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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 379 records · Page 21
All sourcesNASA NTRSDOE OSTI
DOE OSTI2026

Design Rules for Open-Shell Molecular Wires: Insights from Correlated Many-Body Transport

Open-shell π-conjugated systems have emerged as promising molecular wires that can sustain unusually high low-bias conductance over tens of nanometers. However, predictive design rules remain limited because near-degeneracy and spin polarization give rise to correlated electronic states that are not reliably captured by standard density functional theory and Landauer transport descriptions. Here, we establish physically transparent design rules for long-range, weakly length-dependent charge transport based on the interplay between bond-length alternation and electron–electron interactions. Using a fully correlated transport framework that combines density matrix renormalization group calculations with nonequilibrium Green’s function embedding, we show that weak dimerization maintains spatially extended edge states, while moderate on-site interaction stabilizes open-shell character without excessively separating transport-relevant resonances. This balance yields zero-bias transmission that is largely insensitive to molecular length, providing a route to connect chemically tunable structure to correlated transport beyond mean-field descriptions.

Charge transport↗
DOE OSTI2022

Nonequilibrium sub-10 nm spin-wave soliton formation in FePt nanoparticles

Magnetic nanoparticles such as FePt in the L1 0 phase are the bedrock of our current data storage technology. As the grains become smaller to keep up with technological demands, the superparamagnetic limit calls for materials with higher magnetocrystalline anisotropy. This, in turn, reduces the magnetic exchange length to just a few nanometers, enabling magnetic structures to be induced within the nanoparticles. Here, we describe the existence of spin-wave solitons, dynamic localized bound states of spin-wave excitations, in FePt nanoparticles. We show with time-resolved x-ray diffraction and micromagnetic modeling that spin-wave solitons of sub–10 nm sizes form out of the demagnetized state following femtosecond laser excitation. The measured soliton spin precession frequency of 0.1 THz positions this system as a platform to develop novel miniature devices.

72 PHYSICS OF ELEMENTARY PARTICLES AND FIELDS↗
DOE OSTI2024

Impact of moment-based, energy integrated neutrino transport on microphysics and ejecta in binary neutron star mergers

We present an extensive study of the effects of neutrino transport in three-dimensional general relativistic radiation hydrodynamics (GRHD) simulations of binary neutron star (BNS) mergers using our moment-based, energy-integrated neutrino radiation transport (M1) scheme. Here, we consider a total of eight BNS configurations, while varying equation of state models, mass ratios, and grid resolutions, for a total of 16 simulations. We find that M1 neutrino transport is crucial in modeling the local absorption of neutrinos and the deposition of lepton number throughout the medium. We provide an in-depth look at the effects of neutrinos on the fluid dynamics and luminosity during the late inspiral and postmerger phases, the properties of ejecta and outflow, and the postmerger nucleosynthesis. The simulations presented in this work comprise an extensive study of the combined effect of the equation of state and M1 neutrino transport in GRHD simulations of BNS mergers, and establish that the solution provided by our M1 scheme is robust across system properties.

150 ≤ A ≤ 18959 ≤ A ≤ 8990 ≤ A ≤ 149↗
DOE OSTI2025

Spatial description of dislocation nucleation in the shock response of single-crystal aluminum

Nonequilibrium molecular dynamics simulations of shock loaded single-crystal Al in the $\langle$100$\rangle$, $\langle$110$\rangle$, $\langle$111$\rangle$, and $\langle$123$\rangle$ orientations are conducted to study elastic and plastic shockwave formation and details associated with dislocation activity. A computer vision-based approach is implemented to capture the presence of dislocations and describe their spatial characteristics in the zone of nucleation behind the propagating shockwave. The methodology developed relies on the sequences of images extracted during shock loading that show dislocation activity within a cross section of the sample. Results reveal that the spacing between activated slip systems is orientation dependent and exhibits a modest reduction for the $\langle$100$\rangle$ and $\langle$111$\rangle$ orientations as shock pressure increases. Comparisons are made to existing theoretical models. Such relationships between shock pressure and dislocation activity, extracted from molecular dynamics simulations, can be used to inform higher length scale simulations or modeling of dislocation-based plasticity during shock.

