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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 91 records · Page 5
All sourcesNASA NTRSDOE OSTI
DOE OSTI2022

Energy balance and Alfvén Mach numbers in compressible magnetohydrodynamic turbulence with a large-scale magnetic field

Energy equipartition is a powerful theoretical tool for understanding astrophysical plasmas. It is invoked, for example, to measure magnetic fields in the interstellar medium (ISM), as evidence for small-scale turbulent dynamo action, and, in general, to estimate the energy budget of star-forming molecular clouds. Here, in this study, we motivate and explore the role of the volume-averaged root-mean-squared (rms) magnetic coupling term between the turbulent, δB , and large-scale, B 0 , fields, $\langle$(δB·B 0 ) 2 $\rangle$$_{V}^{1/2}$. By considering the second moments of the energy balance equations we show that the rms coupling term is in energy equipartition with the volume-averaged turbulent kinetic energy for turbulence with a sub-Alfvénic large-scale field. Under the assumption of exact energy equipartition between these terms, we derive relations for the magnetic and coupling term fluctuations, which provide excellent, parameter-free agreement with time-averaged data from 280 numerical simulations of compressible magnetohydrodynamic (MHD) turbulence. Furthermore, we explore the relation between the turbulent mean field and total Alfvén Mach numbers, and demonstrate that sub-Alfvénic turbulence can only be developed through a strong, large-scale magnetic field, which supports an extremely super-Alfvénic turbulent magnetic field. This means that the magnetic field fluctuations are significantly subdominant to the velocity fluctuations in the sub-Alfvénic large-scale field regime. Throughout our study, we broadly discuss the implications for observations of magnetic fields and understanding the dynamics in the magnetized ISM.

79 ASTRONOMY AND ASTROPHYSICS↗
DOE OSTI2021

Onset of anharmonicity and thermal conductivity in SnSe

The anharmonicity in SnSe is investigated through the analysis of moments of 119Sn nuclear resonant inelastic x-ray scattering and ab initio molecular dynamics calculations. Experimental evidences show that the anharmonic behavior started around 300 K, substantially lower than the usually suggested structural transition at 800 K. Both theory and experiments reveal substantial lifetime broadening and frequency renormalization of the optical phonons. Additionally, thermal conductivities calculated from the temporal energy moment using the Einstein diffusion equation are in good agreement with previous experiments. The abrupt increase of the thermal power near 800 K is driven by an electronic factor and not by the enhanced anharmonicity due to structural change.

75 CONDENSED MATTER PHYSICS, SUPERCONDUCTIVITY AND↗
DOE OSTI2022

Nonextensive hydrodynamics of boost-invariant plasmas

We use quasiparticle anisotropic hydrodynamics to study the non-conformal and non-extensive dynamics of a system undergoing boost-invariant Bjorken expansion. To introduce nonextensivity, we use an underlying Tsallis distribution with a time-dependent nonextensivity parameter q. By taking moments of the quasiparticle Boltzmann equation in the relaxation-time approximation, we obtain dynamical equations which allow us to determine the time evolution of all microscopic parameters including q. We compare numerical solutions for bulk observables obtained using the nonextensive evolution with results obtained using quasiparticle anisotropic hydrodynamics with a Boltzmann distribution function (q → 1). We show that the evolution of the temperature, pressure ratio, and scaled energy density, are quite insensitive to which distribution function is assumed. However, we find significant differences in the early-time evolution of the bulk pressure which are observed for even small deviations from the Boltzmann distribution function. Finally, we discuss the existence of non-conformal hydrodynamic attractors for the longitudinal and transverse pressures, the bulk and shear viscous corrections, and the nonextensivity parameter q.

72 PHYSICS OF ELEMENTARY PARTICLES AND FIELDS↗
DOE OSTI2022

The MP{sub N} method: a new angular discretization method based on piecewise polynomial interfaces fluxes

In transport calculations, it is well known how S{sub N} method is extremely inefficient in problems where the particle physics is dominated by streaming. The ray-effect eventually produced by the insufficient angular discretization, appears to be extremely persistent with respect to the refinement of the angular quadrature. The MP{sub N} method, that relies on continuous angular representation, offers a robust remedy to such an issue. MP{sub N} is based on the decomposition of the unit sphere into solid angles and on a piecewise continuous definition of interface fluxes, which are expanded in polynomials in each solid angle. This allows propagating more than one angular degree of freedom simultaneously while maintaining unaltered the block-diagonal pattern of the displacement plus removal operator. The method is therefore well suited for the flux resolution by means of a conventional sweep algorithm. Furthermore, unlike the S{sub N} method, MP{sub N} does not rely on discrete directions and, thus, on an angular quadrature formula, but rather constructs a set of linear equations solving for the angular moments of the flux for all discrete solid angles within the sweep. MP{sub N} shows an error convergence rate higher than S{sub N} at the expense of an increased size of the coefficient matrices, so of the computational cost. Although MP{sub N} is not free from ray-effect, the latter is effectively mitigated and less persistent with respect to the increase of the angular refinement order. (authors)

