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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 19 records
All sourcesNASA NTRSDOE OSTI
DOE OSTI2021

The Transient Covalent Bond in Abiotic Nonequilibrium Systems

Abstract Biochemical systems accomplish many critical functions with by operating out‐of‐equilibrium using the energy of chemical fuels. The formation of a transient covalent bond is a simple but very effective tool in designing analogous reaction networks. This Minireview focuses on the fuel chemistries that have been used to generate transient bonds in recent demonstrations of abiotic nonequilibrium systems (i.e., systems that do not make use of biological components). Fuel reactions are divided into two fundamental classifications depending on whether the fuel contributes structural elements to the activated state, a distinction that dictates how they can be used. Reported systems are further categorized by overall fuel reaction (e.g., hydrolysis of alkylating agents, carbodiimide hydration) and illustrate how similar chemistry can be used to effect a wide range of nonequilibrium behavior, ranging from self‐assembly to the operation of molecular machines.

Kariyawasam, Lasith S.↗
DOE OSTI2020

The Transient Covalent Bond in Abiotic Nonequilibrium Systems

Biochemical systems accomplish many critical functions with by operating out-of-equilibrium using the energy of chemical fuels. The formation of a transient covalent bond is a simple but very effective tool in designing analogous reaction networks. This Minireview focuses on the fuel chemistries that have been used to generate transient bonds in recent demonstrations of abiotic nonequilibrium systems (i.e., systems that do not make use of biological components). Here, fuel reactions are divided into two fundamental classifications depending on whether the fuel contributes structural elements to the activated state, a distinction that dictates how they can be used. Reported systems are further categorized by overall fuel reaction (e.g., hydrolysis of alkylating agents, carbodiimide hydration) and illustrate how similar chemistry can be used to effect a wide range of nonequilibrium behavior, ranging from self-assembly to the operation of molecular machines.

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗
DOE OSTI2025

Universal energy-speed-accuracy trade-offs in driven nonequilibrium systems

The connection between measure theoretic optimal transport and dissipative nonequilibrium dynamics provides a language for quantifying nonequilibrium control costs, leading to a collection of thermodynamic speed limits, which rely on the assumption that the target probability distribution is perfectly realized. This is almost never the case in experiments or numerical simulations, so here we address the situation in which the external controller is imperfect. We obtain a lower bound for the dissipated work in generic nonequilibrium control problems that (1) is asymptotically tight and (2) matches the thermodynamic speed limit in the case of optimal driving. Along with analytically solvable examples, we refine this imperfect driving notion to systems in which the controlled degrees of freedom are slow relative to the nonequilibrium relaxation rate, and identify independent energy contributions from fast and slow degrees of freedom. Furthermore, we develop a strategy for optimizing minimally dissipative protocols based on optimal transport flow matching, a generative machine learning technique. Furthermore, this latter approach ensures the scalability of both the theoretical and computational framework we put forth. Crucially, we demonstrate that we can compute the terms in our bound numerically using efficient algorithms from the computational optimal transport literature and that the protocols we learn saturate the bound.

59 BASIC BIOLOGICAL SCIENCES↗
DOE OSTI2022

Ultrafast X-ray spectroscopy on nonequilibrium systems (Final Report)

The goal of the project has been to theoretically investigate a wide variety of problems related to the use of X-ray spectroscopy in materials science to enhance the impact of the science done at DOE’s user facilities. The focus has generally been on obtaining a deeper understand of new types of X-ray spectroscopy and to provide support for experimentalist working in these fields.

