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Results for “nonequilibrium steady states”

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 109 records · Page 6
All sourcesNASA NTRSDOE OSTI
DOE OSTI2020

Atomistic simulations of the thermal conductivity of liquids

We present a method based on sinusoidal approach to equilibrium molecular dynamics (SAEMD) to compute the thermal conductivity of liquids Similar to nonequilibrium molecular dynamics, and unlike equilibrium simulations based on the Green-Kubo formalism, the method only requires the calculation of forces and total energies. The evaluation of heat fluxes and energy densities is not necessary, thus offering the promise of efficiently implementing first principles simulations based on density functional theory or deep molecular dynamics. Our approach is a generalization of SAEMD for solids, where the thermal conductivity is computed in the steady state, instead of a transient regime, thus properly taking into account diffusive terms in the heat equation. We present results for liquid water at ambient conditions and under pressure and discuss simulation requirements to obtain converged values of the thermal conductivity as a function of size and simulation time.

36 MATERIALS SCIENCE↗
DOE OSTI2021

Nonlinear Shear Rheology of Entangled Polymer Rings

Steady-state shear viscosity η($\bar{γ}$) of unconcatenated ring polymer melts as a function of the shear rate $\bar{γ}$ is studied by a combination of experiments, simulations, and theory. Experiments using polystyrenes with Z ≈ 5 and Z ≈ 11 entanglements indicate weaker shear thinning for rings compared to linear polymers exhibiting power law scaling of shear viscosity η ~ $\bar{γ}$ –0.56 ± 0.02 , independent of chain length, for Weissenberg numbers up to about 10 2 . Nonequilibrium molecular dynamics simulations using the bead-spring model reveal a similar behavior with η ~ $\bar{γ}$ -0.57 ± 0.08 for 4 ≤ Z ≤ 57. Viscosity decreases with chain length for high $\bar{γ}$. In our experiments, we see the onset of this regime, and in simulations, which we extended to Wi ~ 10 4 , the nonuniversality is fully developed. In addition to a naive scaling theory yielding for the universal regime η ~ $\bar{γ}$ –0.57 , we developed a novel shear slit model explaining many details of observed conformations and dynamics as well as the chain length-dependent behavior of viscosity at large $\bar{γ}$. The signature feature of the model is the presence of two distinct length scales: the size of tension blobs and much larger thickness of a shear slit in which rings are self-consistently confined in the velocity gradient direction and which is dictated by the size of a chain section with relaxation time 1/$\bar{γ}$. These two length scales control the two normal stress differences. In this model, the chain length-dependent onset of nonuniversal behavior is set by tension blobs becoming as small as about one Kuhn segment. This model explains the approximate applicability of the Cox–Merz rule for ring polymers.

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗
NASA NTRS1989

Flux splitting algorithms for two-dimensional viscous flows with finite-rate chemistry

The Roe flux difference splitting method was extended to treat 2-D viscous flows with nonequilibrium chemistry. The derivations have avoided unnecessary assumptions or approximations. For spatial discretization, the second-order Roe upwind differencing is used for the convective terms and central differencing for the viscous terms. An upwind-based TVD scheme is applied to eliminate oscillations and obtain a sharp representation of discontinuities. A two-state Runge-Kutta method is used to time integrate the discretized Navier-Stokes and species transport equations for the asymptotic steady solutions. The present method is then applied to two types of flows: the shock wave/boundary layer interaction problems and the jet in cross flows.

Shuen, Jian-Shun↗
DOE OSTI2024

Learning stochastic dynamics and predicting emergent behavior using transformers

We show that a neural network originally designed for language processing can learn the dynamical rules of a stochastic system by observation of a single dynamical trajectory of the system, and can accurately predict its emergent behavior under conditions not observed during training. We consider a lattice model of active matter undergoing continuous-time Monte Carlo dynamics, simulated at a density at which its steady state comprises small, dispersed clusters. We train a neural network called a transformer on a single trajectory of the model. The transformer, which we show has the capacity to represent dynamical rules that are numerous and nonlocal, learns that the dynamics of this model consists of a small number of processes. Forward-propagated trajectories of the trained transformer, at densities not encountered during training, exhibit motility-induced phase separation and so predict the existence of a nonequilibrium phase transition. Transformers have the flexibility to learn dynamical rules from observation without explicit enumeration of rates or coarse-graining of configuration space, and so the procedure used here can be applied to a wide range of physical systems, including those with large and complex dynamical generators.