22 GENERAL STUDIES OF NUCLEAR REACTORS↗
DOE OSTI2024

Two-moment Neutrino Flavor Transformation with Applications to the Fast Flavor Instability in Neutron Star Mergers

Abstract Multi-messenger astrophysics has produced a wealth of data with much more to come in the future. This enormous data set will reveal new insights into the physics of core-collapse supernovae, neutron star mergers, and many other objects where it is actually possible, if not probable, that new physics is in operation. To tease out different possibilities, we will need to analyze signals from photons, neutrinos, gravitational waves, and chemical elements. This task is made all the more difficult when it is necessary to evolve the neutrino component of the radiation field and associated quantum-mechanical property of flavor in order to model the astrophysical system of interest—a numerical challenge that has not been addressed to this day. In this work, we take a step in this direction by adopting the technique of angular-integrated moments with a truncated tower of dynamical equations and a closure, convolving the flavor-transformation with spatial transport to evolve the neutrino radiation quantum field. We show that moments capture the dynamical features of fast flavor instabilities in a variety of systems, although our technique is by no means a universal blueprint for solving fast flavor transformation. To evaluate the effectiveness of our moment results, we compare to a more precise particle-in-cell method. Based on our results, we propose areas for improvement and application to complementary techniques in the future.

Astronomy & Astrophysics↗
DOE OSTI2020

Perpendicular magnetofluid theory for magnetically confined plasmas in the collisionless limit

Note that the magnetically confined plasmas in thermonuclear fusion turn to be collisionless. Some particles are trapped by the inhomogeneous equilibrium field or by the waves, while some others keep circulating. One cannot expect the charged particles to be collectively localized in space by collisions along the magnetic field lines. Consequently, the fluid parameters relating to the parallel motion, such as parallel fluid velocity, become inadequate. In this paper, the perpendic- ular magnetofluid theory for magnetically confined plasmas in the collisionless limit is developed. It revises Braginskii’s transport theory by releasing the collisional dominance assumption. In the perpendicular direction, the particle spatial localization is solo resulted from the strong magnetic field, while the finite Larmor radius (FLR) effects are taken into account in the next order. In the parallel direction, the particle mobility feature is fully retained by constructing only the per- pendicular moments. Therefore, besides the FLR effects till order O($k$ $^{2}_{⊥}$ $ρ$ $^{2}_{i}$ ), the Landau damping, the trapped particle effects, and other parallel kinetic effects are all kept in the current formalism. Here, k ⊥ is the perpendicular wave number and ρ i is the ion Larmor radius. Here, the theory can be used both for the analytical and numerical studies of magnetically confined plasmas.

70 PLASMA PHYSICS AND FUSION TECHNOLOGY↗
DOE OSTI2025

A Polar Scaling Technique for the Regularization of Strongly Singular and Strongly Near-Singular Helmholtz Surface Integrals Evaluated Over 2-D Domains

The numerical integration of expressions containing strong singularities or strong near-singularities has long been a challenging problem in the electromagnetics community. Much attention has been paid to this problem, as strong $1/R^{{2}}$ singularities routinely appear when implementing electromagnetic simulation techniques like the method of moments (MoM). To date, several techniques, from singularity extraction to singularity cancellation (SC), have been employed to deal with problems that require the evaluation of 2-D strongly singular integrals. However, no single technique has been proposed that can deal with both strong singularities and strong near-singularities in a fully numerical manner for arbitrary 2-D domains. Moreover, it has been claimed that the Helmholtz-type strongly singular integral found in the MoM is convergent in a principal value sense, but this convergence value has yet to be proven mathematically. In this work, we will conduct the convergence proof and introduce a “polar scaling” change of variables method that may be used to evaluate Helmholtz integrals with both strong and weak singularities/near-singularities. The technique is fully numerical and can in principle be applied to any planar or curved polygon and any nonsingular basis function. We will also provide numerical results showing useful convergence behavior for integrals involving both exact and near-singularities.

