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DOE OSTI2020

Transport, correlations, and chaos in a classical disordered anharmonic chain

Here, we explore transport properties in a disordered nonlinear chain of classical harmonic oscillators, and thereby identify a regime exhibiting behavior analogous to that seen in quantum many-body-localized systems. Through extensive numerical simulations of this system connected at its ends to heat baths at different temperatures, we computed the heat current and the temperature profile in the nonequilibrium steady state as a function of system size $\textit{N}$, disorder strength Δ, and temperature $\textit{T}$. The conductivity $κ_N$, obtained for finite length ($\textit{N}$), saturates to a value $κ_∞$ > 0 in the large $\textit{N}$ limit, for all values of disorder strength Δ and temperature $\textit{T}$ > 0. We show evidence that for any Δ > 0 the conductivity goes to zero faster than any power of $\textit{T}$ in the ($\textit{T}$/Δ) → 0 limit, and find that the form $κ_∞$ ~ $e^{{–B|\text{ln}(CΔ/T)|}^{3}}$ fits our data. This form has earlier been suggested by a theory based on the dynamics of multioscillator chaotic islands. The finite-size effect can be $κ_N < κ_∞$ due to boundary resistance when the bulk conductivity is high (the weak disorder case), or $κ_N > κ_∞$ due to direct bath-to-bath coupling through bulk localized modes when the bulk is weakly conducting (the strong disorder case). We also present results on equilibrium dynamical correlation functions and on the role of chaos on transport properties. Finally, we explore the differences in the growth and propagation of chaos in the weak and strong chaos regimes by studying the classical version of the out-of-time-ordered commutator.

75 CONDENSED MATTER PHYSICS, SUPERCONDUCTIVITY AND↗

NASA NTRS1996

Dynamics of Disorder-Order Transitions in Hard Sphere Colloidal Dispersions in micro-g

We performed a series of experiments on 0.518 millimeter PMMA spheres suspended in an index matching mixture of decalin and tetralin the microgravity environment provided by the Shuttle Columbia on mission STS-73. The samples ranged in concentration from 0.49 to 0.62. volume fraction (phi) of spheres, which covers the range in which liquid, coexistence, solid and glass phases are expected from Earth bound experiments. Light scattering was used to probe the static structure, and the particle dynamics. Digital and 35 mm photos provided information on the morphology of the crystals. In general, the crystallites grew considerably larger (roughly an order of magnitude larger) than the same samples with identical treatment in 1 g. The dynamic light scattering shows the typical short time diffusion and long time caging effects found in 1 g. The surprises that were encountered in microgravity include the preponderance of random hexagonal close packed (RHCP) structures and the complete absence of the expected face centered cubic (FCC) structure, existence of large dendritic crystals floating in the coexistence samples (where liquid and solid phases coexist) and the rapid crystallization of samples which exist only in glass phase under the influence of one g. These results suggest that colloidal crystal growth is profoundly effected by gravity in yet unrecognized ways. We suspect that the RCHP structure is related to the nonequilibrium growth that is evident from the presence of dendrites. An analysis of the dendritic growth instabilities is presented within the framework of the Ackerson-Schatzel equation.

Zhu, J. X.↗

DOE OSTI2025

Phase Separation, Capillarity, and Odd-Surface Flows in Chiral Active Matter

Active phase separations evade canonical thermodynamic descriptions and have thus challenged our understanding of coexistence and interfacial phenomena. Considerable progress has been made towards a nonequilibrium theoretical description of these traditionally thermodynamic concepts. Spatial parity symmetry is conspicuously assumed in much of this progress, despite the ubiquity of chirality in experimentally realized systems. Here, in this Letter, we derive a theory for the phase coexistence and interfacial fluctuations of a system that microscopically violates spatial parity. We find suppression of the phase separation as chirality is increased as well as the development of steady-state currents tangential to the interface dividing the phases. These odd flows are irrelevant to stationary interfacial properties, with stability, capillary fluctuations, and surface area minimization determined entirely by the capillary surface tension. Using large-scale Brownian dynamics simulations, we find excellent agreement with our theoretical scaling predictions.

