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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 829 records · Page 46
All sourcesNASA NTRSDOE OSTI
DOE OSTI2014

Thermodynamic of fluids from a general equation of state: The molecular discrete perturbation theory

An extensive generalisation of the discrete perturbation theory for molecular multipolar non-spherical fluids is presented. An analytical expression for the Helmholtz free energy for an equivalent discrete potential is given as a function of density, temperature, and intermolecular parameters with implicit shape and multipolar dependence. By varying the intermolecular parameters through their geometrical and multipolar dependence, a set of molecular fluids are considered and their vapor–liquid phase diagrams are tested against available simulation data. Concretely, multipolar and non-polar Kihara and chainlike fluids are tested and it is found that this theoretical approach is able to reproduce qualitatively and quantitatively well the Monte Carlo data for the selected molecular potentials, except near the critical region.

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗
DOE OSTI2014

The critical compressibility factor value: Associative fluids and liquid alkali metals

We show how to obtain the critical compressibility factor Z{sub c} for simple and associative Lennard-Jones fluids using the critical characteristics of the Ising model on different lattices. The results show that low values of critical compressibility factor are correlated with the associative properties of fluids in critical region and can be obtained on the basis of the results for the Ising model on lattices with more than one atom per cell. An explanation for the results on the critical point line of the Lennard-Jones fluids and liquid metals is proposed within the global isomorphism approach.

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗
DOE OSTI2014

A new dipolar potential for numerical simulations of polar fluids on the 4D hypersphere

We present a new method for Monte Carlo or Molecular Dynamics numerical simulations of three-dimensional polar fluids. The simulation cell is defined to be the surface of the northern hemisphere of a four-dimensional (hyper)sphere. The point dipoles are constrained to remain tangent to the sphere and their interactions are derived from the basic laws of electrostatics in this geometry. The dipole-dipole potential has two singularities which correspond to the following boundary conditions: when a dipole leaves the northern hemisphere at some point of the equator, it reappears at the antipodal point bearing the same dipole moment. We derive all the formal expressions needed to obtain the thermodynamic and structural properties of a polar liquid at thermal equilibrium in actual numerical simulation. We notably establish the expression of the static dielectric constant of the fluid as well as the behavior of the pair correlation at large distances. We report and discuss the results of extensive numerical Monte Carlo simulations for two reference states of a fluid of dipolar hard spheres and compare these results with previous methods with a special emphasis on finite size effects.

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗
DOE OSTI2014

Viscous quark-gluon plasma model through fluid QCD approach

A Lagrangian density for viscous quark-gluon plasma has been constructed within the fluid-like QCD framework. Gauge symmetry is preserved for all terms inside the Lagrangian, except for the viscous term. The transition mechanism from point particle field to fluid field, and vice versa, are discussed. The energy momentum tensor that is relevant to the gluonic plasma having the nature of fluid bulk of gluon sea is derived within the model. By imposing conservation law in the energy momentum tensor, shear viscosity appears as extractable from the equation.

72 PHYSICS OF ELEMENTARY PARTICLES AND FIELDS↗
DOE OSTI2015

Formation of large-scale structures with sharp density gradient through Rayleigh-Taylor growth in a two-dimensional slab under the two-fluid and finite Larmor radius effects

Two-fluid and the finite Larmor effects on linear and nonlinear growth of the Rayleigh-Taylor instability in a two-dimensional slab are studied numerically with special attention to high-wave-number dynamics and nonlinear structure formation at a low β-value. The two effects stabilize the unstable high wave number modes for a certain range of the β-value. In nonlinear simulations, the absence of the high wave number modes in the linear stage leads to the formation of the density field structure much larger than that in the single-fluid magnetohydrodynamic simulation, together with a sharp density gradient as well as a large velocity difference. The formation of the sharp velocity difference leads to a subsequent Kelvin-Helmholtz-type instability only when both the two-fluid and finite Larmor radius terms are incorporated, whereas it is not observed otherwise. It is shown that the emergence of the secondary instability can modify the outline of the turbulent structures associated with the primary Rayleigh-Taylor instability.

