and ReaxFF and observed spurious reactions for both ReaxFF force fields. Our results suggest that the standard procedures for parameter fitting need to be improved by a mutual comparative method.

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗
DOE OSTI2017

The Study of Spherical Cores with a Toroidal Magnetic Field Configuration

Observational studies of the magnetic fields in molecular clouds have significantly improved the theoretical models developed for the structure and evolution of dense clouds and for the star formation process as well. The recent observational analyses on some cores indicate that there is a power-law relationship between magnetic field and density in the molecular clouds. In this study, we consider the stability of spherical cores with a toroidal magnetic field configuration in the molecular clouds. For this purpose, we model a spherical core that is in magnetostatic equilibrium. Herein, we propose an equation of density structure, which is a modified form of the isothermal Lane–Emden equation in the presence of the toroidal magnetic field. The proposed equation describes the effect of the toroidal magnetic field on the cloud structure and the mass cloud. Furthermore, we found an upper limit for this configuration of magnetic field in the molecular clouds. Then, the virial theorem is used to consider the cloud evolution leading to an equation in order to obtain the lower limit of the field strength in the molecular cloud. However, the results show that the field strength of the toroidal configuration has an important effect on the cloud structure, whose upper limit is related to the central density and field gradient. The obtained results address some regions of clouds where the cloud decomposition or star formation can be seen.

79 ASTRONOMY AND ASTROPHYSICS↗
DOE OSTI2019

A fast Fourier transform-based mesoscale field dislocation mechanics study of grain size effects and reversible plasticity in polycrystals

A numerical implementation of a non-local polycrystal plasticity theory based on a mesoscale version of the field dislocation mechanics theory (MFDM) of Acharya and Roy (2006) is presented using small-strain elasto-viscoplastic fast Fourier transform-based (EVPFFT) algorithm developed by Lebensohn et al. (2012). In addition to considering plastic flow and hardening only due to SSDs (statistically stored dislocations) as in the classic EVPFFT framework, the proposed method accounts for the evolution of GND (geometrically necessary dislocations) densities solving a hyperbolic-type partial differential equation, and GND effects on both plastic flow and hardening. This allows consideration of an enhanced strain-hardening law that includes the effect of the GND density tensor. The numerical implementation of a reduced version of the MFDM is presented in the framework of the FFT-based augmented Lagrangian procedure of Michel et al. (2001). A Finite Differences scheme combined with discrete Fourier transforms is applied to solve both incompatibility and equilibrium equations. The numerical procedure named MFDM-EVPFFT is used to perform full field simulations of polycrystal plasticity considering different grain sizes and their mechanical responses during monotonic tensile and reversible tension-compression tests. Using Voronoi tessellation and periodic boundary conditions, voxelized representative volume elements (RVEs) with different grain sizes are generated. With MFDM-EVPFFT, a Hall-Petch type scaling law is obtained in contrast with the conventional crystal plasticity EVPFFT. In the case of reversible plasticity, a stronger Bauschinger effect is observed with the MFDM-EVPFFT approach in comparison with conventional EVPFFT. Here, the origin of these differences is analyzed in terms of heterogeneity, GND density and stress evolutions during the compression stage.

36 MATERIALS SCIENCE↗
NASA NTRS1980

Study of intermittent field hardware failure data in digital electronics

The collection and analysis of data concerning intermittent dailures in digital devices was performed using data from a computer design for shipboard usage. The failure data consisted of actual field failures classified by failure mechanisms and their likelihood of having been intermittent, potentially intermittent, or hard. Each class was studies with respect to computer operation in the ranges of 0 to 2,000 hours, 0 to 5, hours, and 0 to 10,000 hours. The study was done at the computer level as well as the microcircuit level. Results indicate that as age increases, the quasi-intermittent failure rate increases and the mean time to failure descreases.

Oneill, E. J.↗