72 PHYSICS OF ELEMENTARY PARTICLES AND FIELDS↗

DOE OSTI2021

Quantum Spin Torque Driven Transmutation of an Antiferromagnetic Mott Insulator

The basic model of spin-transfer torque (STT) in antiferromagnetic spintronics considers the exchange of angular momentum between quantum spins of flowing electrons and noncollinear-to-them localized spins treated as classical vectors. These vectors are assumed to realize Néel order in equilibrium, ↑ ↓ ∙∙∙ ↑ ↓, and their STT-driven dynamics is described by the Landau-Lifshitz-Gilbert (LLG) equation. However, many experimentally employed materials (such as archetypal NiO) are strongly electron-correlated antiferromagnetic Mott insulators (AFMIs) whose localized spins form a ground state quite different from the unentangled Néel state | ↑ ↓ ∙∙∙ ↑ ↓$\rangle$. The true ground state is entangled by quantum spin fluctuations, leading to the expectation value of all localized spins being zero, so that LLG dynamics of classical vectors of fixed length rotating due to STT cannot even be initiated. Instead, a fully quantum treatment of both conduction electrons and localized spins is necessary to capture the exchange of spin angular momentum between them, denoted as quantum STT. We use a recently developed time-dependent density matrix renormalization group approach to quantum STT to predict how injection of a spin-polarized current pulse into a normal metal layer coupled to an AFMI overlayer via exchange interaction and possibly small interlayer hopping—mimicking, e.g., topological-insulator/NiO bilayer employed experimentally—will induce a nonzero expectation value of AFMI localized spins. This new nonequilibrium phase is a spatially inhomogeneous ferromagnet with a zigzag profile of localized spins. The total spin absorbed by AFMI increases with electron-electron repulsion in AFMIs, as well as when the two layers do not exchange any charge.

71 CLASSICAL AND QUANTUM MECHANICS, GENERAL PHYSIC↗

NASA NTRS1988

Some numerical and physical aspects of unsteady Navier-Stokes computations over airfoils using dynamic meshes

An upwind-biased implicit approximate factorization algorithm is applied to several unsteady flows on dynamic meshes. The thin-layer form of the compressible Navier-Stokes equations is used to solve both laminar and turbulent flows over airfoils pitching about the quarter chord. Numerical aspects of the solutions are investigated, including grid and time step effects. Two methods for determining fluxes - flux-vector splitting and flux-difference splitting - are compared. Flux-difference splitting predicts results more accurately than flux-vector splitting on a coarse mesh, but both methods agree on a fine mesh. Physical aspects of the computations are also examined. An equilibrium turbulent boundary layer model computes generally better unsteady results in comparison with experiment than a nonequilibrium model for the transonic case analyzed. Also, the size and location of the primary shed vortex for an airfoil pitching up at a constant rate is calculated in good agreement with experiment for two pitch rates.

Rumsey, Christopher L.↗

DOE OSTI2020

Investigation of flow regimes in arc plasma–gas interactions using a two-temperature arc in crossflow model

The perpendicular impingement of a gas stream on an electric arc, a configuration known as the arc in crossflow, is of primary relevance in the study of plasma-gas interactions, as well as in industrial applications such as circuit breakers and wire-arc spraying. The flow dynamics in the arc in crossflow are the result of coupled fluid-thermal-electromagnetic phenomena accompanied by large property gradients, which can produce significant deviations from Local Thermodynamic Equilibrium (LTE) among electrons and gas species. These characteristics can lead to the establishment of distinct flow regimes depending on the relative values of the controlling parameters of the system, such as inflow velocity, arc current, and inter-electrode spacing. A two-temperature non-LTE (NLTE) model is used to investigate the arc dynamics and the establishment of flow regimes in the arc in crossflow. The plasma flow model is implemented within a nonlinear Variational Multiscale (VMS) numerical discretization approach that is less dissipative, and hence better suited to capture unstable behavior, than traditional VMS methods commonly used in computational fluid dynamics simulations. The Reynolds and the Enthalpy dimensionless numbers, characterizing the relative flow strength and arc strength, respectively, are chosen as the controlling parameters of the system. Simulation results reveal the onset of dynamic behavior and the establishment of steady, periodic, quasi-periodic, and chaotic or potentially turbulent, regimes, as identified by distinct spatiotemporal fluctuations. The computational findings reveal the role of increasing the relative arc strength on enhancing flow stability by delaying the growth of fluctuating and unstable flow behavior.

70 PLASMA PHYSICS AND FUSION TECHNOLOGY↗

NASA NTRS1971

Vibrational population distributions in nonequilibrium nozzle expansion flows

Experimental measurements and theoretical calculations of the vibrational population distribution in nonequilibrium nozzle expansion flows of gas mixtures are reported. These studies were directed toward determining whether vibrational energy exchange pumping could lead to laser action on the vibrational bands of a diatomic molecule. Three different types of experiments were conducted. These showed (1) that vibrational energy was preferentially transferred from N2 to CO in supersonic nozzle flows containing these gases; (2) that under some conditions this vibrational energy exchange pumping mechanism created population inversions in the vibrational levels of CO; and (3) that at large expansion ratios the magnitude of these population inversions was sufficient to sustain lasing in the nozzle. A theoretical model was developed to calculate vibrational state population distributions in gas dynamic expansions of a mixture of diatomic gases. Although only isothermal calculations have been completed, these data indicate that population inversions are predicted for conditions similar to those obtained in the nozzle expansion flows.

