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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 469 records · Page 26
All sourcesNASA NTRSDOE OSTI
DOE OSTI2019

Testing thermal conductivity models with equilibrium molecular dynamics simulations of the one-component plasma

Equilibrium molecular dynamics simulations are used to calculate the thermal conductivity of the onecomponent plasma via the Green-Kubo formalism over a broad range of Coulomb coupling strength, 0.1 ≤ Γ ≤180. These simulations address previous discrepancies between computations using equilibrium versus nonequilibrium methods. Analysis of heat flux autocorrelation functions show that very long (6×10 5 $ω^{-1}_{p}$) time series are needed to reduce the noise level to allow ≲2% accuracy. The simulations provide accurate data for Γ ≲ 1. Furthermore, this enables a test of the traditional Landau-Spitzer theory, which is found to agree with the simulations for Γ ≲ 0.3. It also enables tests of theories to address moderate and strong Coulomb coupling. Two are found to provide accurate extensions to the moderate coupling regime of Γ ≲ 10, but none are accurate in the Γ ≳ 10 regime where potential energy transport and coupling between mass flow and stress dominate thermal conduction.

70 PLASMA PHYSICS AND FUSION TECHNOLOGY↗
DOE OSTI2020

Calculation of electron-ion temperature equilibration rates and friction coefficients in plasmas and liquid metals using quantum molecular dynamics

In this work, we discuss a method to calculate with quantum molecular dynamics simulations the rate of energy exchanges between electrons and ions in two-temperature plasmas, liquid metals, and hot solids. Promising results from this method were recently reported for various materials and physical conditions. Like other ab initio calculations, the approach offers a very useful comparison with the experimental measurements and permits an extension into conditions not covered by the experiments. The energy relaxation rate is related to the friction coefficients felt by individual ions due to their nonadiabatic interactions with electrons. Each coefficient satisfies a Kubo relation given by the time integral of the autocorrelation function of the interaction force between an ion and the electrons. These Kubo relations are evaluated using the output of quantum molecular dynamics calculations in which electrons are treated in the framework of finite-temperature density functional theory. The calculation presents difficulties that are unlike those encountered with the Kubo formulas for the electrical and thermal conductivities. In particular, the widely used Kubo-Greenwood approximation is inapplicable here. Indeed, the friction coefficients and the energy relaxation rate diverge in this approximation since it does not properly account for the electronic screening of electron-ion interactions. The inclusion of screening effects considerably complicates the calculations. We discuss the physically motivated approximations we applied to deal with these complications in order to investigate a widest range of materials and physical conditions. Unlike the standard method used for the electronic conductivities, the Kubo formulas are evaluated directly in the time domain and not in the energy domain, which spares one from needing to introduce an extraneous undetermined numerical parameter to account for the discrete character of the numerical density of states. We highlight interesting properties of the energy relaxation rate not shared by other electronic properties, in particular its self-averaging character. We then present a detailed parametric and convergence study with the numerical parameters, including the system size, the number of bands and k-points, and the physical approximations for the dielectric function and the exchange-correlation energy.

70 PLASMA PHYSICS AND FUSION TECHNOLOGY↗
DOE OSTI2025

Intrinsic bulk viscosity of the one-component plasma

The intrinsic bulk viscosity of the one-component plasma (OCP) is computed and analyzed using equilibrium molecular dynamics simulations and the Green-Kubo formalism. It is found that bulk viscosity exhibits a maximum at Γ ≈ 1, corresponding to the condition that the average kinetic energy of particles equals the potential energy at the average interparticle spacing. The weakly coupled and strongly coupled limits are analyzed and used to construct a model that captures the full range of coupling strengths simulated: Γ ≈ 10 –2 –10 2 . Simulations are also run of the Yukawa one-component plasma (YOCP) in order to understand the impact of electron screening. It is found that electron screening leads to a smaller bulk viscosity due to a reduction in the excess heat capacity of the system. Bulk viscosity is shown to be at least an order of magnitude smaller than shear viscosity in both the OCP and YOCP. The generalized frequency-dependent bulk viscosity coefficient is also analyzed. This is found to exhibit a peak near twice the plasma frequency in strongly coupled conditions, which is associated with the oscillatory decay observed in the bulk viscosity autocorrelation function. As a result, the generalized shear and bulk viscosity coefficients are found to have a similar magnitude for ω ≳ 2⁢ω p at strongly coupled conditions.