47 OTHER INSTRUMENTATION↗
DOE OSTI2021

Transition characteristics and electron kinetics in microhollow cathode discharges

We demonstrate the transition characteristics and electron kinetics of microdischarges in a microgap with a cathode having microstructures using two-dimensional particle-in-cell/Monte Carlo collision (2d3v) simulations. It is found that the microdischarge is inside the hollow cavity at lower pressures, forming microhollow cathode discharges (MHCDs), while the dominant discharge moves outside the cavity at higher pressures, locating above the cathode rectangular protrusion tip. The spatial distributions of the microdischarge parameters (e.g., electric potential and electron density) are presented by capturing the transition characteristics. The electron kinetics of the microdischarges are examined based on the moment analysis of the electron Boltzmann equation. The collisional and non-collisional components of the electron power absorption are decomposed, which were seldomly investigated for microdischarges previously. The results provide fundamental insights into MHCD formation with a structured electrode at varying pressure conditions, which could be beneficial for the design and fabrication of microplasma devices in practical applications.

71 CLASSICAL AND QUANTUM MECHANICS, GENERAL PHYSIC↗
DOE OSTI2020

Modeling of the ECCD injection effect on the Heliotron J and LHD plasma stability

The aim of the study is to analyze the stability of the energetic particle modes (EPM) and Alfven Eigenmodes (AE) in Helitron J and LHD plasma if the electron cyclotron current drive (ECCD) is applied. Additionally, the analysis is performed using the code FAR3d that solves the reduced MHD equations describing the linear evolution of the poloidal flux and the toroidal component of the vorticity in a full 3D system, coupled with equations of density and parallel velocity moments for the energetic particle (EP) species, including the effect of the acoustic modes. The Landau damping and resonant destabilization effects are added via the closure relation. The simulation results show that the n = 1 EPM and n = 2 global AE (GAE) in Heliotron J plasma can be stabilized if the magnetic shear is enhanced at the plasma periphery by an increase (co-ECCD injection) or decrease (ctr-ECCD injection) of the rotational transform at the magnetic axis ($\rlap{-} \iota_{0}$). In the ctr-ECCD simulations, the EPM/AE growth rate decreases only below a given $\rlap{-} \iota_{0}$, similar to the ECCD intensity threshold observed in the experiments. In addition, ctr-ECCD simulations show an enhancement of the continuum damping. The simulations of the LHD discharges with ctr-ECCD injection indicate the stabilization of the n = 1 EPM, n = 2 toroidal AE (TAE) and n = 3 TAE, caused by an enhancement of the continuum damping in the inner plasma leading to a higher EP β threshold with respect to the co- and no-ECCD simulations.

70 PLASMA PHYSICS AND FUSION TECHNOLOGY↗
DOE OSTI2021

Study of the Alfven eigenmodes stability in CFQS plasma using a Landau closure model

The aim of this study is to analyze the stability of the Alfven eigenmodes (AE) in the Chinese First Quasi-axisymmetric Stellarator (CFQS). The AE stability is calculated using the code FAR3d that solves the reduced MHD equations to describe the linear evolution of the poloidal flux and the toroidal component of the vorticity in a full 3D system, coupled with equations of density and parallel velocity moment for the energetic particles (EP) species including the effect of the helical couplings and acoustic modes. The Landau damping and resonant destabilization effects are added in the model by a given closure relation. The simulation results indicate the destabilization of n = 1 to 4 AEs by EP during the slowing down process, particularly n = 1 and n = 2 toroidal AEs (TAE), n = 3 elliptical AE (EAE) and n = 4 non circular AE (NAE). If the resonance is caused by EPs with an energy above 17 keV (weakly thermalized EP), n = 2 EAEs and n = 3 NAEs are unstable. On the other hand, EPs with an energy below 17 keV (late thermalization stage) lead to the destabilization of n = 3 and n = 4 TAEs. The simulations for an off-axis NBI injection indicate the further destabilization of n = 2 to 4 AEs although the growth rate of the n = 1 AEs slightly decreases, so no clear optimization trend with respect to the NBI deposition region is identified. In addition, n = 2, 4 helical AE (HAE) are unstable above an EP β threshold. Also, if the thermal β of the simulation increases (higher thermal plasma density) the AE stability of the plasma improves. Overall, the simulations including the effect of the finite Larmor radius and electron-ion Landau damping show the stabilization of the n = 1 to 4 EAE/NAEs as well as a decrease of the growth rate and frequency of the n = 1 to 4 BAE/TAEs.

