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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 37 records · Page 2
All sourcesNASA NTRSDOE OSTI
DOE OSTI2022

Gravitational wave modes in matter

Here, a general linear gauge-invariant equation for dispersive gravitational waves (GWs) propagating in matter is derived. This equation describes, on the same footing, both the usual tensor modes and the gravitational modes strongly coupled with matter. It is shown that the effect of matter on the former is comparable to diffraction and therefore negligible within the geometrical-optics approximation. However, this approximation is applicable to modes strongly coupled with matter due to their large refractive index. GWs in ideal gas are studied using the kinetic average-Lagrangian approach and the gravitational polarizability of matter that we have introduced earlier. In particular, we show that this formulation subsumes the kinetic Jeans instability as a collective GW mode with a peculiar polarization, which is derived from the dispersion matrix rather than assumed a priori. This forms a foundation for systematically extending GW theory to GW interactions with plasmas, where symmetry considerations alone are insufficient to predict the wave polarization.

79 ASTRONOMY AND ASTROPHYSICS↗
DOE OSTI2023

Exponential Runge-Kutta Parareal for non-diffusive equations

Parareal is a well-known parallel-in-time algorithm that combines a coarse and fine propagator within a parallel iteration. It allows for large-scale parallelism that leads to significantly reduced computational time compared to serial time-stepping methods. However, like many parallel-in-time methods it can fail to converge when applied to non-diffusive equations such as hyperbolic systems or dispersive nonlinear wave equations. Here, this paper explores the use of exponential integrators within the Parareal iteration. Exponential integrators are particularly interesting candidates for Parareal because of their ability to resolve fast-moving waves, even at the large stepsizes used by coarse propagators. This work begins with an introduction to exponential Parareal integrators followed by several motivating numerical experiments involving the nonlinear Schrödinger equation. These experiments are then analyzed using linear analysis that approximates the stability and convergence properties of the exponential Parareal iteration on nonlinear problems. The paper concludes with two additional numerical experiments involving the dispersive Kadomtsev-Petviashvili equation and the hyperbolic Vlasov-Poisson equation. These experiments demonstrate that exponential Parareal methods offer improved time-to-solution compared to serial exponential integrators when solving certain non-diffusive equations.

97 MATHEMATICS AND COMPUTING↗
DOE OSTI2021

IMEX Runge-Kutta Parareal for Non-diffusive Equations

Parareal is a widely studied parallel-in-time method that can achieve meaningful speedup on certain problems. However, it is well known that the method typically performs poorly on non-diffusive equations. This paper analyzes linear stability and convergence for IMEX Runge-Kutta Parareal methods on non-diffusive equations. By combining standard linear stability analysis with a simple convergence analysis, we find that certain Parareal configurations can achieve parallel speedup on non-diffusive equations. These stable configurations all posses low iteration counts, large block sizes, and a large number of processors. Numerical examples using the nonlinear Schrodinger equation demonstrate the analytical conclusions.

97 MATHEMATICS AND COMPUTING↗
DOE OSTI2021

Toward more mechanistic representations of biogeochemical processes in river networks: Implementation and demonstration of a multiscale model

A recently introduced multiscale model for representing the effects of small-scale hyporheic-zone biogeochemical processes is extended from the reach scale to river network scales. The model uses advection-dispersion-reaction equations for the channel network and one-dimensional advection-reaction subgrid models for the hyporheic zone. We summarize implementation in the integrated surface/subsurface hydrology modeling system Amanzi-ATS. The extension uses topologically defined meshes to represent stream/river networks and associates a hyporheic subgrid model with each channel grid cell. Biogeochemical reaction modeling capability residing in community software is accessed through an application programming interface. The implementation is verified against independent numerical solutions on a single reach. Mesh convergence studies show that commonly used semi-distributed representations can introduce significant spatial discretization error. Denitrification of farm runoff in a subbasin of the Portage River Basin in Ohio, USA is used to demonstrate the general-purpose reactive transport capability.

