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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 163 records · Page 9
All sourcesNASA NTRSDOE OSTI
DOE OSTI2026

Geometrical optics without singularities: using the ray time as the coordinate space

Geometrical optics (GO) is widely used for reduced modelling of waves in plasmas, but it fails near reflection points, where it predicts a spurious singularity of the wave amplitude. We show how to avoid this singularity by adopting a different representation of the wave equation. Instead of the physical coordinate 𝑥 and the wavevector 𝑘, we use the ray time 𝜏 as the new canonical coordinate and the ray energy ℎ as the associated canonical momentum. To derive the envelope equation in the 𝜏-representation, we construct the Weyl symbol calculus on the (𝜏,ℎ) space and show that the corresponding Weyl symbols are related to their (𝑥,𝑘) counterparts by the Airy transform. This allows us to express the coefficients in the envelope equation through the known properties of the original dispersion operator. When necessary, solutions of this equation can be mapped to the 𝑥-space using a generalised metaplectic transform. However, the field per se might not even be needed in practice. Instead, knowing the corresponding Wigner function usually suffices for linear and quasilinear calculations. As a Weyl symbol itself, the Wigner function can be mapped analytically, using the aforementioned Airy transform. We show that the standard Airy patterns that form in regions where conventional GO fails are successfully reproduced within metaplectic GO (MGO) simply by remapping the field from the 𝜏-space to the 𝑥-space. An extension to mode-converting waves is also presented. This formulation, which we call generalised MGO, can be particularly useful, for example, for reduced modelling of the O–X conversion in inhomogeneous plasma near the critical density, an effect that is important for fusion applications and also occurs in the ionosphere. Overall, MGO can replace GO for any practical purposes, because it better handles cutoffs and is similar otherwise.

plasma waves↗
DOE OSTI2021

Singularities in nearly uniform one-dimensional condensates due to quantum diffusion

Dissipative systems often exhibit wavelength-dependent loss rates. One prominent example is Rydberg polaritons formed by electromagnetically induced transparency, which have long been a leading candidate for studying the physics of interacting photons and also hold promise as a platform for quantum information. In this system, dissipation is in the form of quantum diffusion, i.e., proportional to k 2 (k being the wavevector) and vanishing at long wavelengths as k→0. Here, we show that one-dimensional condensates subject to this type of loss are unstable to long-wavelength density fluctuations in an unusual manner: after a prolonged period in which the condensate appears to relax to a uniform state, local depleted regions quickly form and spread ballistically throughout the system. We connect this behavior to the leading-order equation for the nearly uniform condensate—a dispersive analog to the Kardar-Parisi-Zhang equation—which develops singularities in finite time. Furthermore, we show that the wavefronts of the depleted regions are described by purely dissipative solitons within a pair of hydrodynamic equations, with no counterpart in lossless condensates. We close by discussing conditions under which such singularities and the resulting solitons can be physically realized.

74 ATOMIC AND MOLECULAR PHYSICS↗
NASA NTRS1991

A computer code for multiphase all-speed transient flows in complex geometries. MAST version 1.0

The operation of the MAST code, which computes transient solutions to the multiphase flow equations applicable to all-speed flows, is described. Two-phase flows are formulated based on the Eulerian-Lagrange scheme in which the continuous phase is described by the Navier-Stokes equation (or Reynolds equations for turbulent flows). Dispersed phase is formulated by a Lagrangian tracking scheme. The numerical solution algorithms utilized for fluid flows is a newly developed pressure-implicit algorithm based on the operator-splitting technique in generalized nonorthogonal coordinates. This operator split allows separate operation on each of the variable fields to handle pressure-velocity coupling. The obtained pressure correction equation has the hyperbolic nature and is effective for Mach numbers ranging from the incompressible limit to supersonic flow regimes. The present code adopts a nonstaggered grid arrangement; thus, the velocity components and other dependent variables are collocated at the same grid. A sequence of benchmark-quality problems, including incompressible, subsonic, transonic, supersonic, gas-droplet two-phase flows, as well as spray-combustion problems, were performed to demonstrate the robustness and accuracy of the present code.