36 MATERIALS SCIENCE↗
DOE OSTI2026

Magnetic hysteresis experiments performed on quantum annealers

While quantum annealers have emerged as versatile and controllable platforms for experimenting on correlated spin systems, the important phenomenology of magnetic memory and hysteresis remain unexplored on hardware designed to escape metastable states via quantum tunneling. Here, we present the first general protocol to experiment on magnetic hysteresis on programmable quantum annealers and implement it on three D-Wave superconducting qubit quantum annealers, using up to thousands of spins, for both ferromagnetic and disordered Ising models, and across different graph topologies. We observe hysteresis loops whose area depends nonmonotonically on quantum fluctuations, exhibiting both expected and unexpected features, such as disorder-induced steps and nonmonotonicities. Our work establishes quantum annealers as a platform for probing nonequilibrium emergent magnetic phenomena, thereby broadening the role of analog quantum computers into foundational questions in condensed matter physics.

71 CLASSICAL AND QUANTUM MECHANICS, GENERAL PHYSIC↗
DOE OSTI2025

Critical fluid dynamics in two and three dimensions

We describe a numerical method for simulating stochastic fluid dynamics near a critical point in the Ising universality class. This theory is known as model H, and is expected to govern the nonequilibrium dynamics of quantum chromodynamics (QCD) near a possible critical endpoint of the phase transition between a hadron liquid and the quark-gluon plasma. The numerical algorithm is based on a Metropolis scheme, and automatically ensures that the distribution function of the hydrodynamic variables in equilibrium is independent of the transport coefficients and only governed by the microscopic free energy. We verify dynamic scaling near the critical point of a two and three-dimensional fluid and extract the associated critical exponent z. Here, we find z≃3 in three dimensions, and z≃2 for a two-dimensional fluid. In a finite system, we observe a crossover between the mean field value z=4 and the true critical exponent z≃3 (z≃2 in d=2). This crossover is governed by the values of the correlation length and the renormalized shear viscosity.

73 NUCLEAR PHYSICS AND RADIATION PHYSICS↗
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 OSTI2024

Long-lived topological time-crystalline order on a quantum processor

Abstract Topologically ordered phases of matter elude Landau’s symmetry-breaking theory, featuring a variety of intriguing properties such as long-range entanglement and intrinsic robustness against local perturbations. Their extension to periodically driven systems gives rise to exotic new phenomena that are forbidden in thermal equilibrium. Here, we report the observation of signatures of such a phenomenon—a prethermal topologically ordered time crystal—with programmable superconducting qubits arranged on a square lattice. By periodically driving the superconducting qubits with a surface code Hamiltonian, we observe discrete time-translation symmetry breaking dynamics that is only manifested in the subharmonic temporal response of nonlocal logical operators. We further connect the observed dynamics to the underlying topological order by measuring a nonzero topological entanglement entropy and studying its subsequent dynamics. Our results demonstrate the potential to explore exotic topologically ordered nonequilibrium phases of matter with noisy intermediate-scale quantum processors.

Science & Technology - Other Topics↗
DOE OSTI2026

Universal progression of structure and dynamics in colloidal nanocrystal gels during salt-accelerated aging

Controlling the structure and function of colloidal gels requires a detailed understanding of how the various components govern network formation and aging. In particular, molecular additives like salts are widely used to tune interparticle interactions, yet their influence on gelation pathways in complex systems such as colloidal nanocrystal gels remains inadequately understood. Here, we investigate how noncoordinating salts modulate the evolution of gels formed using chemically linked tin-doped indium oxide nanocrystals. Through combined structural, dynamic, and kinetic analyses, we demonstrate that increasing salt concentration accelerates gelation. When rescaled by salt-dependent characteristic times, the evolution collapses onto universal trajectories, revealing a time-salt superposition principle. The universality extends across length scales, suggesting a consistent salt-dependent mechanism that controls both local structuring and macroscopic network formation. This observed salt modulation of structure and dynamics provides a predictive basis for controlling the kinetics of nonequilibrium nanocrystal gel assembly, enhancing the rational design of functional nanomaterials with tunable properties.