36 MATERIALS SCIENCE↗
DOE OSTI2026

Characterizing skyrmion flow phases with principal component analysis

Principal component analysis (PCA) is a powerful method that can identify patterns in large, complex data sets by constructing low-dimensional order parameters from higher-dimensional feature vectors. There are increasing efforts to use space-and-time-dependent PCA to detect transitions in nonequilibrium systems that are difficult to characterize with equilibrium methods. Here, we demonstrate that feature vectors incorporating the position and velocity information of driven skyrmions moving through random disorder permit PCA to resolve different types of disordered skyrmion motion as a function of driving force and the ratio of the Magnus force to the dissipation. Since the Magnus force creates gyroscopic motion and a finite Hall angle, skyrmions can exhibit a greater range of flow phases than what is observed in overdamped driven systems with quenched disorder. We show that in addition to identifying previously known skyrmion flow phases, PCA detects several additional phases, including different types of channel flow, moving fluids, and partially ordered states. Guided by the PCA analysis, we further characterize the disordered flow phases to elucidate the different microscopic dynamics and show that the changes in the PCA-derived order parameters can be connected to features in bulk transport measures, including the transverse and longitudinal velocity-force curves, differential conductivity, topological defect density, and changes in the skyrmion Hall angle as a function of drive. We discuss how asymmetric feature vectors can be used to improve the resolution of the PCA analysis, and how this technique can be extended to find disordered phases in other nonequilibrium systems with time-dependent dynamics.

36 MATERIALS SCIENCE↗
DOE OSTI2025

Gapless Floquet topology

Symmetry-protected topological (SPT) phases in insulators and superconductors are known for their robust edge modes, linked to bulk invariants through the bulk-boundary correspondence. While this principle traditionally applies to gapped phases, recent advances have extended it to gapless systems, where topological edge-states persist even in the absence of a bulk gap. We extend this framework to periodically driven chains with chiral symmetry, revealing the existence of topological edge zero and π modes despite the lack of bulk gaps in the quasienergy spectrum. By examining the half-period decomposition of chiral evolutions, we construct topological invariants that circumvent the need to define the Floquet Hamiltonian, making them more suitable for generalization to the gapless regime. We provide explicit examples, including generalizations of the Kitaev chain and related spin models, where localized π modes emerge even when the bulk is gapless at the same quasienergy as the edge modes. Here, we numerically study the effect of interactions, which give a finite lifetime to the edge modes in the thermodynamic limit with the decay rate consistent with Fermi's golden rule.

1-dimensional systems↗
DOE OSTI2024

Catalytic enhancement in the performance of the microscopic two-stroke heat engine

Here we consider a model of heat engine operating in the microscopic regime: the two-stroke engine. It produces work and exchanges heat in two discrete strokes that are separated in time. The working body of the engine consists of two d-level systems initialized in thermal states at two distinct temperatures. Additionally, an auxiliary nonequilibrium system called catalyst may be incorporated with the working body of the engine, provided the state of the catalyst remains unchanged after the completion of a thermodynamic cycle. This ensures that the work produced by the engine arises solely from the temperature difference. Upon establishing the rigorous thermodynamic framework, we characterize twofold improvement stemming from the inclusion of a catalyst. Firstly, we prove that in the noncatalytic scenario, the optimal efficiency of the two-stroke heat engine with a working body composed of two-level systems is given by the Otto efficiency, which can be surpassed by incorporating a catalyst with the working body. Secondly, we show that incorporating a catalyst allows the engine to operate in frequency and temperature regimes that are not accessible for noncatalytic two-stroke engines. We conclude with a general conjecture about the advantage brought by a catalyst: including the catalyst with the working body always allows to improve efficiency over the noncatalytic scenario for any microscopic two-stroke heat engines. We prove this conjecture for two-stroke engines where the working body is composed of two d-level systems initialized in thermal states at two distinct temperatures, as long as the final joint state leading to optimal efficiency in the noncatalytic scenario is not a product state, or at least one of the d-level system is not thermal.