54 ENVIRONMENTAL SCIENCES↗
DOE OSTI2024

Mean-field equation for phase-modulated optical parametric oscillator

The widely established techniques for the generation of ultrashort optical pulses rely on passive mode locking of lasers, with the output pulse duration and emission spectrum determined by the intrinsic lifetime of laser transition in the gain medium. Due to the instantaneous nature of nonlinear gain, optical parametric oscillators (OPOs) are capable of generating optical radiation in all timescales from continuous-wave (cw) to ultrashort femtosecond regime, if driven by laser pump sources in the corresponding time domain. In the ultrashort timescale, operation of OPOs conventionally relies on mode-locked pump lasers, with the concomitant disadvantages of large footprint and high cost. At the same time, the lack of gain storage mandates the use of synchronous pumping, resulting in increased complexity. In this paper, we present the concept of phase-modulated OPO driven by cw pump laser. The approach overcomes the traditional drawbacks of ultrafast OPOs, enabling femtosecond pulse generation without the need for synchronous pumping, resulting in a simplified, compact, and cost-effective architecture using cw input pump lasers. We derive a mean-field equation for a degenerate χ ( 2 ) OPO driven by a cw laser with intracavity electro-optic modulator (EOM), and also including dispersion compensation. The equation predicts the formation of stable femtosecond pulses ( < 200 fs ) , in both normal and anomalous dispersion regimes, with a controllable repetition rate determined by the frequency of the EOM. The remarkable functionality of the proposed scheme paves the way for the development of an alternative class of widely tunable coherent femtosecond light sources in both bulk and integrated format based on χ ( 2 ) OPOs using cw pump lasers. Published by the American Physical Society 2024

Sanchez, A. D. (ORCID:0000000327630339)↗
DOE OSTI2022

Well-Balanced Second-Order Convex Limiting Technique for Solving the Serre–Green–Naghdi Equations

In this article, we introduce a numerical method for approximating the dispersive Serre–Green–Naghdi equations with topography using continuous finite elements. The method is an extension of the hyperbolic relaxation technique introduced in Guermond et al. (J Comput Phys 450:110809, 2022). It is explicit, second-order accurate in space, third-order accurate in time, and is invariant-domain preserving. It is also well balanced and parameter free. Special attention is given to the convex limiting technique when physical source terms are added in the equations. The method is verified with academic benchmarks and validated by comparison with laboratory experimental data.

97 MATHEMATICS AND COMPUTING↗
DOE OSTI2020

Resonant interaction between dispersive gravitational waves and scalar massive particles

The Klein-Gordon equation is solved in the curved background spacetime created by a dispersive gravitational wave. Unlike solutions of perturbed Einstein equations in vacuum, dispersive gravitational waves do not travel exactly at the speed of light. Consequently, the gravitational wave can resonantly exchange energy with scalar massive particles. Some details of the resonant interaction are displayed in a calculation demonstrating how relativistic particles (modeled by the Klein-Gordon equation), feeding on such gravitational waves, may be driven to extreme energies.

79 ASTRONOMY AND ASTROPHYSICS↗
DOE OSTI2024

Kinetic closures for unmagnetized and magnetized plasmas

Parallel and perpendicular closures with cyclotron resonance effects retained for the five-moment (density, temperature, and flow velocity) fluid equations are derived by solving the kinetic equation with the Bhatnagar–Gross–Krook operator in Fourier space. For parallel propagation, the parallel closures are reduced to those of Ji et al. [Phys. Plasmas 20, 082121 (2013)]. The closures when combined to the fluid equations reproduce the fully kinetic dispersion relation that can be directly derived from the kinetic equation. The closures for the five-moment fluid system can be utilized to derive closures for the extended fluid system, which is demonstrated by deriving closures for the ten-moment system consisting of density, flow velocity, temperature, and viscosity tensor equations.

70 PLASMA PHYSICS AND FUSION TECHNOLOGY↗
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↗
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↗
DOE OSTI2022

Monte-Carlo modeling of phonon thermal transport using DFT-based anisotropic dispersion relations over the full Brillouin zone