Watt, W. S.↗

NASA NTRS2003

Computational Aeroheating Predictions for Mars Lander Configurations

The proposed Mars Science Laboratory (MSL) mission is intended to deliver a large rover to the Martian surface within 10 km of the target site. This paper presents computational fluid dynamics (CFD) predictions of forebody heating rates for two MSL entry configurations with fixed aerodynamic trim tabs. Results are compared to heating on a 70-deg sphere-cone reference geometry. All three heatshield geometries are designed to trim hypersonically at a 16 deg angle of attack in order to generate the lift-to-drag ratio (L/D) required for precision landing. Comparisons between CFD and tunnel data are generally in good agreement for each configuration, but the computations predict more flow separation and higher heating on a trim tab inclined 10 deg relative to the surface. CFD solutions at flight conditions were obtained using an 8-species Mars gas in chemical and thermal nonequilibrium. Laminar and Baldwin-Lomax solutions were used to estimate the effects of the trim tabs and turbulence on heating. A tab extending smoothly from the heatshield flank is not predicted to increase laminar or turbulent heating rates above the reference levels. Laminar heating on a tab deflected 10 deg from the conical heatshield is influenced by flow separation and is up to 35% above the baseline heating rate. The turbulent solution on the inclined tab configuration predicts attached flow and a 43% heating increase above the reference level.

Edquist, Karl T.↗

DOE OSTI2023

First principles simulation of reacting hypersonic flow over a blunt wedge

This article presents molecular-level analysis of a reactive, near-continuum, Mach 21 nitrogen flow over a blunt wedge using the direct molecular simulation (DMS) method. The flow conditions lead to internal energy excitation and dissociation in the flow field, resulting in thermal and chemical nonequilibrium in the flow. Thermal nonequilibrium in the vibrational mode is observed to extend to the molecular level, where the vibrational energy distributions at various points in the flow field are observed to be non-Boltzmann. Furthermore, this is the first reactive DMS calculation where the wall is assumed to be isothermal and full momentum accommodation of the particles is enforced, hence incorporating viscous wall effects. Since the DMS method uses a quantum mechanically generated interaction potential as its only modeling input, all thermochemical and transport properties of the flow field can directly be attributed to the ab initio potential energy surface. Using the DMS solution as a benchmark, this article assesses the performance of Navier–Stokes computational fluid dynamics solutions using lower fidelity two-temperature models. Two models are chosen as points of comparison: the well-known Park two-temperature model and the recently developed modified Marrone and Treanor model.

Mechanics↗

DOE OSTI2026

Quantum speed limit for the out-of-time-ordered correlator from an open-system perspective

Scrambling, the delocalization of initially localized quantum information, is commonly characterized by the out-of-time-ordered correlator (OTOC). Employing the OTOC–Renyi-2 entropy theorem, we derive a quantum speed limit for the OTOC, which sets a lower bound for the rate with which information can be scrambled. This bound becomes particularly tractable by describing the scrambling of information in a closed quantum system as an effective decoherence process of an open system interacting with an environment. We prove that decay of the OTOC can be bounded by the strength of the system-environment coupling and two-point environmental correlation functions. We validate our analytic bound numerically using the nonintegrable transverse field Ising model. Furthermore, our results provide a universal and model-agnostic quantitative framework for understanding the dynamical limits of information spreading across quantum many-body physics, condensed matter systems, and engineered quantum platforms.

Fermions↗

NASA NTRS1971

Research and investigation of gas dynamic lasers

Chemical mixing laser investigations were conducted (1) to investigate the properties of a bimolecular exchange laser system pumped by the H + Cl2 yields HCl(v) + Cl reaction, initiated by arc-dissociated H2, with lasing occurring between wavelengths of 3.4 and 4.0 microns, and (2) to establish the feasibility of an atom recombination-transfer laser employing recombination of arc-dissociated nitrogen with subsequent transfer of vibrational energy to CO2 for lasing at 10.6 microns. One-dimensional analytical results indicate higher results should be obtained with up to v = 3 to 2 transitions participating. Diagnostic and analytical results show that the reaction mechanism during mixing, a back reaction of HCl(v) with H atoms, reaction of Cl with H2(v), moderately fast V-V, V-T processes, and possible HCl(o) initial contaminant level may explain the low performance. N2-CO2 thermal mixing laser studies were extended to measure the efficiency of transfer of recombination energy in such a nonequilibrium N2 source to 10.6 microns optical energy. The low level of efficiency suggests that V-T decay processes may prevent vibrational energy freezing until much lower temperatures are achieved and that trapping of energy in long-lived electronic excitation of N2 may be a factor.