71 CLASSICAL AND QUANTUM MECHANICS, GENERAL PHYSIC↗
DOE OSTI2020

Computational thermodynamics and its applications

Thermodynamics is a science concerning the state of a system, whether it is stable, metastable or un- stable, when interacting with the surroundings. In this overview, fundamentals of thermodynamics are briefly reviewed through the combination of first and second laws of thermodynamics for open and nonequilibrium systems to demonstrate that the reversible equilibrium and irreversible nonequilibrium thermodynamics can be integrated to enhance the power and utilities of thermodynamics. The recent progresses in computational thermodynamics, the remaining challenges, and potential impacts in broad scientific fields are discussed here. It is shown that computational thermodynamics enables the modeling of thermodynamics of a state as a function of both external and internal variables and quantitative calculations of a broad range of properties of a multicomponent system in terms of first and second derivatives of energy, including not only equilibrium states when there are no driving forces for any internal processes and but also non-equilibrium states with driving forces for internal processes. Consequently, external constraints such as fixed strain and internal degree of freedoms such as ordering and defects can be described in a coherent framework and applied to materials design. Furthermore, two important but largely overlooked aspects in thermodynamics will be discussed, i.e. the rigorous application of statistical thermodynamics with the probability of configurations and their contributions to system properties, and the applications of second derivatives of energy with respect to either two extensive variables or two potentials or a mixture of them in terms of understanding and predicting emergent behaviors, critical phenomena, kinetic coefficients, and mechanical properties.

36 MATERIALS SCIENCE↗
DOE OSTI2021

Physical bioenergetics: Energy fluxes, budgets, and constraints in cells

Cells are the basic units of all living matter which harness the flow of energy to drive the processes of life. While the biochemical networks involved in energy transduction are well-characterized, the energetic costs and constraints for specific cellular processes remain largely unknown. In particular, what are the energy budgets of cells? What are the constraints and limits energy flows impose on cellular processes? Do cells operate near these limits, and if so how do energetic constraints impact cellular functions? Physics has provided many tools to study nonequilibrium systems and to define physical limits, but applying these tools to cell biology remains a challenge. Physical bioenergetics, which resides at the interface of nonequilibrium physics, energy metabolism, and cell biology, seeks to understand how much energy cells are using, how they partition this energy between different cellular processes, and the associated energetic constraints. In this work, we review recent advances and discuss open questions and challenges in physical bioenergetics.

59 BASIC BIOLOGICAL SCIENCES↗
DOE OSTI2025

Mapping Local Dissipation and Entropy Production in Complex and Active Fluids

While global entropy production provides a measure of irreversibility, its partitioning into contributions from local regions is key to understanding the mechanisms underlying time-reversal symmetry breaking in complex systems and active matter. Here, by analyzing local heat flows and fluxes, we propose a framework that enables the mapping of local dissipation and entropy production in a nonequilibrium system. We test this approach in simulations of fluids driven through complex environments and active systems. We connect the results across the local and global scales by showing that local dissipation and entropy production satisfy a local version of the usual (global) fluctuation theorem, which accounts for the correlations between the local region and its surroundings. Interestingly, in the case of the active fluid, our analysis reveals that these correlations are of opposite signs for the active (stochastic) and passive (deterministic) contributions to local dissipation.

Entropy↗
DOE OSTI2023

Full Counting Statistics of Charge in Chaotic Many-Body Quantum Systems

We investigate the full counting statistics of charge transport in U(1)-symmetric random unitary circuits. We consider an initial mixed state prepared with a chemical potential imbalance between the left and right halves of the system and study the fluctuations of the charge transferred across the central bond in typical circuits. Using an effective replica statistical mechanics model and a mapping onto an emergent classical stochastic process valid at large on-site Hilbert space dimension, we show that charge transfer fluctuations approach those of the symmetric exclusion process at long times, with subleading t –1/2 quantum corrections. Here, we discuss our results in the context of fluctuating hydrodynamics and macroscopic fluctuation theory of classical nonequilibrium systems and check our predictions against direct matrix-product state calculations.