70 PLASMA PHYSICS AND FUSION TECHNOLOGY↗
DOE OSTI2014

Nonequilibrium relaxation and aging scaling of the Coulomb and Bose glass

We employ Monte Carlo simulations to investigate the nonequilibrium relaxation properties of the two- and three-dimensional Coulomb glass with different long-range repulsive interactions. Specifically, we explore the aging scaling laws in the two-time density autocorrelation function. We find that, in the time window and parameter range accessible to us, the scaling exponents are not universal, depending on the filling fraction and temperature: As either the temperature decreases or the filling fraction deviates more from half filling, the exponents reflect markedly slower relaxation kinetics. In comparison with a repulsive Coulomb potential, appropriate for impurity states in strongly disordered semiconductors, we observe that, for logarithmic interactions, the soft pseudogap in the density of states is considerably broader, and the dependence of the scaling exponents on external parameters is much weaker. Furthermore, the latter situation is relevant for flux creep in the disorder-dominated Bose glass phase of type-II superconductors subject to columnar pinning centers.

71 CLASSICAL AND QUANTUM MECHANICS, GENERAL PHYSIC↗
DOE OSTI2014

Echoes in x-ray speckles track nanometer-scale plastic events in colloidal gels under shear

We report x-ray photon correlation spectroscopy experiments on a concentrated nanocolloidal gel subject to in situ oscillatory shear strain. The strain causes periodic echoes in the speckle pattern that lead to peaks in the intensity autocorrelation function. Above a threshold strain that is near the first yield point of the gel, the peak amplitude decays exponentially with the number of shear cycles, signaling irreversible particle rearrangements. The wave-vector dependence of the decay rate reveals a power-law distribution in the size of regions undergoing shear-induced rearrangement. The gel also displays strain softening well below the threshold, indicating a range of strains at which the rheology is nonlinear but the microscopic deformations are reversible.

Rogers, Michael C.↗
DOE OSTI2015

Relaxation dynamics of vortex lines in disordered type-II superconductors following magnetic field and temperature quenches

We study the effects of rapid temperature and magnetic field changes on the nonequilibrium relaxation dynamics of magnetic vortex lines in disordered type-II superconductors by employing an elastic line model and performing Langevin molecular dynamics simulations. In a previously equilibrated system, either the temperature is suddenly changed or the magnetic field is instantaneously altered which is reflected in adding or removing flux lines to or from the system. Here, the subsequent aging properties are investigated in samples with either randomly distributed pointlike or extended columnar defects, which allows us to distinguish the complex relaxation features that result from either type of pinning centers. One-time observables such as the radius of gyration and the fraction of pinned line elements are employed to characterize steady-state properties, and two-time correlation functions such as the vortex line height autocorrelations and their mean-square displacement are analyzed to study the nonlinear stochastic relaxation dynamics in the aging regime.

75 CONDENSED MATTER PHYSICS, SUPERCONDUCTIVITY AND↗
DOE OSTI2015

Shear viscosity for dense plasmas by equilibrium molecular dynamics in asymmetric Yukawa ionic mixtures

We present molecular dynamics (MD) calculations of shear viscosity for asymmetric mixed plasma for thermodynamic conditions relevant to astrophysical and inertial confinement fusion plasmas. Specifically, we consider mixtures of deuterium and argon at temperatures of 100–500 eV and a number density of 10 25 ions/cc. The motion of 30 000–120 000 ions is simulated in which the ions interact via the Yukawa (screened Coulomb) potential. The electric field of the electrons is included in this effective interaction; the electrons are not simulated explicitly. Shear viscosity is calculated using the Green-Kubo approach with an integral of the shear stress autocorrelation function, a quantity calculated in the equilibrium MD simulations. We systematically study different mixtures through a series of simulations with increasing fraction of the minority high- Z element (Ar) in the D-Ar plasma mixture. In the more weakly coupled plasmas, at 500 eV and low Ar fractions, results from MD compare very well with Chapman-Enskog kinetic results. In the more strongly coupled plasmas, the kinetic theory does not agree well with the MD results. Here, we develop a simple model that interpolates between classical kinetic theories at weak coupling and the Murillo Yukawa viscosity model at higher coupling. Finally, this hybrid kinetics-MD viscosity model agrees well with the MD results over the conditions simulated, ranging from moderately weakly coupled to moderately strongly coupled asymmetric plasma mixtures.

70 PLASMA PHYSICS AND FUSION TECHNOLOGY↗
DOE OSTI2016

Alternative first-principles calculation of entropy for liquids

Here, w present an alternative method for interpreting the velocity autocorrelation function (VACF) of a fluid with application to extracting the entropy in a manner similar to the methods developed by Lin et al. [J. Chem. Phys. 119, 11792 (2003)] and improved upon by Desjarlais [Phys. Rev. E 88, 062145 (2013)]. The liquid VACF is decomposed into two components, one gas and one solid, and each contribution's entropic portion is calculated. But, we fit both the gas and solid portions of the VACF in the time domain. This approach is applied to a single-component liquid (a two-phase model of liquid Al at the melt line) and two different two-component systems: a superionic-to-superionic (bcc to fcc) phase transition in H 2 O at high temperatures and pressures and a metastable liquid state of MgO. Finally, for all three examples, comparisons to existing results in the literature demonstrate the validity of our alternative.

