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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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99 records · Page 6
All sourcesNASA NTRSDOE OSTI
DOE OSTI2025

Scrambling Dynamics with Imperfections in a Solvable Model

We study how probes of quantum scrambling dynamics respond to two kinds of imperfections -- unequal forward and backward evolutions and decoherence -- in a solvable Brownian circuit model. We calculate a ``renormalized'' out-of-time-order correlator (ROTOC) in the model with $N$ qubits, and we show that the circuit-averaged ROTOC is controlled by an effective probability distribution in operator weight space which obeys a system of $N$ non-linear equations of motion. These equations can be easily solved numerically for large system sizes which are beyond the reach of exact methods. Moreover, for an operator initially concentrated on weight one $w_0=1$, we provide an exact solution to the equations in the thermodynamic limit of many qubits that is valid for all times, all non-vanishing perturbation strengths $p\gtrsim 1/\sqrt{N}$, and all decoherence strengths. We also show that a generic initial condition $w_0 >1$ leads to a metastable state that eventually collapses to the $w_0=1$ case after a lifetime $\sim \log(N/w_0)$. Our results highlight situations where it is still possible to extract the unperturbed chaos exponent even in the presence of imperfections, and we comment on the applications of our results to existing experiments with nuclear spins and to future scrambling experiments.

FOS: Physical sciences↗
DOE OSTI2022

The Single Residue K12 Governs the Exceptional Voltage Sensitivity of Mitochondrial Voltage-Dependent Anion Channel Gating

The voltage-dependent anion channel (VDAC) is a β-barrel channel of the mitochondrial outer membrane (MOM) that passively transports ions, metabolites, polypeptides, and single-stranded DNA. VDAC responds to a transmembrane potential by “gating,” i.e. transitioning to one of a variety of low-conducting states of unknown structure. The gated state results in nearly complete suppression of multivalent mitochondrial metabolite (such as ATP and ADP) transport, while enhancing calcium transport. Voltage gating is a universal property of β-barrel channels, but VDAC gating is anomalously sensitive to transmembrane potential. Here, we show that a single residue in the pore interior, K12, is responsible for most of VDAC’s voltage sensitivity. Using the analysis of over 40 μs of atomistic molecular dynamics (MD) simulations, we explore correlations between motions of charged residues inside the VDAC pore and geometric deformations of the β-barrel. Residue K12 is bistable; its motions between two widely separated positions along the pore axis enhance the fluctuations of the β-barrel and augment the likelihood of gating. Single channel electrophysiology of various K12 mutants reveals a dramatic reduction of the voltage-induced gating transitions. The crystal structure of the K12E mutant at a resolution of 2.6 Å indicates a similar architecture of the K12E mutant to the wild type; however, 60 μs of atomistic MD simulations using the K12E mutant show restricted motion of residue 12, due to enhanced connectivity with neighboring residues, and diminished amplitude of barrel motions. We conclude that β-barrel fluctuations, governed particularly by residue K12, drive VDAC gating transitions.

59 BASIC BIOLOGICAL SCIENCES↗
DOE OSTI2021

Tutorial: Langevin Dynamics methods for aerosol particle trajectory simulations and collision rate constant modeling

The Langevin Dynamics (LD) method (also known in the literature as Brownian Dynamics) is routinely used to simulate aerosol particle trajectories for transport rate constant calculations as well as to understand aerosol particle transport in internal and external fluid flows. This tutorial intends to explain the methodological details of setting up a LD simulation of a population of aerosol particles and to deduce rate constants from an ensemble of classical trajectories. We discuss the applicability and limitations of the translational Langevin equation to model the combined stochastic and deterministic motion of particles in fields of force or fluid flow. The drag force and stochastic “diffusion” force terms that appear in the Langevin equation are discussed elaborately, along with a summary of common forces relevant to aerosol systems (electrostatic, gravity, van der Waals, …); a commonly used first order and a fourth order Runge-Kutta time stepping schemes for linear stochastic ordinary differential equations are presented. A MATLAB® implementation of a LD code for simulating particle settling under gravity using the first order scheme is included for illustration. Scaling analysis of aerosol transport processes and the selection of timestep and domain size for trajectory simulations are demonstrated through two specific aerosol processes: particle diffusion charging and coagulation. Fortran® implementations of the first order and fourth order time-stepping schemes are included for simulating the 3D motion of a particle in a periodic domain. Lastly, potential applications and caveats to the usage of LD are included as a summary.