36 MATERIALS SCIENCE↗
DOE OSTI2022

Towards string order melting of spin-1 particle chains in superconducting transmons using optimal control

Utilizing optimal control to simulate a model Hamiltonian is an emerging strategy that leverages the intrinsic physics of a device with digital quantum simulation methods. Here we evaluate optimal control for probing the nonequilibrium properties of symmetry-protected topological (SPT) states simulated with superconducting hardware. Assuming a tunable transmon architecture, we cast the evolution of these SPT states as a series of one- and two-site pulse optimization problems that are solved in the presence of leakage constraints. From the generated pulses, we classically simulate the time-dependent melting of the perturbed SPT string order across a six-site model with an average state infidelity of 10 -3 . The feasibility of these pulses as well as their efficient application indicate that high-fidelity simulations of string order melting are within reach of current quantum computing systems.

75 CONDENSED MATTER PHYSICS, SUPERCONDUCTIVITY AND↗
DOE OSTI2024

Active oscillatory associative memory

Traditionally, physical models of associative memory assume conditions of equilibrium. Here, we consider a prototypical oscillator model of associative memory and study how active noise sources that drive the system out of equilibrium, as well as nonlinearities in the interactions between the oscillators, affect the associative memory properties of the system. Our simulations show that pattern retrieval under active noise is more robust to the number of learned patterns and noise intensity than under passive noise. To understand this phenomenon, we analytically derive an effective energy correction due to the temporal correlations of active noise in the limit of short correlation decay time. We find that active noise deepens the energy wells corresponding to the patterns by strengthening the oscillator couplings, where the more nonlinear interactions are preferentially enhanced. Using replica theory, we demonstrate qualitative agreement between this effective picture and the retrieval simulations. Our work suggests that the nonlinearity in the oscillator couplings can improve memory under nonequilibrium conditions.

Chemistry↗
DOE OSTI2022

Minijet quenching in a concurrent jet + hydro evolution and the nonequilibrium quark-gluon plasma

Minijets, created by perturbative hard QCD collisions at moderate energies, can represent a significant portion of the total multiplicity of a heavy-ion collision event. Since their transverse momenta are initially larger than the typical saturation scale describing the bulk of the equilibrating quark-gluon plasma (QGP), they ought to be described through the physics of parton energy loss. Indeed, their typical stopping distances are larger than the usual hydrodynamization time, so they do not in general hydrodynamize at the same pace than the bulk of the collision. Therefore, in general minijets cannot be described solely by a unique preequilibrium stage that bridges the initial, overoccupied glasma state, with the hydrodynamical evolution. In this work we make use of a new concurrent minijet+hydrodynamic framework in which the properties of the hydrodynamically evolving QGP are modified due to the injection of energy and momentum from the minijets. We study the system for different choices of the minimum transverse momentum associated with minijet production. In order to achieve a realistic description of charged particle multiplicity, the amount of entropy associated to the low- x initial state needs to be reduced. Moreover, the fact that the injected momentum from the randomly oriented minijets is not correlated with the spatial gradients of the system reduces overall flow, and the value of the QGP transport coefficients needs to be reduced accordingly in order to describe the measured flow coefficients in experiments. They are, in effect, an important new source of fluctuations, resulting in a spikier, notably modified hydrodynamical evolution when compared to the scenario in which the presence of minijets is ignored. We avow that their abundance makes it necessary to include their physics in holistic descriptions of heavy-ion collisions. We discuss the impact of the minijets on a number of observables, such as p T spectra and p T -differential flow v n for a wide range of centrality classes. In contrast to elliptic, triangular or quadrangular flow, here we find that directed flow, v 1 , has the strongest potential to discriminate between different minijet production rates.