71 CLASSICAL AND QUANTUM MECHANICS, GENERAL PHYSIC↗
DOE OSTI2016

Ionic transport in high-energy-density matter

Ionic transport coefficients for dense plasmas have been numerically computed using an effective Boltzmann approach. Here, we developed a simplified effective potential approach that yields accurate fits for all of the relevant cross sections and collision integrals. These results have been validated with molecular-dynamics simulations for self-diffusion, interdiffusion, viscosity, and thermal conductivity. Molecular dynamics has also been used to examine the underlying assumptions of the Boltzmann approach through a categorization of behaviors of the velocity autocorrelation function in the Yukawa phase diagram. By using a velocity-dependent screening model, we examine the role of dynamical screening in transport. Implications of these results for Coulomb logarithm approaches are discussed.

70 PLASMA PHYSICS AND FUSION TECHNOLOGY↗
DOE OSTI2016

Energy spectrum of a Langevin oscillator

We derive analytical solutions for the autocorrelation and cross-correlation functions of the kinetic, potential, and total energy of a Langevin oscillator. These functions are presented in both the time and frequency domains and validated by independent numerical simulations. The results are applied to address the long-standing issue of temperature fluctuations in canonical systems.

72 PHYSICS OF ELEMENTARY PARTICLES AND FIELDS↗
DOE OSTI2018

Stress relaxation in quasi-two-dimensional self-assembled nanoparticle monolayers

Here, we experimentally probed the stress relaxation of a monolayer of iron oxide nanoparticles at the water-air interface. Upon drop-casting onto a water surface, the nanoparticles self-assembled into islands of two-dimensional hexagonally close packed crystalline domains surrounded by large voids. When compressed laterally, the voids gradually disappeared as the surface pressure increased. After the compression was stopped, the surface pressure (as measured by a Wilhelmy plate) evolved as a function of the film aging time with three distinct timescales. These aging dynamics were intrinsic to the stressed state built up during the non-equilibrium compression of the film. Utilizing x-ray photon correlation spectroscopy, we measured the characteristic relaxation time (tau) of in-plane nanoparticle motion as a function of the aging time through both second-order and two-time autocorrelation analysis. Compressed and stretched exponential fitting of the intermediate scattering function yielded exponents (beta) indicating different relaxation mechanisms of the films under different compression stresses. For a monolayer compressed to a lower surface pressure (between 20 mN/m and 30 mN/m), the relaxation time (tau) decreased continuously as a function of the aging time, as did the fitted exponent, which transitioned from being compressed (>1) to stretched (<1), indicating that the monolayer underwent a stress release through crystalline domain reorganization. However, for a monolayer compressed to a higher surface pressure (around 40 mN/m), the relaxation time increased continuously and the compressed exponent varied very little from a value of 1.6, suggesting that the system may have been highly stressed and jammed Despite the interesting stress relaxation signatures seen in these samples, the structural ordering of the monolayer remained the same over the sample lifetime, as revealed by grazing incidence x-ray diffraction.

77 NANOSCIENCE AND NANOTECHNOLOGY↗
DOE OSTI2017

Dynamic Scaling of Colloidal Gel Formation at Intermediate Concentrations

Here, we have examined the formation and dissolution of gels composed of intermediate volume-fraction nanoparticles with temperature-dependent short-range attractions using small-angle x-ray scatter- ing (SAXS), x-ray photon correlation spectroscopy (XPCS), and rheology to obtain nanoscale and macroscale sensitivity to structure and dynamics. Gel formation after temperature quenches to the vicinity of the rheologically-determined gel temperature, T gel , was characterized via the slow-down of dynamics and changes in microstructure observed in the intensity autocorrelation functions and structure factor, respectively, as a function of quench depth (ΔT = T quench - T gel ), wave vector, and formation time (t f ). We find similar patterns in the slow-down of dynamics that maps the wave-vector-dependent dynamics at a particular ΔT and t f to that at other ΔTs and t f s via an effective scaling temperature, Ts. A single Ts applies to a broad range of ΔT and tf but does depend on the particle size. The rate of formation implied by the scaling is a far stronger function of ΔT than that of the attraction strength between colloids. Finally, we interpret this strong temperature de- pendence in terms of changes in cooperative bonding required to form stable, energetically favored, local structures.

