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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 145 records · Page 8
All sourcesNASA NTRSDOE OSTI
DOE OSTI2021

Topology by Dissipation: Majorana Bosons in Metastable Quadratic Markovian Dynamics

Majorana bosons, that is, tight bosonic analogs of the Majorana fermionic quasiparticles of condensed-matter physics, are forbidden for gapped free bosonic matter within a standard Hamiltonian scenario. We show how the interplay between dynamical metastability and nontrivial bulk topology makes their emergence possible in noninteracting bosonic chains undergoing Markovian dissipation. This leads to a distinctive form of topological metastability, whereby a conserved Majorana boson localized on one edge is paired, in general, with a symmetry generator localized on the opposite edge. We argue that Majorana bosons are robust against disorder and identifiable by signatures in the zero-frequency steady-state power spectrum. Our results suggest that symmetry-protected topological phases for free bosons may arise in transient metastable regimes, which persist over practical timescales.

72 PHYSICS OF ELEMENTARY PARTICLES AND FIELDS↗
DOE OSTI2022

Random Quantum Circuits

Quantum circuits—built from local unitary gates and local measurements—are a new playground for quantum many-body physics and a tractable setting to explore universal collective phenomena far from equilibrium. These models have shed light on longstanding questions about thermalization and chaos, and on the underlying universal dynamics of quantum information and entanglement. In addition, such models generate new sets of questions and give rise to phenomena with no traditional analog, such as dynamical phase transitions in quantum systems that are monitored by an external observer. Quantum circuit dynamics is also topical in view of experimental progress in building digital quantum simulators that allow control of precisely these ingredients. Randomness in the circuit elements allows a high level of theoretical control, with a key theme being mappings between real-time quantum dynamics and effective classical lattice models or dynamical processes. Many of the universal phenomena that can be identified in this tractable setting apply to much wider classes of more structured many-body dynamics.

75 CONDENSED MATTER PHYSICS, SUPERCONDUCTIVITY AND↗
DOE OSTI2020

Beyond Equilibrium Temperature: How the Atmosphere/Interior Connection Affects the Onset of Methane, Ammonia, and Clouds in Warm Transiting Giant Planets

The atmospheric pressure–temperature profiles for transiting giant planets cross a range of chemical transitions. Here we show that the particular shapes of these irradiated profiles for warm giant planets below ~1300 K lead to striking differences in the behavior of nonequilibrium chemistry compared to brown dwarfs of similar temperatures. Our particular focus is H 2 O, CO, CH 4 , CO 2 , and NH 3 in Jupiter- and Neptune-class planets. We show that the cooling history of a planet, which depends most significantly on planetary mass and age, can have a dominant effect on abundances in the visible atmosphere, often swamping trends one might expect based on T eq alone. The onset of detectable CH 4 in spectra can be delayed to lower T eq for some planets compared to equilibrium, or pushed to higher T eq . The detectability of NH 3 is typically enhanced compared to equilibrium expectations, which is opposite to the brown dwarf case. We find that both CH 4 and NH 3 can become detectable at around the same T eq (at T eq values that vary with mass and metallicity), whereas these “onset” temperatures are widely spaced for brown dwarfs. We suggest observational strategies to search for atmospheric trends and stress that nonequilibrium chemistry and clouds can serve as probes of atmospheric physics. As examples of atmospheric complexity, we assess three Neptune-class planets, GJ 436b, GJ 3470b, and WASP-107, all around T eq = 700 K. Tidal heating due to eccentricity damping in all three planets heats the deep atmosphere by thousands of degrees and may explain the absence of CH 4 in these cool atmospheres. Atmospheric abundances must be interpreted in the context of physical characteristics of the planet.

79 ASTRONOMY AND ASTROPHYSICS↗
DOE OSTI2020

Code-verification techniques for hypersonic reacting flows in thermochemical nonequilibrium

The study of hypersonic flows and their underlying aerothermochemical reactions is particularly important in the design and analysis of vehicles exiting and reentering Earth's atmosphere. Computational physics codes can be employed to simulate these phenomena; however, code verification of these codes is necessary to certify their credibility. To date, few approaches have been presented for verifying codes that simulate hypersonic flows, especially flows reacting in thermochemical nonequilibrium. In this work, we present our code-verification techniques for verifying the spatial accuracy and thermochemical source term in hypersonic reacting flows in thermochemical nonequilibrium. Additionally, we demonstrate the effectiveness of these techniques on the Sandia Parallel Aerodynamics and Reentry Code (SPARC).

71 CLASSICAL AND QUANTUM MECHANICS, GENERAL PHYSIC↗
DOE OSTI2021

Superconducting-like response in driven systems near the Mott transition

Here we point out that fractionalized bosonic charge excitations can explain the recently discovered photoinduced superconducting-like response in $\kappa$-(ET) 2 Cu [N(CN) 2 ] Br, an organic metal close to the Mott transition. The pump laser exerts a periodic drive on the fractionalized field, creating a nonequilibrium condensate, which gives a Drude peak much narrower than the equilibrium scattering rate, hence a superconducting-like response. Our proposal illuminates alternative possibilities of detecting fractionalization and can be readily tested in spin liquid candidates and in cold atom systems.