97 MATHEMATICS AND COMPUTING↗
NASA NTRSDate not supplied

Analysis of Nonequilibrium Molecular Nitrogen Ultraviolet Radiation in Pure N2 Shockwaves

This paper presents an analysis of data previously reported from a test series in the Electric Arc Shock Tube Facility for incident shocks composed of pure Nitrogen. The present work focuses on the lowest velocity measured in the test (approximately 7 km/s) where molecular radiation is significant. Analysis of the spectral data with the NEQAIR radiative transport code obtains post-shock trends in temperature and number densities of the states of N2. The results suggest that chemical, and possibly thermal, equilibrium has not been obtained within the distance/time measured (about 5 cm/120 s). In the nonequilibrium region of the shock, differences between rotational temperatures of different species are observed, as well as differences between rotational and vibrational temperatures. Population of rotational states above the dissociation limit is observed to occur over a distance of several cm. Finally, these data suggest that predissociation strongly affects the C^3 Π_u state of N2, leading to a lower measured radiation than predicted. An effective average pre-dissociation rate is shown to produce reasonable agreement under quasi-steady state approximation.

Augustin Tibere Inglesse↗
NASA NTRSDate not supplied

Analysis of nonequilibrium molecular nitrogen ultraviolet radiation in pure N2 shockwaves

An analysis of data previously reported from a test series in the Electric Arc Shock Tube Facility for incident shocks composed of pure Nitrogen was performed. The present work focuses on the lowest velocity measured in the test (approximately 7 km/s) where molecular radiation is significant. Analysis of the spectral data with the NEQAIR radiative transport code obtains post-shock trends in temperature and number densities of the states of N2. The results suggest that chemical, and possibly thermal, equilibrium has not been obtained within the distance/time measured (about 5 cm/120 ms). In the nonequilibrium region of the shock, differences between rotational temperatures of different species are observed, as well as differences between rotational and vibrational temperatures. Population of rotational states above the dissociation limit is observed to occur over a distance of several cm. Finally, these data suggest that predissociation strongly affects the C^3 Π_u state of N2, leading to a lower measured radiation than predicted. An effective average pre-dissociation rate is shown to produce reasonable agreement under quasi-steady state approximation.

Augustin Tibere-Inglesse↗
DOE OSTI2025

Shear Response of Ionizable Polymer Melts at the Crossover from Ionomers to Polyelectrolytes

Nonlinear shear response of polymers is affected by inherent barriers for diffusive motion, including entanglements and topology. In ionizable polymers, ionic clusters further constrain the intrinsic dynamics of the polymers, significantly enhancing their viscosity. Here, using fully atomistic molecular dynamics simulations, the nonlinear shear response of ionizable polymers is presented, across the transition from the ionomer regime where distinctive clusters dominate the structure to the polyelectrolyte regime where clusters percolate, in polystyrene randomly sulfonated with fractions of SO 3 − groups of f = 0.20 and 0.35, in pristine and tetrahydrofuran (THF) swollen polyelectrolyte melts. For f = 0.20, the ionic clusters first fracture into smaller clusters followed by splitting into individual ionic groups and eventually reform. At higher f, the clusters morph in shape but do not break under high shear. At very high shear rates, all of the chains stretch and recoil rapidly. As the shear rate is reduced, some chains stretch and recoil, while others remain largely unaffected by the shear. Macroscopically, for all systems, the shear viscosity displays initially an elastic response, followed by nonlinear shear stress overshoot and, eventually, a steady state. The evolution of viscosity with time and shear reflects that of the ionizable domains.

cluster chemistry↗
DOE OSTI2022

Realistic simulations of spin squeezing and cooperative coupling effects in large ensembles of interacting two-level systems

We describe an efficient numerical method for simulating the dynamics of interacting spin ensembles in the presence of dephasing and decay. The method builds on the discrete truncated Wigner approximation for isolated systems, which combines the mean-field dynamics of a spin ensemble with a Monte Carlo sampling of discrete initial spin values to account for quantum correlations. Here we show how this approach can be generalized for dissipative spin systems by replacing the deterministic mean-field evolution by a stochastic process, which describes the decay of coherences and populations while preserving the length of each spin. We demonstrate the application of this technique for simulating nonclassical spin-squeezing effects or the dynamics and steady states of cavity QED models with 10 5 interacting two-level systems. This opens up the possibility to perform accurate real-scale simulations of a diverse range of experiments in quantum optics or with solid-state spin ensembles under realistic laboratory conditions.