42 ENGINEERING↗
DOE OSTI2018

Unresolved Gamma-Ray Sky through its Angular Power Spectrum

The gamma-ray sky has been observed with unprecedented accuracy in the last decade by the Fermi-large area telescope (LAT), allowing us to resolve and understand the high-energy Universe. The nature of the remaining unresolved emission [unresolved gamma-ray background (UGRB)] below the LAT source detection threshold can be uncovered by characterizing the amplitude and angular scale of the UGRB fluctuation field. This Letter presents a measurement of the UGRB autocorrelation angular power spectrum based on eight years of Fermi-LAT Pass 8 data products. The analysis is designed to be robust against contamination from resolved sources and noise systematics. The sensitivity to subthreshold sources is greatly enhanced with respect to previous measurements. We find evidence (with ~ 3.7σ significance) that the scenario in which two classes of sources contribute to the UGRB signal is favored over a single class. A double power law with exponential cutoff can explain the anisotropy energy spectrum well, with photon indices of the two populations being 2.55 ± 0.23 and 1.86 ± 0.15.

79 ASTRONOMY AND ASTROPHYSICS↗
DOE OSTI2019

Quantum Paraelastic Two-Dimensional Materials

We study the elastic energy landscape of two-dimensional tin oxide (SnO) monolayers and demonstrate a transition temperature of Tc=8.5±1.8K using ab initio molecular dynamics (MD) that is close to the value of the elastic energy barrier J derived from T=0K density functional theory calculations. The power spectra of the velocity autocorrelation throughout the MD evolution permit identifying soft phonon modes likely responsible for the structural transformation. The mean atomic displacements obtained from a Bose-Einstein occupation of the phonon modes suggest the existence of a quantum paraelastic phase that could be tuned with charge doping: SnO monolayers could be 2D quantum paraelastic materials with a charge-tunable quantum phase transition.

75 CONDENSED MATTER PHYSICS, SUPERCONDUCTIVITY AND↗
DOE OSTI2020

Time Evolution of Correlation Functions in Quantum Many-Body Systems

We give rigorous analytical results on the temporal behavior of two-point correlation functions—also known as dynamical response functions or Green’s functions—in closed many-body quantum systems. We show that in a large class of translation-invariant models the correlation functions factorize at late times $\langle$A ( t ) B$\rangle$ β → $\langle$ A$\rangle$ β $\langle$ B$\rangle$ β , thus proving that dissipation emerges out of the unitary dynamics of the system. We also show that for systems with a generic spectrum the fluctuations around this late-time value are bounded by the purity of the thermal ensemble, which generally decays exponentially with system size. For autocorrelation functions we provide an upper bound on the timescale at which they reach the factorized late time value. Remarkably, this bound is only a function of local expectation values and does not increase with system size. We give numerical examples that show that this bound is a good estimate in nonintegrable models, and argue that the timescale that appears can be understood in terms of an emergent fluctuation-dissipation theorem. Our study extends to further classes of two point functions such as the symmetrized ones and the Kubo function that appears in linear response theory, for which we give analogous results.

71 CLASSICAL AND QUANTUM MECHANICS, GENERAL PHYSIC↗
DOE OSTI2023

Phenomenology of the Prethermal Many-Body Localized Regime

The dynamical phase diagram of interacting disordered systems has seen substantial revision over the past few years. Theory must now account for a large prethermal many-body localized regime in which thermalization is extremely slow, but not completely arrested. We derive a quantitative description of these dynamics in short-ranged one-dimensional systems using a model of successive many-body resonances. Here, the model explains the decay timescale of mean autocorrelators, the functional form of the decay—a stretched exponential—and relates the value of the stretch exponent to the broad distribution of resonance timescales. The Jacobi method of matrix diagonalization provides numerical access to this distribution, as well as a conceptual framework for our analysis. The resonance model correctly predicts the stretch exponents for several models in the literature. Successive resonances may also underlie slow thermalization in strongly disordered systems in higher dimensions, or with long-range interactions.

75 CONDENSED MATTER PHYSICS, SUPERCONDUCTIVITY AND↗
DOE OSTI2024

Strong Zero Modes in Integrable Quantum Circuits

It is a classic result that certain interacting integrable spin chains host robust edge modes known as strong zero modes (SZMs). In this Letter, we extend this result to the Floquet setting of local quantum circuits, focusing on a prototypical model providing an integrable Trotterization for the evolution of the XXZ Heisenberg spin chain. By exploiting the algebraic structures of integrability, we show that an exact SZM operator can be constructed for these integrable quantum circuits in certain regions of parameter space. Our construction, which recovers a well-known result by Paul Fendley in the continuous-time limit, relies on a set of commuting transfer matrices known from integrability, and allows us to easily prove important properties of the SZM, including normalizabilty. Our approach is different from previous methods and could be of independent interest even in the Hamiltonian setting. Furthermore, our predictions, which are corroborated by numerical simulations of infinite-temperature autocorrelation functions, are potentially interesting for implementations of the XXZ quantum circuit on available quantum platforms.

1-dimensional spin chains↗