Boedeker, L. R.↗

DOE OSTI2026

Divergent carbon use efficiency-growth rate tradeoff in popular biological growth models

Carbon use efficiency (CUE) is an important trait emerging from processes regulating biological growth. CUE can be computed either based on the growth of structural biomass or total biomass divided by substrate uptake rate. Nonequilibrium thermodynamics and observations suggest that, for an exponentially growing population of cells, structural biomass CUE should first increase, then peak, and finally decrease with specific growth rate; meanwhile, total biomass CUE increases asymptotically with specific growth rate. We compared predictions from six popular models that are often used for plant and microbial growth in existing ecosystem models. We found that, for an exponentially growing population of biological cells, (1) the source-driven Pirt and Compromise models predict that structural biomass CUE increase asymptotically with growth rate; (2) the apparent sink-driven modified Droop model predicts that structural biomass CUE decreases with growth rate; and (3) the sink-driven variable internal storage model and two dynamic energy budget models predict that structural biomass CUE first increases, then peaks, and finally decreases with growth rate. Moreover, the modified Droop model predicts that total biomass CUE is constant with growth rate, while all other five models predict that total biomass CUE increases with growth rate asymptotically. For non-exponential biological growth, we show that there is no static relationship between total biomass CUE or structural biomass CUE with respect to either growth rate or temperature. Therefore, we contend that biological growth models should explicitly represent interactions between substrate acquisition, substate transformation, and maintenance respiration to better capture observed CUE dynamics, and the sink-driven model should be preferred for general ecosystem biogeochemistry modeling.

Tang, Jinyun [Lawrence Berkeley National Laborator↗

NASA NTRS2020

Updated Stagnation-Point Aeroheating Correlations for Mars Entry

The objective of this work was to develop new stagnation-point aeroheating engineering correlations for Mars entry vehicles. New convective and radiative heating relations were formulated over a wide range of entry conditions. These relations were based on computational fluid dynamics simulations informed by recent experimental testing and modeling enhancements. For convective heating, a relation similar to the Sutton-Graves relation was developed that is accurate to within ±25% across the domain of relevant Mars entry conditions. For radiative heating, two different functional forms were developed: exponential and polynomial relations. Each of these relation, which represents two different levels of complexity for implementation, were able to predict the radiative heating within about ±25%. The correlations were tested by applying them to the Mars Pathfinder entry trajectory to demonstrate their applicability. These new correlations are significant improvement over existing relations in terms of the accuracy, domain of applicability, and the captured physics, including CO2 inferred radiation and thermochemical nonequilibrium.

Thomas K West, IV↗

DOE OSTI2021

Learning the solution operator of parametric partial differential equations with physics-informed DeepONets

Partial differential equations (PDEs) play a central role in the mathematical analysis and modeling of complex dynamic processes across all corners of science and engineering. Their solution often requires laborious analytical or computational tools, associated with a cost that is markedly amplified when different scenarios need to be investigated, for example, corresponding to different initial or boundary conditions, different inputs, etc. In this work, we introduce physics-informed DeepONets, a deep learning framework for learning the solution operator of arbitrary PDEs, even in the absence of any paired input-output training data. We illustrate the effectiveness of the proposed framework in rapidly predicting the solution of various types of parametric PDEs up to three orders of magnitude faster compared to conventional PDE solvers, setting a previously unexplored paradigm for modeling and simulation of nonlinear and nonequilibrium processes in science and engineering.

97 MATHEMATICS AND COMPUTING↗

NASA NTRS1994

A study of X-ray and infrared emissions from dusty nonradiative shock waves

We have constructed models that predict the dynamic evolution and infrared (IR) emission of grains behind nonradiative shock waves. We present a self-consistent treatment of the effect of grain destruction and heating on the ionization structure and X-ray emission of the postshock gas. Incorporating thermal sputtering, collisional heating, and deceleration of grains in the postshock flow, we predict the IR and X-ray fluxes from the dusty plasma as a function of swept-up column density. Heavy elements such as C, O, Mg, S, Si and Fe are initially depleted from the gas phase but are gradually returned as the grains are destroyed. The injected neutral atoms require some time to 'catch up' with the ionization state of the ambient gas. The nonequilibrium ionization state and gradient in elemental abundances in the postshock flow produces characteristic X-ray signatures that can be related to the age of the shock and amount of grain destruction. We study the effects of preshock density and shock velocity on the X-ray and IR emission from the shock. We show that the effects of graindestruction on the X-ray spectra of shock waves are substantial. In particular, temperatures derived from X-ray spectra of middle-aged remnants are likely to be overestimated by approximately 15% if cosmic abundances are assumed. Due to the long timescales for grain destruction in X-ray gases over a wide range of temperatures, we suggest that future X-ray spectra studies of supernova remnants be based on depleted abundances instead of cosmic abundances. Our model predictions agree reasonably well with IRAS and Einstein IPC observations of the Cygnus Loop.