36 MATERIALS SCIENCE↗
DOE OSTI2024

Transient Covalent Polymers through Carbodiimide‐Driven Assembly

Biochemical systems make use of out-of-equilibrium polymers generated under kinetic control. Inspired by these systems, many abiotic supramolecular polymers driven by chemical fuel reactions have been reported. Conversely, polymers based on transient covalent bonds have received little attention, even though they have the potential to complement supramolecular systems by generating transient structures based on stronger bonds and by offering a straightforward tuning of reaction kinetics. In this study, we show that simple aqueous dicarboxylic acids give poly(anhydrides) when treated with the carbodiimide EDC. Transient covalent polymers with molecular weights exceeding 15,000 are generated which then decompose over the course of hours to weeks. Disassembly kinetics can be controlled using simple substituent effects in the monomer design. The impact of solvent polarity, carbodiimide concentration, temperature, pyridine concentration, and monomer concentration on polymer properties and lifetimes has been investigated. The results reveal substantial control over polymer assembly and disassembly kinetics, highlighting the potential for fine-tuned kinetic control in nonequilibrium polymerization systems.

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗
DOE OSTI2023

Quantum Monte Carlo Method in the Steady State

We present a numerically exact steady-state inchworm Monte Carlo method for nonequilibrium quantum impurity models. Rather than propagating an initial state to long times, the method is directly formulated in the steady state. This eliminates any need to traverse the transient dynamics and grants access to a much larger range of parameter regimes at vastly reduced computational costs. We benchmark the method on equilibrium Green’s functions of quantum dots in the noninteracting limit and in the unitary limit of the Kondo regime. We then consider correlated materials described with dynamical mean field theory and driven away from equilibrium by a bias voltage. We show that the response of a correlated material to a bias voltage differs qualitatively from the splitting of the Kondo resonance observed in bias-driven quantum dots.

75 CONDENSED MATTER PHYSICS, SUPERCONDUCTIVITY AND↗
NASA NTRS1993

DSMC simulation of ionized rarefied flows

Recently a renewed interest has been exhibited in understanding contamination and space environmental effect in the LEO range of 200 to 600 km as well as in low density microelectronics manufacturing technologies. Realistic simulations must model the physics of the highly coupled effects of neutral and charged particle flows, thermodynamic nonequilibrium, surface charging, and electromagnetic field effects. The computational requirements are enormous for this level of modeling and are almost impossible on current single processor supercomputers. An effort was initiated to develop this capability on a massively parallel MIMD supercomputers. The Wake Shield Facility experiment will be used for test case calculations. Preliminary results indicate that parallel supercomputers may be the only computers capable of simulating the required level of physics and spatial resolution. Calculations which contain from 1 to 8 million simulation particles are presented.

Bartel, Timothy J.↗
DOE OSTI2023

Interface Coating Design for Dynamic Voltage Stability of Solid‐State Batteries

Abstract Intrinsic or interface thermodynamic voltage windows of solid electrolytes are often narrower than the operational voltage range needed by a full battery, thus various interface decomposition reactions can happen in a practical solid‐state battery. Experimentally, it is found that a proper battery design utilizing the reactions can lead to a dynamic evolution from interface instability to stability, giving the so‐called dynamic voltage stability for advanced battery performance. Here, first the state‐of‐the‐art understanding is articulated about how the dynamic voltage stability should be interpreted in physical picture and treated in computation, emphasizing the potential importance of nonequilibrium reaction pathways. The constrained ensemble computational approach is further applied across most types of solid‐state electrolytes to systematically evaluate and compare their dynamic stability voltage windows in response to the mechanical constriction effect. High‐throughput calculations are used to search for coating materials for different interfaces between sulfide, halide, and oxide electrolytes and typical cathode materials with enhanced dynamic voltage stability. A comparison with experiment is given to highlight the value of these computational predictions.

Wang, Yichao↗
NASA NTRS1981

Sub-T/g/ annealing studies of advanced epoxy-matrix graphite-fiber-reinforced composites

Annealing at temperatures below the glass transition temperature (sub-T/g/ annealing) in structural epoxy network glasses is found to affect long-term mechanical properties of symmetrically (+ or - 45 deg) reinforced 16-lamina graphite/epoxy composites. Post-cured specimens of Thornel 300 graphite/Narmco 5208 epoxy are sub-T(g) annealed at 140 C for about 10, 100, 1000, 10,000, and 100,000 min with a prior quenching above T(g). The ultimate tensile strength, strain-to-break, and static toughness of the composite materials are found to decrease as a function of sub-T(g) annealing time, while no weight loss is observed. Time-dependent changes in properties are explained by a physical aging concept based on free-volume decreases in the nonequilibrium glassy state of network epoxies, and results imply that changes in composite properties may occur with the service time.