In this work, we present a Monte Carlo (MC) approach to solve the phonon Boltzmann transport equation (BTE) in which the anisotropic phonon dispersion relations over the full Brillouin zone (BZ) are used. In this approach, the discretization of the BZ used to compute the phonon relaxation time places constraints on the direction of scattered phonons in the real-space simulation domain. The phonon dispersion and phonon relaxation times are calculated using the density functional theory (DFT) approach. The modified MC approach is validated by a close examination of its ability to simulate phonon transport in both the ballistic and diffusive regimes for multiple materials including GaAs, InAs, ThO 2 , and α-U. In doing so, the phonon thermal conductivities from 100 K to 1000 K are calculated and compared with traditional non-transport solution of the phonon BTE. It is found that the phonon thermal conductivities of α-U and ThO 2 obtained from MC simulations using isotropic dispersion are larger than the values obtained using anisotropic phonon dispersion relations over the full BZ. The effect of phonon-defect scattering on the thermal conductivity of ThO 2 is also studied as an application of the current MC approach and found to agree with previously computed values in the literature. The MC solver developed here has been parallelized as a step to demonstrate its potential to solving computationally intensive phonon thermal transport problems at the mesoscale.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Benchmark of interfacial area concentration approaches for the two-fluid model in gas-dispersed condensing flow

Accurate predictions of interfacial area concentration (IAC) are required for closure of the condensation phase change term. The interfacial area transport equation (IATE) can dynamically predict interfacial area concentration and is increasingly being used in the benchmarking of phase change flows over static based correlations which require a flow regime map. For higher flow regimes, the two-group two-fluid IATE model can separately model the transport of spherical bubbles and cap/slug bubbles. Recently, a modified formulation of the one-group and two-group two-fluid model with interfacial area transport equation was proposed for gas-dispersed condensing flows. Three datasets have been used for validation consisting of condensing two-phase flow data in the unheated section of a vertical annulus with conditions spanning a range of pressures, inlet subcoolings and mass fluxes for benchmarking the various IAC approaches. For bubbly flows, the coupled void transport - IATE simulation results in good agreement in the predictions of the void fraction and the interfacial area concentration under nearly all sixty conditions. Considering the proposed two-group two-fluid IATE model formulation, the group-2 Nusselt number correlation is investigated to account for the appropriate heat transfer length scale for group-2 bubbles. Validation of the proposed two-group two-fluid model against the new dataset shows good agreement with experimental data with significant improvement over the one-group IATE model for conditions with substantial group-2 void fraction throughout the simulation domain.

22 GENERAL STUDIES OF NUCLEAR REACTORS↗
DOE OSTI2020

sta-imex (scripts to investigate stability of IMEX methods)

Set of Matlab scripts to investigate properties of IMEX time stepping methods. Scripts include discretization of a system of linearized equations. One script plots numerical dispersion against analytical dispersion of the system. Another set of scripts uses the system to break it into stiff and non stiff part to investigate stability of Implicit-Explicit Runge-Kutta methods. Scripts are based on Thuburn, J. and Woollings, T. J., Vertical Discretizations for Compressible Euler Equation Atmospheric Models Giving Optimal Representation of Normal Modes , 2005 and Lock, S.-J. and Wood, N. and Weller, H., Numerical analyses of Runge-Kutta implicit-explicit schemes for horizontally explicit, vertically implicit solutions of atmospheric models, 2014 expanding ideas from these two papers. Scripts are used to develop IMEX schemes. SAND2020-12594 M Sandia National Laboratories is a multimission laboratory managed and operated by National Technology & Engineering Solutions of Sandia, LLC, a wholly owned subsidiary of Honeywell International Inc., for the U.S. Department of Energy's National Nuclear Security Administration under contract DE-NA0003525.

Guba, Oksana↗
DOE OSTI2026

Strong-field Driven Sub-cycle Band Structure Modulation and Dephasing Control

In this work, we present measurements of ultrafast electric-field observables in magnesium oxide using a non-resonant nonlinear optical interaction. Using field observables, we show that strong laser fields modulate the band structure on sub-cycle timescales, thereby altering the material’s nonlinear optical response. We perform time-dependent perturbation theory calculations using a field-dependent dispersion relation and semiconductor Bloch equation calculations, both of which agree with experimental observations. Furthermore, we extract pulse decay times from the real-time signal electric field envelope and show sub-cycle control of dephasing times. Our work offers a new perspective on strong-field-driven electron dynamics in solids through electric-field observables. The demonstrated attosecond modulation of the nonlinear response could have important implications for quantum light generation and quantum spectroscopy using nonlinear optical processes.

71 CLASSICAL AND QUANTUM MECHANICS, GENERAL PHYSIC↗