73 NUCLEAR PHYSICS AND RADIATION PHYSICS↗
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↗
DOE OSTI2020

Electrode-molecule energy level offsets in a gold-benzene diamine-gold single molecule tunnel junction

One means for describing electron transport across single molecule tunnel junctions (MTJs) is to use density functional theory (DFT) in conjunction with a nonequilibrium Green’s function formalism. This description relies on interpreting solutions to the Kohn–Sham (KS) equations used to solve the DFT problem as quasiparticle (QP) states. Many practical DFT implementations suffer from electron self-interaction errors and an inability to treat charge image potentials for molecules near metal surfaces. For MTJs, the overall effect of these errors is typically manifested as an overestimation of electronic currents. Correcting KS energies for self-interaction and image potential errors results in MTJ current–voltage characteristics in close agreement with measured currents. An alternative transport approach foregoes a QP picture and solves for a many-electron wavefunction on the MTJ subject to open system boundary conditions. It is demonstrated that this many-electron method provides similar results to the corrected QP picture for electronic current. The analysis of these two distinct approaches is related through corrections to a junction’s electronic structure beyond the KS energies for the case of a benzene diamine molecule bonded between two gold electrodes.

Szepieniec, Mark S.↗
DOE OSTI2021

Nonadiabatic Phase Transition with Broken Chiral Symmetry

We explore nonadiabatic quantum phase transitions in an Ising spin chain with a linearly time-dependent transverse field and two different spins per unit cell. Such a spin system passes through critical points with gapless excitations, which support nonadiabatic transitions. Nevertheless, we find that the excitations on one of the chain sublattices are suppressed in the nearly adiabatic regime exponentially. Furthermore, we reveal a coherent mechanism to induce exponentially large density separation for different quasiparticles.

1-dimensional spin chains↗
DOE OSTI2020

Observation of Universal Quench Dynamics and Townes Soliton Formation from Modulational Instability in Two-Dimensional Bose Gases

We experimentally study universal nonequilibrium dynamics of two-dimensional atomic Bose gases quenched from repulsive to attractive interactions. Here, we observe the manifestation of modulational instability that, instead of causing collapse, fragments a large two-dimensional superfluid into multiple wave packets universally around a threshold atom number necessary for the formation of Townes solitons. We confirm that the density distributions of quench-induced solitary waves are in excellent agreement with the stationary Townes profiles. Furthermore, our density measurements in the space and time domain reveal detailed information about this dynamical process, from the hyperbolic growth of density waves, the formation of solitons, to the subsequent collision and collapse dynamics, demonstrating multiple universal behaviors in an attractive many-body system in association with the formation of a quasistationary state.

74 ATOMIC AND MOLECULAR PHYSICS↗
DOE OSTI2025

Bottomonium suppression in pNRQCD and open quantum system approach

By employing the potential non-relativistic quantum chromodynamics (pNRQCD) effective field theory within an open quantum system framework, we derive a Lindblad equation governing the evolution of the heavy-quarkonium reduced density matrix, accurate to next-to-leading order (NLO) in the ratio of the state's binding energy to the medium's temperature [1]. The derived NLO Lindblad equation provides a more reliable description of heavy-quarkonium evolution in the quark-gluon plasma at low temperatures compared to the leading-order truncation. For phenomenological applications, we numerically solve this equation using the quantum trajectories algorithm. By averaging over Monte Carlo-sampled quantum jumps, we obtain solutions without truncation in the angular momentum quantum number of the considered states. Our analysis highlights the importance of quantum jumps in the nonequilibrium evolution of bottomonium states within the quark-gluon plasma [2]. Additionally, we demonstrate that the quantum regeneration of singlet states from octet configurations is essential to explain experimental observations of bottomonium suppression. The heavy-quarkonium transport coefficients used in our study align with recent lattice QCD determinations.

72 PHYSICS OF ELEMENTARY PARTICLES AND FIELDS↗
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↗