Chen, C. P.↗
NASA NTRS1982

A model study of Fuego volcanic aerosol dispersion in the lower stratosphere

A zonally averaged time-dependent primitive equation model is used to simulate the dispersion of both a carbon 14 injection and the volcanic aerosol from the 1974 Fuego eruption. It is noted that both injections occurred at low latitudes to midlatitudes in the Northern Hemisphere. The eddy flux terms, which account for the major portion of the transport in the lower stratosphere of this model, are specified in a manner similar to that of Harwood and Pyle (1975). Comparisons with data underline the ability of the model to simulate the vertical character of the tracer while maintaining reasonable meridional transport times. For the aerosol study, the simulated 1/e decay time at 37 deg N and for the 16- to 21-km altitude region is 9 months, whereas lidar measurements at the same latitude give a decay time of 8 months. The simulated vertical width at half-maximum for the aerosol tracer at 37 deg N and 19 deg N and for 6 months after the event possesses values of 5.0 km and 3.6 km, respectively, whereas the observed lidar values are 4.4 km and 3.0 km, respectively. The tracer transport to the Southern Hemisphere also is in qualitative agreement with the limited data that are available.

Remsberg, E. E.↗
DOE OSTI2023

Analysis of phase stability and chemical segregation in the Mo-V alloys using a generalized embedded atom method potential

A new interatomic potential for the Mo-V system is introduced to facilitate the study of phase stability and mechanical properties at lower temperatures. This potential is based on a generalization of the embedded atom method and includes contributions from embedding energy, explicit two- and three-body interactions and nonlocal many-body interaction terms. The parameters of the potential are optimized by using data from ab initio density functional theory (DFT) calculations. The potential is rigorously validated across a range of physical properties, such as elastic constants, equation of states, phonon dispersion curves, point defect properties and melting temperatures for different compositions. Even though our potential is trained on a small dataset, its accuracy is comparable to available machine learning potentials for Mo and V. Furthermore, our results show that an ordered B2 phase is stable at low temperatures in alloys containing 50% V, but the solid solution phase is stable above 800 K. However, such long-range ordering is not observed in V-rich or Mo-rich alloys. In addition, our results show that V segregates to dislocation cores and grain boundaries.

36 MATERIALS SCIENCE↗
DOE OSTI2025

Development of an interatomic potential for the Ta–Li system

A new interatomic potential for the Ta–Li system is introduced to facilitate the study of phase stability, mechanical properties and non-equilibrium dynamics after Li implantation in Ta. Here, this potential is based on a generalization of the embedded atom method (GEAM) and includes contributions from embedding energy, explicit two- and three-body interactions, and nonlocal many-body interaction terms. The parameters of the potential are optimized using energies and atomic forces for a wide range of configurations obtained from ab initio density functional theory (DFT) calculations. The potential is rigorously validated across a range of physical properties, including elastic constants, equations of state, phonon dispersion curves, point defect properties, and melting temperatures for different compositions. Although our potential is trained on a small dataset, its accuracy is comparable to that of available machine learning potentials for Li and Ta. Our simulations show that at temperatures below 500 K, Li atoms in Ta–Li alloys form clusters separated by Ta-rich domains, and we find no evidence of ordered phase formation. For Li concentrations below a few percent, Li atoms preferentially segregate to surfaces and grain boundaries. However, in alloys containing more than ~10% Li, the accumulation of Li in symmetric-tilt grain boundaries can lead to one of the following effects: formation of amorphous-like regions, changes in grain boundary structural units, or lateral movement of the grain boundary.

GEAM potential↗
DOE OSTI2021

Deep learning of accurate force field of ferroelectric HfO 2

The discovery of ferroelectricity in HfO 2 -based thin films opens up new opportunities for using this silicon-compatible ferroelectric to realize low-power logic circuits and high-density nonvolatile memories. The functional performances of ferroelectrics are intimately related to their dynamic responses to external stimuli such as electric fields at finite temperatures. Molecular dynamics is an ideal technique for investigating dynamical processes on large length and time scales, though its applications to new materials are often hindered by the limited availability and accuracy of classical force fields. Here we present a deep neural network–based interatomic force field of HfO 2 learned from ab initio data using a concurrent learning procedure. The model potential is able to predict structural properties such as elastic constants, equation of states, phonon dispersion relationships, and phase transition barriers of various hafnia polymorphs with accuracy comparable with density functional theory calculations. Here, the validity of this model potential is further confirmed by the reproduction of experimental sequences of temperature-driven ferroelectric-paraelectric phase transitions of HfO 2 with isobaric-isothermal ensemble molecular dynamics simulations. We suggest a general approach to extend the model potential of HfO 2 to related material systems including dopants and defects.