70 PLASMA PHYSICS AND FUSION TECHNOLOGY↗
DOE OSTI2024

Manufactured solutions for an electromagnetic slot model

The accurate modeling of electromagnetic penetration is an important topic in computational electromagnetics. Electromagnetic penetration occurs through intentional or inadvertent openings in an otherwise closed electromagnetic scatterer, which prevent the contents from being fully shielded from external fields. To efficiently model electromagnetic penetration, aperture or slot models can be used with surface integral equations to solve Maxwell's equations. A necessary step towards establishing the credibility of these models is to assess the correctness of the implementation of the underlying numerical methods through code verification. Surface integral equations and slot models yield multiple interacting sources of numerical error and other challenges, which render traditional code-verification approaches ineffective. In this paper, we provide approaches to separately measure the numerical errors arising from these different error sources for the method-of-moments implementation of the electric-field integral equation with a slot model. Finally, we demonstrate the effectiveness of these approaches for a variety of cases.

71 CLASSICAL AND QUANTUM MECHANICS, GENERAL PHYSIC↗
DOE OSTI2020

Physical, numerical, and computational challenges of modeling neutrino transport in core-collapse supernovae

The proposal that core collapse supernovae are neutrino driven is still the subject of active investigation more than 50 years after the seminal paper by Colgate and White. The modern version of this paradigm, which we owe to Wilson, proposes that the supernova shock wave is powered by neutrino heating, mediated by the absorption of electron-flavor neutrinos and antineutrinos emanating from the proto-neutron star surface, or neutrinosphere. Neutrino weak interactions with the stellar core fluid, the theory of which is still evolving, are flavor and energy dependent. The associated neutrino mean free paths extend over many orders of magnitude and are never always small relative to the stellar core radius. Thus, neutrinos are never always fluid like. Instead, a kinetic description of them in terms of distribution functions that determine the number density of neutrinos in the six-dimensional phase space of position, direction, and energy, for both neutrinos and antineutrinos of each flavor, or in terms of angular moments of these neutrino distributions that instead provide neutrino number densities in the four-dimensional phase-space subspace of position and energy, is needed. In turn, the computational challenge is twofold: (i) to map the kinetic equations governing the evolution of these distributions or moments onto discrete representations that are stable, accurate, and, perhaps most important, respect physical laws such as conservation of lepton number and energy and the Fermi–Dirac nature of neutrinos and (ii) to develop efficient, supercomputer-architecture-aware solution methods for the resultant nonlinear algebraic equations. In this review, we present the current state of the art in attempts to meet this challenge.

79 ASTRONOMY AND ASTROPHYSICS↗
DOE OSTI2025

Imprints of High-Density Nuclear Symmetry Energy on Crustal Fraction of Neutron Star Moment of Inertia

The density dependence of nuclear symmetry energy E sym (ρ) remains the most uncertain aspect of the equation of state (EOS) of supradense neutron-rich nucleonic matter. Utilizing an isospin-dependent parameterization of the nuclear EOS, we investigate the implications of the observational crustal fraction of the neutron star (NS) moment of inertia ΔI/I for the E sym (ρ). We find that symmetry energy parameters significantly influence the ΔI/I, while the EOS of symmetric nuclear matter has a negligible effect. In particular, an increase in the slope L and skewness J sym of symmetry energy results in a larger ΔI/I, whereas an increase in the curvature K sym leads to a reduction in ΔI/I. Moreover, the ΔI/I is shown to have the potential for setting a lower limit of symmetry energy at densities exceeding 3 ρ 0 , particularly when L is constrained to values less than 60 MeV, thereby enhancing our understanding of supradense NS matter.

equation of state↗
DOE OSTI2021

Population balance modeling of polyurethane foam formation with pressure‐dependent growth kernel

Abstract Polyurethane foams are widely used materials often chosen for their useful characteristics such as low thermal conductivity, ease of application, and high strength‐to‐weight ratios. Computational models are needed to predict the dynamics of the flow and expansion, and the resulting material properties, to improve manufacturing processes. In this paper, a model for PMDI, a water‐blown polyurethane foam, is presented. By extending a kinetics‐based approach by adding bubble‐scale information via a population balance equation (PBE) using the quadrature method of moments, we can track bubble size distributions during foaming. We present results from a three‐dimensional computational fluid dynamics model using arbitrary Lagrangian–Eulerian interface tracking implemented in finite element software. The model compares favorably with experimental data, including dynamics, bubble distributions measured by both camera and diffusion wave spectroscopy, and post‐test bubble size from scanning electron microscopy and density measurements from x‐ray computed tomography.