71 CLASSICAL AND QUANTUM MECHANICS, GENERAL PHYSIC↗
DOE OSTI2020

Efficient perturbation-tracking method for directly probing the spectral phonon properties from molecular dynamics simulations

Existing methods for directly extracting the spectral phonon properties from molecular dynamics (MD) simulations, like the normal mode analysis (NMA) and spectral energy density analysis, all require a very long simulation time to produce reliable results with good convergence. So far, these methods are mainly applied in studies using small systems and with empirical potentials, as the heavy computational load has greatly hindered their further applications. Here we propose a perturbation-tracking (PT) method for directly probing the mode-wise phonon anharmonic frequencies and lifetimes. We show that results obtained from our method are in excellent agreement with those from the conventional NMA approach, using Si as the model material system. Comparing with the NMA approach, the PT method offers a greater accuracy and significant improvement of efficiency. It takes an average of two orders of magnitude and up to three orders of magnitude less simulation time to obtain the same lifetime result of a phonon mode with intermediate to high accuracy. Meanwhile, our method preserves all the dynamics of probed phonon mode from a particular state, which means it is capable of studying the transient thermal transport processes in a nonequilibrium system. Besides the exceptional efficiency, our method also comes with freedom to choose to probe only those modes of interest. This makes it ideal for use with large systems and in computationally demanding applications, such as ab initio MD simulations. Moreover, the PT method we propose here is very straightforward and easy to implement.

74 ATOMIC AND MOLECULAR PHYSICS↗
DOE OSTI2023

Dynamic Motions of Topological Defects in Nematic Liquid Crystals under Spatial Confinement

Abstract Topological defects (TDs) have become a sensational topic due to their significant influence on the unusual optical and physiochemical characteristics of the material. To facilitate their application across a wide range of disciplines it is desirable to analyze and gain fundamental understanding of TDs in both equilibrium and nonequilibrium systems. Liquid crystals (LCs) are considered an ideal system for study given the direct visualization of TDs and a straightforward analyzation process. In addition to the equilibrium morphology of LC TDs, it is also of great interest to track and control the formation and annihilation of defects during thermodynamic processes. However, controlling the dynamic behavior of formed defects remains a challenge. Here, nematic LCs confined in a cell exhibiting surfaces with periodic anchoring conditions containing surface topography are relied on. The effects of patterned surface characteristics such as width, periodicity, and degree of curvature on defects dynamic motion, stabilization, and annihilation are explored. The computational experiments recapitulate the TDs transition path and provide free energy‐based predictions of critical distances for defect annihilation. Taken together, this simple approach offers a promising opportunity to control the dynamics of TDs in LCs through chemical patterned surfaces with topography.

36 MATERIALS SCIENCE↗
DOE OSTI2021

Quantum kinetics of anomalous and nonlinear Hall effects in topological semimetals

Highlights: • Linear and photogalvanic anomalous Hall responses are systematically derived. • Extrinsic mechanisms of AHE include Gaussian, diffractive, hybrid skew scattering. • Diagrammatic calculations are matched to semiclassical picture of AHE. • The Pancharatnam phase of multifold fermions determines the skew scattering amplitude. • Photon-induced interband scattering are accompanied by coordinate shifts. We present a systematic microscopic derivation of the semiclassical Boltzmann equation for band structures with the finite Berry curvature based on Keldysh technique of nonequilibrium systems. In the analysis, an AC electrical driving field is kept up to quadratic order, and both cases of small and large frequencies corresponding to intra- and interband transitions are considered. In particular, this formulation is suitable for the study of nonlinear Hall effect and photogalvanic phenomena. The role of impurity scattering is carefully addressed. Specifically, in addition to previously studied side-jump and skew-scattering processes, quantum interference diffractive contributions are now explicitly incorporated within the developed framework. This theory is applied to multifold fermions in topological semimetals, for which the generic formula for the skew scattering rate from the Pancharatnam phase is obtained along with the corresponding anomalous Hall conductivity.