71 CLASSICAL AND QUANTUM MECHANICS, GENERAL PHYSIC↗
NASA NTRS2001

Computational Aerothermodynamics in Aeroassist Applications

Aeroassisted planetary entry uses atmospheric drag to decelerate spacecraft from super-orbital to orbital or suborbital velocities. Numerical simulation of flow fields surrounding these spacecraft during hypersonic atmospheric entry is required to define aerothermal loads. The severe compression in the shock layer in front of the vehicle and subsequent, rapid expansion into the wake are characterized by high temperature, thermo-chemical nonequilibrium processes. Implicit algorithms required for efficient, stable computation of the governing equations involving disparate time scales of convection, diffusion, chemical reactions, and thermal relaxation are discussed. Robust point-implicit strategies are utilized in the initialization phase; less robust but more efficient line-implicit strategies are applied in the endgame. Applications to ballutes (balloon-like decelerators) in the atmospheres of Venus, Mars, Titan, Saturn, and Neptune and a Mars Sample Return Orbiter (MSRO) are featured. Examples are discussed where time-accurate simulation is required to achieve a steady-state solution.

Gnoffo, Peter A.↗
DOE OSTI2025

Achieving designed texture and flows in bulk active nematics using optimal control theory

Being intrinsically nonequilibrium, active materials can potentially perform functions that would be thermodynamically forbidden in passive materials. However, active systems have diverse local attractors that correspond to distinct dynamical states, many of which exhibit chaotic turbulent-like dynamics and thus cannot perform work or useful functions. Designing such a system to choose a specific dynamical state is a formidable challenge. Motivated by recent advances enabling optogenetic control of experimental active materials, we describe an optimal control theory framework that identifies a spatiotemporal sequence of light-generated activity that drives an active nematic system toward a prescribed dynamical steady state. Active nematics are unstable to spontaneous defect proliferation and chaotic streaming dynamics in the absence of control. We demonstrate that optimal control theory can compute activity fields that redirect the dynamics into a variety of alternative dynamical programs and functions. This includes dynamically reconfiguring between states, selecting and stabilizing emergent behaviors that do not correspond to attractors, and are hence unstable in the uncontrolled system. Furthermore, our results provide a roadmap to leverage optical control methods to rationally design structure, dynamics, and function in a wide variety of active materials.

Complex systems theory↗
NASA NTRS2001

The Transient Dendritic Solidification Experiment (TDSE)

Dendritic solidification is a common mode of solidification. It is also an important model problem in nonequilibrium physics and pattern formation physics. Current theories couple the transfer of latent heat with selection mechanisms at the interface. Measurements of succinonitrile (SCN) dendrites in microgravity show reasonable agreement between heat transfer predictions and experiment. However, data and analysis for assessing interfacial physics theories are less definitive. We are studying, and will present data on, transient effects in dendritic growth of SCN. We employ the Clapeyron pressure/melting temperature effect to make a rapid change in a sample's hydrostatic pressure, and thereby rapidly change the specimen's melting temperature, forcing the dendrite to select a new steady-state. These initial measurements show some surprising and non-intuitive effects.