70 PLASMA PHYSICS AND FUSION TECHNOLOGY↗
DOE OSTI2015

Hybrid (Vlasov-Fluid) simulation of ion-acoustic soliton chain formation and validity of Korteweg de-Vries model

The present paper is devoted to simulation of nonlinear disintegration of a localized perturbation into ion-acoustic solitons train in a plasma with hot electrons and cold ions. A Gaussian initial perturbation is used to model the localized perturbation. For this purpose, first, we reduce fluid system of equations to a Korteweg de-Vries equation by the following well-known assumptions. (i) On the ion-acoustic evolution time-scale, the electron velocity distribution function (EVDF) is assumed to be stationary. (ii) The calculation is restricted to small amplitude cases. Next, in order to generalize the model to finite amplitudes cases, the evolution of EVDF is included. To this end, a hybrid code is designed to simulate the case, in which electrons dynamics is governed by Vlasov equation, while cold ions dynamics is, like before, studied by the fluid equations. A comparison between the two models shows that although the fluid model is capable of demonstrating the general features of the process, to have a better insight into the relevant physics resulting from the evolution of EVDF, the use of kinetic treatment is of great importance.

70 PLASMA PHYSICS AND FUSION TECHNOLOGY↗
DOE OSTI2015

Excess entropy and crystallization in Stillinger-Weber and Lennard-Jones fluids

Molecular dynamics simulations are used to contrast the supercooling and crystallization behaviour of monatomic liquids that exemplify the transition from simple to anomalous, tetrahedral liquids. As examples of simple fluids, we use the Lennard-Jones (LJ) liquid and a pair-dominated Stillinger-Weber liquid (SW{sub 16}). As examples of tetrahedral, water-like fluids, we use the Stillinger-Weber model with variable tetrahedrality parameterized for germanium (SW{sub 20}), silicon (SW{sub 21}), and water (SW{sub 23.15} or mW model). The thermodynamic response functions show clear qualitative differences between simple and water-like liquids. For simple liquids, the compressibility and the heat capacity remain small on isobaric cooling. The tetrahedral liquids in contrast show a very sharp rise in these two response functions as the lower limit of liquid-phase stability is reached. While the thermal expansivity decreases with temperature but never crosses zero in simple liquids, in all three tetrahedral liquids at the studied pressure, there is a temperature of maximum density below which thermal expansivity is negative. In contrast to the thermodynamic response functions, the excess entropy on isobaric cooling does not show qualitatively different features for simple and water-like liquids; however, the slope and curvature of the entropy-temperature plots reflect the heat capacity trends. Two trajectory-based computational estimation methods for the entropy and the heat capacity are compared for possible structural insights into supercooling, with the entropy obtained from thermodynamic integration. The two-phase thermodynamic estimator for the excess entropy proves to be fairly accurate in comparison to the excess entropy values obtained by thermodynamic integration, for all five Lennard-Jones and Stillinger-Weber liquids. The entropy estimator based on the multiparticle correlation expansion that accounts for both pair and triplet correlations, denoted by S{sub trip}, is also studied. S{sub trip} is a good entropy estimator for liquids where pair and triplet correlations are important such as Ge and Si, but loses accuracy for purely pair-dominated liquids, like LJ fluid, or near the crystallization temperature (T{sub thr}). Since local tetrahedral order is compatible with both liquid and crystalline states, the reorganisation of tetrahedral liquids is accompanied by a clear rise in the pair, triplet, and thermodynamic contributions to the heat capacity, resulting in the heat capacity anomaly. In contrast, the pair-dominated liquids show increasing dominance of triplet correlations on approaching crystallization but no sharp rise in either the pair or thermodynamic heat capacities.

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

High precision Hugoniot measurements on statically pre-compressed fluid helium

Here we describe how the capability for statically pre-compressing fluid targets for Hugoniot measurements utilizing gas gun driven flyer plates has been developed. Pre-compression expands the capability for initial condition control, allowing access to thermodynamic states off the principal Hugoniot. Absolute Hugoniot measurements with an uncertainty less than 3% on density and pressure were obtained on statically pre-compressed fluid helium utilizing a two stage light gas gun. Helium is highly compressible; the locus of shock states resulting from dynamic loading of an initially compressed sample at room temperature is significantly denser than the cryogenic fluid Hugoniot even for relatively modest (0.27–0.38 GPa) initial pressures. Lastly, the dynamic response of pre-compressed helium in the initial density range of 0.21–0.25 g/cm3 at ambient temperature may be described by a linear shock velocity (us) and particle velocity (u p ) relationship: u s = C 0 + su p , with C 0 = 1.44 ± 0.14 km/s and s = 1.344 ± 0.025.