75 CONDENSED MATTER PHYSICS, SUPERCONDUCTIVITY AND↗
NASA NTRS1983

Analysis of the error associated with grid representation of point sources

The steady-state, three-dimensional transport equation for inert pollutant dispersion in the atmosphere is solved analytically to obtain expressions for pollutant concentrations from both a point source and a rectangular area source. The results of this analysis have application to numerical grid models in which the smallest resolvable source is the size of a single grid. The concentrations at ground level along the plume centerline from the two types of sources are in close agreement with each other at distances greater than 10 km downwind when the horizontal dimension of the rectangular source is not less than 100 m. The dimension of the source in the vertical direction is held constant at 50 m. Similar results are obtained for concentrations along the plume centerline at the effective stack height. When the size of the source in the crosswind direction is increased to 1 km, good agreement between the two concentrations is obtained for downwind distances over 60 km for the ground level case and over 140 km for the concentration at stack height level. For the horizontal dimension equal to 10 km, good agreement between the two cases is only obtained at extremely large downwind distances at both the stack height and ground levels.

Karamchandani, P.↗
NASA NTRS1991

Scalar dissipation and mixing in turbulent reacting flows

The mixing term that appears in probability density function-based formulations of the statistical behavior of turbulent reacting flows was studied with the use of direct numerical simulations of an irreversible, second-order, isothermal chemical reaction between initially segregated reactants in decaying, homogeneous turbulence. Three-dimensional, time-dependent pseudospectral calculations with 64-cubed Fourier modes were made as well as were Monte Carlo simulations of the joint concentration pdf equations for coalescence-dispersion (C/D) models. It was found that the development of the scalar microscales depends largely on the initial concentration distributions (both isotropic and nonisotropic distributions were used) and is relatively independent of the reaction rate constant. Joint concentration probability density functions were compared to predictions of D/D models that make use of parameters evaluated from the nonreacting or inert system.

Leonard, Andy D.↗
NASA NTRS1993

Modelling of dispersal and deposition of impact glass spherules from the Cretaceous-Tertiary boundary deposit

The dispersal of glass spherules or tektites from a bolide impact with the Earth is modelled as ballistic trajectories in standard atmosphere. Ballistic dispersal of Cretaceous-Tertiary boundary impact glass spherules found in Haiti and Mimbral, Mexico requires a fireball radius in excess of 50 km but less than 100 km to account for the observed distribution. Glass spherules from 1 and up to 8 mm in diameter have been found at the KT boundary at Beloc in Haiti, at Mimbral, Mexico, and at DSDP Sites 536 and 540 in the Gulf of Mexico corresponding to paleodistances of 600 to 1000 km from the Chicxulub crater. In Haiti the basal and major glass-bearing unit at the KT boundary is attributed to fallout on basis of sedimentologic features. When compared with theoretical and observed dispersal of volcanic ejecta, the grain size versus distance relationship of the KT boundary tektite fallout is extreme, and rules out a volcanic fallout origin. At a comparable distance from source, the KT impact glass spherules are more than an order of mangitude coarser than ejecta of the largest known volcanic events. We model the dispersal of KT boundary impact glass spherules as ballistic ejecta from a fireball generated by the impact of a 10 km diameter bolide. Mass of ejecta in the fireball is taken as twice the bolide mass. Melt droplets are accelerated by gas flow in the fireball cloud, and leave the fireball on ballistic trajectories within the atmosphere, subject to drag, depending on angle of ejection and altitude. The model for ballistic dispersal is based on equations of motion, drag and ablation for silicate spheres in standard atmosphere.