Koss, M. B.↗
DOE OSTI2024

Effect of Cathode Cooling in Three-Dimensional Simulations of an Atmospheric Pressure Glow Discharge

The Atmospheric Pressure Glow Discharge (APGD) is a relatively simple and versatile plasma source used in a wide range of applications. Active cooling of the cathode can effectively mitigate instabilities, leading to glow-to-arc transitions. This study investigates the effect of varying the degree of cathode cooling in APGD with a planar cathode in helium. The plasma flow model incorporates mass conservation, chemical species transport, momentum conservation, conservation of thermal energy of heavy species and of electrons, and electrostatics. The model is applied to time-dependent simulations through a three-dimensional computational domain describing the whole discharge, without geometric symmetry or steady-state assumptions. Simulations of an experimentally characterized APGD explore the effects of electric current and cathode cooling—ranging from thermally insulated to extreme convective cooling. Results show the formation of an annular region with high electric field over the cathode surface under conditions of high current and low cooling.

70 PLASMA PHYSICS AND FUSION TECHNOLOGY↗
NASA NTRS1990

Morphological instability in rapid directional solidification

Mullins and Sekerka (1964) showed for fixed temperature gradient that the planar interface is linearly stable for all pulling speeds V above some critical value, the absolute stability limit. Near this limit, where solidification rates are rapid, the assumption of local equilibrium at the interface may be violated. Here, nonequilibrium effects are incorporated into a linear stability analysis of the planar front by allowing the segregation coefficient and interface temperature to depend on V in a thermodynamically consistent way. The absolute stability limit of the cellular mode is modified. A new oscillatory state is formed which, in the absence of latent heat, has a critical wavenumber of zero; by itself this instability would lead to the formation of solute bands in the solid. This mode has its own absolute-stability limit determined by solute trapping and kinetics. Under certain conditions, there exists a window of stability above the steady absolute-stability boundary and below the oscillatory-stability boundary; here the planar segregation-free state is restabilized.

Merchant, G. J.↗
DOE OSTI2022

Initial transient stage of pin-to-pin nanosecond repetitively pulsed discharges in air

In this work, evolution of parameters of nanosecond repetitively pulsed (NRP) discharges in pin-to-pin configuration in air was studied during the transient stage of initial 20 discharge pulses. Gas and plasma parameters in the discharge gap were measured using coherent microwave scattering, optical emission spectroscopy, and laser Rayleigh scattering for NRP discharges at repetition frequencies of 1, 10, and 100 kHz. Memory effects (when perturbations induced by the previous discharge pulse would not decay fully until the subsequent pulse) were detected for the repetition frequencies of 10 and 100 kHz. For 10 kHz NRP discharge, the discharge parameters experienced significant change after the first pulse and continued to substantially fluctuate between subsequent pulses due to rapid evolution of gas density and temperature during the 100 μs inter-pulse time caused by intense redistribution of the flow field in the gap on that time scale. For 100 kHz NRP discharge, the discharge pulse parameters reached a new steady-state at about five pulses after initiation. Further, this new steady-state was associated with well-reproducible parameters between the discharge pulses and substantial reduction in breakdown voltage, discharge pulse energy, and electron number density in comparison to the first discharge pulse. For repetition frequencies 1–100 kHz considered in this work, the memory effects can be likely attributed to the reduction in gas number density and increase in the gas temperature that cannot fully recover to ambient conditions before subsequent discharge pulses.

42 ENGINEERING↗
DOE OSTI2020

Entanglement Hamiltonian of Many-Body Dynamics in Strongly Correlated Systems

A powerful perspective in understanding nonequilibrium quantum dynamics is through the time evolution of its entanglement content. Yet apart from a few guiding principles for the entanglement entropy,to date, much less is known about the refined characteristics of entanglement propagation. In this paper we unveil signatures of the entanglement evolving and information propagating out of equilibrium, from the view of the entanglement Hamiltonian. We investigate quantum quench dynamics of prototypical Bose-Hubbard model using state-of-the-art numerical technique combined with conformal field theory. Before reaching equilibrium, it is found that a current operator emerges in the entanglement Hamiltonian, implying that entanglement spreading is carried by particle flow. In the long-time limit the subsystem enters a steady phase, evidenced by the dynamic convergence of the entanglement Hamiltonian to the expectation of a thermal ensemble. Importantly, the entanglement temperature in steady state is spatially independent,which provides an intuitive trait of equilibrium. These findings not only provide crucial information on how equilibrium statistical mechanics emerges in many-body dynamics, but also add a tool to exploring quantum dynamics from the perspective of the entanglement Hamiltonian.