Vancura, Olaf↗

NASA NTRS2000

Applications of Low Density Flow Techniques and Catalytic Recombination at the Johnson Space Center

The talk presents a brief background on defInitions of catalysis and effects associated with chemically nonequilibrium and low-density flows of aerospace interest. Applications of catalytic recombination on surfaces in dissociated flow are given, including aero heating on reentry spacecraft thermal protection surfaces and reflection of plume flow on pressure distributions associated with the space station. Examples include aero heating predictions for the X-38 test vehicle, the inlet of a proposed gas-sampling probe used in high enthalpy test facilities, and a parabolic body at angle of attack. The effect of accommodation coefficients on thruster induced pressure distributions is also included. Examples of tools used include simple aero heating formulas based on boundary layer solutions, an engineering approximation that uses axisymmetric viscous shock layer flow to simulate full three dimensional flow, full computational fluid dynamics, and direct simulation Monte-Carlo calculations. Methods of determining catalytic recombination rates in arc jet flow are discus ed. An area of catalysis not fully understood is the formation of single-wall carbon nanotubes (SWNT) with gas phase or nano-size metal particles. The Johnson Space Center is making SWNTs using both a laser ablation technique and an electric arc vaporization technique.

Scott, Carl D.↗

NASA NTRS1996

Experimental and Computational Aerothermodynamics of a Mars Entry Vehicle

An aerothermodynamic database has been generated through both experimental testing and computational fluid dynamics simulations for a 70 deg sphere-cone configuration based on the NASA Mars Pathfinder entry vehicle. The aerothermodynamics of several related parametric configurations were also investigated. Experimental heat-transfer data were obtained at hypersonic test conditions in both a perfect gas air wind tunnel and in a hypervelocity, high-enthalpy expansion tube in which both air and carbon dioxide were employed as test gases. In these facilities, measurements were made with thin-film temperature-resistance gages on both the entry vehicle models and on the support stings of the models. Computational results for freestream conditions equivalent to those of the test facilities were generated using an axisymmetric/2D laminar Navier-Stokes solver with both perfect-gas and nonequilibrium thermochemical models. Forebody computational and experimental heating distributions agreed to within the experimental uncertainty for both the perfect-gas and high-enthalpy test conditions. In the wake, quantitative differences between experimental and computational heating distributions for the perfect-gas conditions indicated transition of the free shear layer near the reattachment point on the sting. For the high enthalpy cases, agreement to within, or slightly greater than, the experimental uncertainty was achieved in the wake except within the recirculation region, where further grid resolution appeared to be required. Comparisons between the perfect-gas and high-enthalpy results indicated that the wake remained laminar at the high-enthalpy test conditions, for which the Reynolds number was significantly lower than that of the perfect-gas conditions.

Hollis, Brian R.↗

NASA NTRS2017

Computational and Experimental Characterization of the Mach 6 Facility Nozzle Flow for the Enhanced Injection and Mixing Project at NASA Langley Research Center

Computational fluid dynamics analyses and experimental data are presented for the Mach 6 facility nozzle used in the Arc-Heated Scramjet Test Facility for the Enhanced Injection and Mixing Project (EIMP). This project, conducted at the NASA Langley Research Center, aims to investigate supersonic combustion ramjet (scramjet) fuel injection and mixing physics relevant to flight Mach numbers greater than 8. The EIMP experiments use a two-dimensional Mach 6 facility nozzle to provide the high-speed air simulating the combustor entrance flow of a scramjet engine. Of interest are the physical extent and the thermodynamic properties of the core flow at the nozzle exit plane. The detailed characterization of this flow is obtained from three-dimensional, viscous, Reynolds-averaged simulations. Thermodynamic nonequilibrium effects are also investigated. The simulations are compared with the available experimental data, which includes wall static pressures as well as in-stream static pressure, pitot pressure and total temperature obtained via in-stream probes positioned just downstream of the nozzle exit plane.

Drozda, Tomasz G.↗