Kong, E. S. W.↗
NASA NTRSDate not supplied

Simulation and Modeling of Hypersonic Turbulent Boundary Layers Subject to Favorable Pressure Gradients due to Streamline Curvature

Direct numerical simulations (DNS) of favorable-pressure-gradient turbulent boundary layers are presented for a nominal freestream Mach number of 5, with the objective of assessing the limitations of the currently available Reynolds-averaged Navier-Stokes (RANS) models.The wall geometry and flow conditions of the DNS are representative of the experimental data for a Mach 4.9 turbulent boundary layer that was tested on a two-dimensional planar convexwall model in the high-speed blow-down wind tunnel located at the National Aerothermochemistry Laboratory at Texas A&M University. The favorable pressure gradient is induced bythe streamwise surface curvature. The DNS results will be compared with experimental measurements and RANS computations for the same flow conditions and wall geometry. The DNS datasets will also be analyzed to provide an improved physical understanding of hypersonic boundary-layer turbulence subject to mechanical nonequilibrium, including the validity of Morkovin’s hypothesis and the various available compressibility transformations, as well as to obtain turbulence statistics that are relevant to RANS modeling, including the distribution ofeddy viscosity, the budgets of turbulent kinetic energy and Reynolds stresses, and the velocity-temperature correlations. The RANS predictions will be obtained by using both the commonly used one- and two-equation models that assume a constant turbulent Prandtl number and an algebraic, variable Prandtl number model for the turbulent energy flux.

turbulent boundary layers↗
DOE OSTI2023

Tuning nonequilibrium phase transitions with inertia

In striking contrast to equilibrium systems, inertia can profoundly alter the structure of active systems. Here, we demonstrate that driven systems can exhibit effective equilibrium-like states with increasing particle inertia, despite rigorously violating the fluctuation–dissipation theorem. Increasing inertia progressively eliminates motility-induced phase separation and restores equilibrium crystallization for active Brownian spheres. This effect appears to be general for a wide class of active systems, including those driven by deterministic time-dependent external fields, whose nonequilibrium patterns ultimately disappear with increasing inertia. The path to this effective equilibrium limit can be complex, with finite inertia sometimes acting to accentuate nonequilibrium transitions. The restoration of near equilibrium statistics can be understood through the conversion of active momentum sources to passive-like stresses. Unlike truly equilibrium systems, the effective temperature is now density dependent, the only remnant of the nonequilibrium dynamics. Further, this density-dependent temperature can in principle introduce departures from equilibrium expectations, particularly in response to strong gradients. Our results provide additional insight into the effective temperature ansatz while revealing a mechanism to tune nonequilibrium phase transitions.

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗
DOE OSTI2023

Nonequilibrium design strategies for functional colloidal assemblies

Here, we use a nonequilibrium variational principle to optimize the steady-state, shear-induced interconversion of self-assembled nanoclusters of DNA-coated colloids. Employing this principle within a stochastic optimization algorithm allows us to identify design strategies for functional materials. We find that far-from-equilibrium shear flow can significantly enhance the flux between specific colloidal states by decoupling trade-offs between stability and reactivity required by systems in equilibrium. For isolated nanoclusters, we find nonequilibrium strategies for amplifying transition rates by coupling a given reaction coordinate to the background shear flow. We also find that shear flow can be made to selectively break detailed balance and maximize probability currents by coupling orientational degrees of freedom to conformational transitions. For a microphase consisting of many nanoclusters, we study the flux of colloids hopping between clusters. We find that a shear flow can amplify the flux without a proportional compromise on the microphase structure. This approach provides a general means of uncovering design principles for nanoscale, autonomous, functional materials driven far from equilibrium.

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗
DOE OSTI2022

Nonequilibrium statistical mechanics and optimal prediction of partially-observed complex systems

Abstract Only a subset of degrees of freedom are typically accessible or measurable in real-world systems. As a consequence, the proper setting for empirical modeling is that of partially-observed systems. Notably, data-driven models consistently outperform physics-based models for systems with few observable degrees of freedom; e.g. hydrological systems. Here, we provide an operator-theoretic explanation for this empirical success. To predict a partially-observed system’s future behavior with physics-based models, the missing degrees of freedom must be explicitly accounted for using data assimilation and model parametrization. Data-driven models, in contrast, employ delay-coordinate embeddings and their evolution under the Koopman operator to implicitly model the effects of the missing degrees of freedom. We describe in detail the statistical physics of partial observations underlying data-driven models using novel maximum entropy and maximum caliber measures. The resulting nonequilibrium Wiener projections applied to the Mori–Zwanzig formalism reveal how data-driven models may converge to the true dynamics of the observable degrees of freedom. Additionally, this framework shows how data-driven models infer the effects of unobserved degrees of freedom implicitly, in much the same way that physics models infer the effects explicitly. This provides a unified implicit-explicit modeling framework for predicting partially-observed systems, with hybrid physics-informed machine learning methods combining both implicit and explicit aspects.

97 MATHEMATICS AND COMPUTING↗