36 MATERIALS SCIENCE↗
DOE OSTI2023

Collisional-energy-cascade model for nonthermal velocity distributions of neutral atoms in plasmas

Nonthermal velocity distributions with much greater tails than a Maxwellian have been observed for radical atoms in plasmas for a long time. Historically, such velocity distributions have been modeled by a two-temperature Maxwell distribution. In this paper, I propose a model based on collisional energy cascade, which has been studied in the field of granular materials. In the collisional energy cascade, a particle ensemble undergoes energy input at the high-energy region, entropy production by elastic collisions among particles, and energy dissipation. For radical atoms, energy input may be caused by the Franck-Condon energy of molecular dissociation or charge-exchange collision with hot ions, and the input energy is eventually dissipated by collisions with the walls. Here, I show that the steady-state velocity distribution in the collisional energy cascade is approximated by the generalized Mittag-Leffler distribution, which is a one-parameter extension of the Maxwell distribution. This parameter indicates the degree of the nonthermality and is related to the relative importance of energy dissipation over entropy production. This model is compared with a direct molecular dynamics simulation for simplified gaseous systems with energy input, as well as some experimentally observed velocity distributions of light radicals in plasmas.

70 PLASMA PHYSICS AND FUSION TECHNOLOGY↗
DOE OSTI2021

Thermal gradient effect on helium and self-interstitial transport in tungsten

First-wall materials in a fusion reactor are expected to withstand harsh conditions, with high heat and particle fluxes that modify the materials microstructure. These fluxes will create strong gradients of temperature and concentration of diverse species. Besides the He ash and the hydrogenic species, neutron particles generated in the fusion reaction will collide with the material creating intrinsic defects, such as vacancies, self-interstitials atoms (SIAs), and clusters of such point defects. These defects and the He atoms will then migrate in the presence of the aforementioned gradients. In this study, we use nonequilibrium molecular dynamics to analyze the transport of He and SIAs in the presence of a thermal gradient in tungsten. We observe that, in all cases, the defects and impurity atoms tend to migrate toward the hot regions of the tungsten sample. The resulting species concentration profiles are exponential distributions, rising toward the hot regions of the sample, in agreement with irreversible thermodynamics analysis. For both He atoms and SIAs, we find that the resulting species flux is directed opposite to the heat flux, indicating that species transport is governed by a Soret effect (thermal-gradient-driven diffusion) characterized by a negative heat of transport that drives species diffusion uphill (from the cooler to the hot regions of the sample). Here, we demonstrate that the steady-state species profiles obtained accounting for the Soret effect vary significantly from those where temperature-gradient-driven transport is not considered and discuss the implications of such a Soret effect on the response to plasma exposure of plasma-facing tungsten.

36 MATERIALS SCIENCE↗
DOE OSTI2022

Solving quasi-free and quadratic Lindblad master equations for open fermionic and bosonic systems

The dynamics of Markovian open quantum systems are described by Lindblad master equations. For fermionic and bosonic systems that are quasi-free, i.e. with Hamiltonians that are quadratic in the ladder operators and Lindblad operators that are linear in the ladder operators, we derive the equation of motion for the covariance matrix. This determines the evolution of Gaussian initial states and the steady states, which are also Gaussian. Using ladder super-operators (a.k.a. third quantization), here we show how the Liouvillian can be transformed to a many-body Jordan normal form which also reveals the full many-body spectrum. Extending previous work by Prosen and Seligman, we treat fermionic and bosonic systems on equal footing with Majorana operators, shorten and complete some derivations, also address the odd-parity sector for fermions, give a criterion for the existence of bosonic steady states, cover non-diagonalizable Liouvillians also for bosons, and include quadratic systems. In extension of the quasi-free open systems, quadratic open systems comprise additional Hermitian Lindblad operators that are quadratic in the ladder operators. While Gaussian states may then evolve into non-Gaussian states, the Liouvillian can still be transformed to a useful block-triangular form, and the equations of motion for k-point Green’s functions form a closed hierarchy. Based on this formalism, results on criticality and dissipative phase transitions in such models are discussed in a companion paper.

71 CLASSICAL AND QUANTUM MECHANICS, GENERAL PHYSIC↗