71 CLASSICAL AND QUANTUM MECHANICS, GENERAL PHYSIC↗
DOE OSTI2016

Explicit high-order noncanonical symplectic algorithms for ideal two-fluid systems

Here, an explicit high-order noncanonical symplectic algorithm for ideal two-fluid systems is developed. The fluid is discretized as particles in the Lagrangian description, while the electromagnetic fields and internal energy are treated as discrete differential form fields on a fixed mesh. With the assistance of Whitney interpolating forms, this scheme preserves the gauge symmetry of the electromagnetic field, and the pressure field is naturally derived from the discrete internal energy. The whole system is solved using the Hamiltonian splitting method discovered by He et al. [Phys. Plasmas 22, 124503 (2015)], which was been successfully adopted in constructing symplectic particle-in-cell schemes. Because of its structure preserving and explicit nature, this algorithm is especially suitable for large-scale simulations for physics problems that are multi-scale and require long-term fidelity and accuracy. The algorithm is verified via two tests: studies of the dispersion relation of waves in a two-fluid plasma system and the oscillating two-stream instability.

70 PLASMA PHYSICS AND FUSION TECHNOLOGY↗
DOE OSTI2017

A generalized two-fluid picture of non-driven collisionless reconnection and its relation to whistler waves

A generalized, intuitive two-fluid picture of 2D non-driven collisionless magnetic reconnection is described using results from a full-3D numerical simulation. The relevant two-fluid equations simplify to the condition that the flux associated with canonical circulation Q=m e ∇×u e +q e B is perfectly frozen into the electron fluid. In the reconnection geometry, flux tubes defined by Q are convected with the central electron current, effectively stretching the tubes and increasing the magnitude of Q exponentially. This, coupled with the fact that Q is a sum of two quantities, explains how the magnetic fields in the reconnection region reconnect and give rise to strong electron acceleration. The Q motion provides an interpretation for other phenomena as well, such as spiked central electron current filaments. The simulated reconnection rate was found to agree with a previous analytical calculation having the same geometry. Energy analysis shows that the magnetic energy is converted and propagated mainly in the form of the Poynting flux, and helicity analysis shows that the canonical helicity ∫P·Q dV as a whole must be considered when analyzing reconnection. A mechanism for whistler wave generation and propagation is also described, with comparisons to recent spacecraft observations.

70 PLASMA PHYSICS AND FUSION TECHNOLOGY↗
DOE OSTI2018

A simulation method for the phase diagram of complex fluid mixtures

We present that the phase behavior of complex fluid mixtures is of continuing interest, but obtaining the phase diagram from computer simulations can be challenging. In the Gibbs ensemble method, for example, each of the coexisting phases is simulated in a different cell, and ensuring the equality of chemical potentials of all components requires the transfer of molecules from one cell to the other. For complex fluids such as polymers, successful insertions are rare. An alternative method is to simulate both coexisting phases in a single simulation cell, with an interface between them. The challenge here is that the interface position moves during the simulation, making it difficult to determine the concentration profile and coexisting concentrations. In this work, we propose a new method for single cell simulations that uses a spatial concentration autocorrelation function to (spatially) align instantaneous concentration profiles from different snapshots. This allows one to obtain average concentration profiles and hence the coexisting concentrations. We test the method by calculating the phase diagrams of two systems: the Widom-Rowlinson model and the symmetric blends of freely jointed polymer molecules for which phase diagrams from conventional methods are available. Excellent agreement is found, except in the neighborhood of the critical point where the interface is broad and finite size effects are important. Finally, the method is easy to implement and readily applied to any mixture of complex fluids.