Espindola, J. M.↗
NASA NTRS1996

Comparison of Non-Parabolic Hydrodynamic Simulations for Semiconductor Devices

Parabolic drift-diffusion simulators are common engineering level design tools for semiconductor devices. Hydrodynamic simulators, based on the parabolic band approximation, are becoming more prevalent as device dimensions shrink and energy transport effects begin to dominate device characteristic. However, band structure effects present in state-of-the-art devices necessitate relaxing the parabolic band approximation. This paper presents simulations of ballistic diodes, a benchmark device, of Si and GaAs using two different non-parabolic hydrodynamic formulations. The first formulation uses the Kane dispersion relationship in the derivation of the conservation equations. The second model uses a power law dispersion relation {(hk)(exp 2)/2m = xW(exp Y)}. Current-voltage relations show that for the ballistic diodes considered. the non-parabolic formulations predict less current than the parabolic case. Explanations of this will be provided by examination of velocity and energy profiles. At low bias, the simulations based on the Kane formulation predict greater current flow than the power law formulation. As the bias is increased this trend changes and the power law predicts greater current than the Kane formulation. It will be shown that the non-parabolicity and energy range of the hydrodynamic model based on the Kane dispersion relation are limited due to the binomial approximation which was utilized in the derivation.

Smith, A. W.↗
NASA NTRS1989

Absorbing boundary conditions for second-order hyperbolic equations

A uniform approach to construct absorbing artificial boundary conditions for second-order linear hyperbolic equations is proposed. The nonlocal boundary condition is given by a pseudodifferential operator that annihilates travelling waves. It is obtained through the dispersion relation of the differential equation by requiring that the initial-boundary value problem admits the wave solutions travelling in one direction only. Local approximation of this global boundary condition yields an nth-order differential operator. It is shown that the best approximations must be in the canonical forms which can be factorized into first-order operators. These boundary conditions are perfectly absorbing for wave packets propagating at certain group velocities. A hierarchy of absorbing boundary conditions is derived for transonic small perturbation equations of unsteady flows. These examples illustrate that the absorbing boundary conditions are easy to derive, and the effectiveness is demonstrated by the numerical experiments.

Jiang, Hong↗
NASA NTRS1990

Absorbing boundary conditions for second-order hyperbolic equations

A uniform approach to construct absorbing artificial boundary conditions for second-order linear hyperbolic equations is proposed. The nonlocal boundary condition is given by a pseudodifferential operator that annihilates travelling waves. It is obtained through the dispersion relation of the differential equation by requiring that the initial-boundary value problem admits the wave solutions travelling in one direction only. Local approximation of this global boundary condition yields an nth-order differential operator. It is shown that the best approximations must be in the canonical forms which can be factorized into first-order operators. These boundary conditions are perfectly absorbing for wave packets propagating at certain group velocities. A hierarchy of absorbing boundary conditions is derived for transonic small perturbation equations of unsteady flows. These examples illustrate that the absorbing boundary conditions are easy to derive, and the effectiveness is demonstrated by the numerical experiments.

Jiang, Hong↗
NASA NTRS1970

Dispersion discontinuities of strong collisionless shocks

Linear fluid equations are used to estimate wave train properties of strong collisionless shocks. Fast shocks exhibit several dispersion changes with increasing Mach number. For perpendicular propagation into a finite-beta plasma, an ion cyclotron radius trailing wave train exists only for (M sub F)2 is smaller than 2. Oblique fast shocks have a leading ion inertia wave train if M sub A is smaller than root of M(+)/M(-) cos theta/2 and a trailing electron inertia train if M sub A is greater than root of M(+)/M(-) cos theta/2. If the downstream sound speed exceeds the flow speed, linear wave theory predicts a trailing ion acoustic structure which probably resides within the magnetic shock. For a turbulent shock model in which an effective electron-ion collision frequency exceeds the lower hybrid frequency, ions decouple from the magnetic field; the shock wave train now trails with electron inertia and electron gyroradius lengths. Comparisons of this turbulent model and observations on the earth's bow shock are made.

Coroniti, F. V.↗