36 MATERIALS SCIENCE↗
DOE OSTI2023

Scrambling and operator entanglement in local non-Hermitian quantum systems

The breakdown of Lieb-Robinson bounds in local, non-Hermitian quantum systems opens up the possibility for a rich landscape of quantum many-body phenomenology. We elucidate this by studying information scrambling and quantum chaos in non-Hermitian variants of paradigmatic local quantum spin-chain models. We utilize a mixture of exact diagonalization and tensor network techniques for our numerical results and focus on three dynamical quantities: (i) out-of-time-ordered correlators (OTOCs), (ii) operator entanglement of the dynamics, and (iii) entanglement growth following a quench from product initial states. We show that while OTOCs fail to capture information scrambling in a simple, local, non-Hermitian transverse-field Ising model, the closely related operator entanglement is a robust measure of dynamical properties of interest. Moreover, we show that the short-time growth of operator entanglement can generically detect entanglement phase transitions in these systems while its long-time average is shown to be a reliable indicator of quantum chaos and entanglement phases. This allows us to extend operator entanglement-based diagnostics from previous works on closed and open quantum systems, to the new arena of monitored quantum dynamics. Finally, we remark on the efficacy of these dynamical quantities in detecting integrability/chaos in the presence of continuous monitoring.

75 CONDENSED MATTER PHYSICS, SUPERCONDUCTIVITY AND↗
DOE OSTI2022

On the theory of nonhomogeneous nonequilibrium superconductivity in 2D systems with massless fermions

Here we analyze static and nonequilibrium superconducting properties of a 2D relativistic-like model system with local electron-electron interaction, Rashba spin-orbit interaction αR in presence of time-dependent in-plane magnetic field H(t). It is shown that similar to the 2D case with ordinary massive quasiparticle dispersion ε(k)~|k| 2 at large fields, such a system demonstrates a nonhomogeneous superconducting stripe phase with the order parameter Δ(r)=Δ(0)cos(2[μ B B×r]n/$\hbarυ_F$) (B is the magnetic induction, υF is the Fermi velocity, n is the normal to the plane, μ B is the Bohr magneton, and αR$\ll$υF) where the stripes are oriented along the B direction. In the considered system, the inter-stripe period L and the magnitude of the magnetic field B are related by a universal relation BL=$\hbarυ_F$/μ B ≃0.714∙10 -4 Tm. Contrary to the case of massive quasiparticles, where the condition α R ~υ F can be, in principle, satisfied by increasing α R or by charge doping (Fermi velocity decreasing), in a relativistic-like system, where υF is doping-independent and one-two orders of magnitude larger than typical Fermi velocity in the “standard” 2D systems, the stripe phase can be the ground state at a rather low doping level. We also analyzed the nonequilibrium properties of the system with a focus on the melting of the stripe order (when the magnetic field is quenched to a lower value) and stripe dynamics (when the field is rotated by 90° degrees) and found several notable results. In particular, it was shown that the stripe domains melt according to law R~1$\sqrt{t}$ at initial times, while at longer times they shrink exponentially. In the case of the flipped magnetic field, the stripe orientation gradually turns from x- to y-direction, and the intermediate “crossed-stripe” phase takes place during times of order of picoseconds. Such a crossed phase is built of periodic superconducting bubbles that potentially may have applications in modern ultrafast superconducting technologies.

71 CLASSICAL AND QUANTUM MECHANICS, GENERAL PHYSIC↗
DOE OSTI2022

Impurity states and indirect exchange interaction in irradiated graphene

We theoretically investigate the impurity levels and exchange interaction between magnetic impurities in graphene driven by an off-resonant circularly polarized light field. Our analysis captures the non-perturbative effects resulting from scattering with magnetic impurities with a strong onsite potential. Under irradiation, a dynamical band gap opens up at the Dirac point, allowing impurity levels to exist inside the gap. These impurity levels are shown to give rise to a resonance feature in the exchange energy for impurities located either at the same or different sublattices. The exchange interaction also shows a wider spatial range of antiferromagnetic behavior due to irradiation. Furthermore, our work demonstrates that the exchange energy of magnetic impurities in graphene is extensively tunable by light irradiation in the presence of strong potential scattering.

2-dimensional systems↗