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗
DOE OSTI2019

A Landau-fluid closure for arbitrary frequency response

The kinetic Landau-fluid (LF) closure which can be regarded as the exact closure is derived. For Maxwellian plasma, the kinetic closure is the same as Hammett-Perkins closure in static limit and totally the same with Chang-Callen closure. A new LF closure for arbitrary frequency response constructed with harmonic average technique is presented in this paper. This new LF closure bridges the existing LF closures in the low and high frequency limits: it recovers Hammett-Perkins closure when weight coefficient κ = 0 and converges to Chang-Callen closure at high frequency when weight coefficient κ = 1. By picking an appropriate κ, the harmonic average closure contains both nonlocal transport and local transport and the resulting fluid response function of a three moment fluid model well matches the exact kinetic response function within the entire frequency range. On the computational side, a sum of diffusion-convection solves (SDCS) method is developed to facilitate numerical implementation of the harmonic average LF closure. By using SDCS method, good agreement is achieved for the response functions between driven initial-value simulations and matrix eigenvalue calculations within the BOUT++ framework. The harmonic average closure of shifted-Maxwellian is also outlined.

70 PLASMA PHYSICS AND FUSION TECHNOLOGY↗
DOE OSTI2019

High-order two-fluid plasma solver for direct numerical simulations of plasma flows with full transport phenomena

The two-fluid plasma equations for a single ion species, with full transport terms, including temperature and magnetic field dependent ion and electron viscous stresses and heat fluxes, frictional drag force, and ohmic heating terms, have been implemented in the CFDNS code and solved by using sixth-order non-dissipative compact finite differences for plasma flows in several different regimes. In order to be able to fully resolve all the dynamically relevant time and length scales, while maintaining computational feasibility, the assumptions of infinite speed of light and negligible electron inertia have been made. Non-dimensional analysis of the two-fluid plasma equations shows that, by varying the characteristic/background number density, length scale, temperature, and magnetic strength, the corresponding Hall, resistive, and ideal magnetohydrodynamic equations can be recovered as limiting cases. The accuracy and robustness of this two-fluid plasma solver in handling plasma flows in different regimes have been validated against four canonical problems: Alfven and whistler dispersion relations, electromagnetic plasma shock, and magnetic reconnection. For all test cases, by using physical dissipation and diffusion, with negligible numerical dissipation/diffusion, fully converged Direct Numerical Simulation (DNS)-like solutions are obtained when the ion Reynolds number based on the grid size is smaller than a threshold value which is about 2.3. For the magnetic reconnection problem, the results show that the magnetic flux saturation time and value converge when the ion and magnetic Reynolds numbers are large enough. Thus, the DNS-like results become relevant to practical problems with much larger Reynolds numbers.

70 PLASMA PHYSICS AND FUSION TECHNOLOGY↗
DOE OSTI2020

Deep learning surrogate model for kinetic Landau-fluid closure with collision

In this work, the kinetic Landau-fluid (LF) closure with collision and periodic boundary condition is used in the development of the deep learning (DL) surrogate model. A classical neural network, namely, feedforward neural network or sometimes termed multilayer perceptron, is constructed and trained to learn the kinetic LF closure in the static limit and arbitrary mean free path in configuration space. The preliminary relation between best hyperparameters and critical parameters for data generation is found. Compared with the numerical approach (non-Fourier method) of the LF closure, the deep learning surrogate model shows an order of magnitude of improvement in terms of accuracy. Perhaps most importantly, the surrogate model closure has been integrated for the first time with fluid simulations. Our DL-enabled fluid simulations, for the first time, give the correct Landau damping rate for a wide range of wave vectors, while the Hammett–Perkins closure cannot produce the correct damping rate. We correctly connect the collisionless Hammett–Perkins closure and collisional Braginskii closure to reproduce the intrinsic nonlocal feature of the heat flux with DL techniques. We address the most concerning error accumulation problem and find that simulations with the deep learning surrogate model are as good as, if not better than, simulations with the analytic closure in terms of long-term numerical stability in the linear Landau damping test.