Ortiz, Weston↗
DOE OSTI2026

Rotational memory function of SPC/E water

Memory effects are essential for the dynamics of condensed materials and are responsible for non-exponential relaxation of correlation functions of dynamic variables through the memory function. Memory functions of dipole rotations for water have never been calculated directly from molecular dynamics simulations. We present here calculations of memory functions for single-dipole rotations and for the overall dipole moment of the sample for SPC/E water. The normalized memory functions for single-particle and collective dipole dynamics turn out to be nearly identical. This result validates theories of dielectric spectroscopy in terms of single-particle time correlation functions and the connection between the collective and single-particle relaxation times through the Kirkwood factor. The dielectric function in this formalism contains no new dynamic information that does not exist in the single-dipole correlation function. A short memory time, ≲1 fs, justifies the use of the mathematics of rotational diffusion to describe the dynamics of a single molecular dipole moment in bulk water. Here, an analytical equation for the rotational memory time is derived.

Asthagiri, Dilipkumar N. [Oak Ridge National Labor↗
DOE OSTI2023

Nonresonant coherent amplitude transfer in attosecond four-wave-mixing spectroscopy

Attosecond four-wave mixing (FWM) spectroscopy using an extreme ultraviolet (XUV) pulse and two noncollinear near-infrared (NIR) pulses is employed to measure Rydberg wave packet dynamics resulting from XUV excitation of a 3s electron in atomic argon into a series of autoionizing 3s –1 np Rydberg states ~29 eV. The emitted signals from individual Rydberg states exhibit oscillatory structure and persist well beyond the expected lifetimes of the emitting Rydberg states. These results reflect substantial contributions of longer-lived Rydberg states to the FWM emission signals of each individually detected state. A wave packet decomposition analysis reveals that coherent amplitude transfer occurs predominantly from photoexcited 3s –1 (n + 1) p states to the observed 3s –1 np Rydberg states. The experimental observations are reproduced by time-dependent Schrödinger equation simulations using electronic structure and transition moment calculations. Finally, the theory highlights that coherent amplitude transfer is driven nonresonantly to the 3s –1 np states by the NIR light through 3s –1 (n + 1)s and 3s –1 (n – 1)d dark states during the FWM process.

74 ATOMIC AND MOLECULAR PHYSICS↗
DOE OSTI2026

Computing nuclear response functions with time-dependent coupled-cluster theory

We compute nuclear response functions by solving the time-dependent 𝐴-body Schrödinger equation, recording the time-dependent transition moment and extracting spectral information via Fourier transforms. The solution of the time-dependent many-body problem accounts for correlations on top of the mean field by taking advantage of a time-dependent formulation of coupled-cluster theory. As a validation, we focus on electric dipole transitions in 4 He and 16 O and compare moments of the response function distribution to the results of an equivalent static framework, finding negligible discrepancies. We investigate how proton and neutron densities evolve in time, and we see the traditional picture of soft and giant dipole resonances as collective oscillations of protons and neutrons emerging from our calculations in 16 O and 24 O. Furthermore, this method also allows us to investigate the behavior of the nucleus in the presence of a strong electric field. In that regime, the behavior of the system becomes chaotic. Qualitatively, the spectral information obtained in this limit is in line with previous time-dependent mean-field results.

Ab initio calculations↗
DOE OSTI2021

PYSEQM

PYSEQM is a package for performing semi-empirical quantum mechanical (SEQM) simulations on molecular systems utilizing PyTorch. SEQM simulations determine molecular properties (energy, electron density, dipole moment, ect.) by solving an approximate Schrödinger equation for the motions of electrons in a molecule. The use of PyTorch provides three specific advantages. First, it allows the calculations to be offloaded to GPU accelerators, giving an order of magnitude increase in speed. Second, back propagation is used to get atomic forces (derivative of the total energy with respect to atomic position) at the same computational cost as the energy calculation itself. Finally, the use of PyTorch makes for a natural interface to modern machine learning methods, which can be used to adjust the semi-empirical parameters build into SEQM methods. Additionally, PYSEQM implements various other optimizations for performing quantum mechanics based molecular dynamics, including SP2 for rapid GPU based solution of the self-consistent field algorithm, and the extended Lagrangian method for rapid QM-MD.

Nebgen, Benjamin↗