70 PLASMA PHYSICS AND FUSION TECHNOLOGY↗
DOE OSTI2025

Fluid-like shock compression of dilute polymer nanocomposites

The shock Hugoniot of heterogenous mixtures of discrete particles has been experimentally investigated for porous agglomerates and fluids, while the study of full-density solids has been primarily limited to compressed powders and high-dimensional composites. By dispersing ceria nanoparticles in a polyethylene matrix, we are able to examine the hydrodynamic behavior of a nonporous, heterogenous solid in thermal equilibrium during weak shock compression. Phase-driven discontinuities in the Hugoniot particle velocity–shock velocity (u−D) relationship of pure polyethylene are replicated in the nanocomposites but are shifted to lower velocity and to higher pressure with higher particle concentration. The results are explained using an isothermal, two-velocity fluid model under the hydrodynamic approximation. The model, which assumes a theoretical equation-of-state for ceria and either a low-order or high-order fit to the measured polyethylene Hugoniot, reasonably predicts the Hugoniot for two different polyethylene/ceria nanocomposites. Using the model, the mixture Hugoniot is shown to be insensitive to the Hugoniot of the stiffer constituent when the moduli are sufficiently disparate, while dependence on particle density and volume fraction is preserved through fluid-like motion.

Moore, Nathan W. [Sandia National Laboratories (SN↗
DOE OSTI2025

Coupled 2D MHD and runaway electron fluid simulations of SPARC disruptions

Runaway electrons (REs) generated during disruption events in tokamaks can carry mega-Ampère level currents, potentially causing damage to plasma-facing components. Understanding RE evolution during disruption events is important for evaluating strategies to mitigate RE damage. Using two-dimensional toroidally symmetric magnetohydrodynamic (MHD) simulations in M3D-C1, which incorporates a fluid RE model evolved self-consistently with the bulk MHD fluid, we examine the seeding and avalanching of REs during disruptions in the SPARC tokamak – a compact, high-field, high-current device designed to achieve a fusion gain Q > 2 in deuterium–tritium plasmas. The M3D-C1 simulations of unmitigated disruptions demonstrate RE plateau formation and peaking of the final current density, which agree well with the results of lower-fidelity reduced RE fluid models. This work provides the first systematic comparison and benchmarking of different primary sources, including activated tritium beta decay and Compton scattering, in SPARC disruption simulations with self-consistent MHD and RE coupling.

Compton scattering↗
DOE OSTI2025

Conservative projection-based data-driven model order reduction of a fluid-kinetic spectral solver

Kinetic simulations are computationally intensive due to six-dimensional phase space discretization. Many kinetic spectral solvers use the asymmetrically weighted Hermite expansion due to its conservation and fluid-kinetic coupling properties, i.e., the lower-order Hermite moments capture and describe the macroscopic fluid dynamics, and higher-order Hermite moments describe the microscopic kinetic dynamics. We leverage this structure by developing a parametric data-driven reduced-order model based on the proper orthogonal decomposition, which projects the higher-order kinetic moments while retaining the fluid moments intact. We demonstrate analytically and numerically that the method ensures local and global mass, momentum, and energy conservation. The numerical results show that the proposed method effectively replicates the high-dimensional spectral simulations at a fraction of the computational cost and memory, as validated on the weak Landau damping and two-stream instability benchmark problems.

70 PLASMA PHYSICS AND FUSION TECHNOLOGY↗
DOE OSTI2026

Implications of a two-fluid heat diffusion model for RF condensation effects in magnetic islands

Theoretical calculations have predicted an “RF condensation” effect through which the temperature perturbation and current drive may be nonlinearly enhanced in electron cyclotron (EC) heated magnetic islands. Previously, two-fluid effects had been neglected in the OCCAMI code used to model RF condensation. For realistic experimental conditions, we show that two-fluid effects in an EC heated plasma may have a major impact on RF condensation. Less collisional plasmas, where electron and ion temperatures are decoupled, exhibit an enhanced linear temperature perturbation in the island, and an even stronger nonlinear enhancement of the perturbed temperature. This can occur even when nonlinear effects are small in the single-fluid limit. We also calculate corresponding hysteresis effects. Finally, we demonstrate that other physical effects, including the rotation of the magnetic island and the Gaussian spread of the beam from a gyrotron, can significantly decrease the predicted observable RF condensation effect.

70 PLASMA PHYSICS AND FUSION TECHNOLOGY↗