71 CLASSICAL AND QUANTUM MECHANICS, GENERAL PHYSIC↗
DOE OSTI2025

Simulation and generalized Langevin equation study of lipid subdiffusion in biomembrane phases

In biomembranes lipid mobility exhibits deviations from the classical diffusive behavior of Brownian particles, i.e. ‘anomalous’ diffusion. The question arises as to how this anomalous diffusive behavior varies in gel, ripple, and fluid biomembrane phases. Here, in this study, we perform all-atom molecular dynamics (MD) simulations of dimyristoylphosphatidylcholine (DMPC) bilayers in the three different phases and analyze the results using the framework of the Generalized Langevin Equation (GLE). This analysis emphasizes sub-diffusive behavior on the relatively short, picosecond-nanosecond timescales, capturing local molecular constraints and transient caging effects during the crossover of atomic dynamics from vibrational to incipient anharmonic motion. The ripple and gel phases are found to exhibit strong transient caging and prolonged memory effects resulting in distinct sub-diffusive behavior. The role of hydrogen bonding in lipid confinement is also examined, demonstrating its influence on phase-dependent molecular ordering and on short-time diffusional constraints. These findings demonstrate the GLE framework’s utility in characterizing molecular transport and lipid dynamics, with implications for longer timescale membrane dynamics.

Malik, Sheeba [Oak Ridge National Laboratory (ORNL↗
DOE OSTI2022

Anomalous magnetic noise in an imperfectly flat landscape in the topological magnet Dy 2 Ti 2 O 7

Noise generated by motion of charge and spin provides a unique window into materials at the atomic scale. From temperature of resistors to electrons breaking into fractional quasiparticles, “listening” to the noise spectrum is a powerful way to decode underlying dynamics. Here, we use ultrasensitive superconducting quantum interference device (SQUIDs) to probe the puzzling noise in a frustrated magnet, the spin-ice compound Dy 2 Ti 2 O 7 (DTO), revealing cooperative and memory effects. DTO is a topological magnet in three dimensions—characterized by emergent magnetostatics and telltale fractionalized magnetic monopole quasiparticles—whose real-time dynamical properties have been an enigma from the very beginning. We show that DTO exhibits highly anomalous noise spectra, differing significantly from the expected Brownian noise of monopole random walks, in three qualitatively different regimes: equilibrium spin ice, a “frozen” regime extending to ultralow temperatures, and a high-temperature “anomalous” paramagnet. We present several distinct mechanisms that give rise to varied colored noise spectra. In addition, we identify the structure of the local spin-flip dynamics as a crucial ingredient for any modeling. Thus, the dynamics of spin ice reflects the interplay of local dynamics with emergent topological degrees of freedom and a frustration-generated imperfectly flat energy landscape, and as such, it points to intriguing cooperative and memory effects for a broad class of magnetic materials.

71 CLASSICAL AND QUANTUM MECHANICS, GENERAL PHYSIC↗
DOE OSTI2020

Single-molecule diffusometry reveals no catalysis-induced diffusion enhancement of alkaline phosphatase as proposed by FCS experiments

Significance Recent experiments have suggested that the energy released by a chemical reaction can propel its enzyme catalyst (for example, alkaline phosphatase). However, this topic remains controversial, partially due to the indirect and ensemble nature of existing measurements. Here, we used recently developed single-molecule approaches to monitor directly the motions of individual proteins in aqueous solution and find that single alkaline phosphatase enzymes do not diffuse faster under catalysis. Instead, we demonstrate that interactions between the fluorescent dye and the enzyme’s substrate can produce the signature of apparent diffusion enhancement in fluorescence correlation spectroscopy, the standard ensemble assay currently used to study enzyme diffusion and indicate that single-molecule approaches provide a more robust means to investigate diffusion at the nanoscale.

36 MATERIALS SCIENCE↗
DOE OSTI2022

Extracting forces from noisy dynamics in dusty plasmas

Extracting environmental forces from noisy data is a common yet challenging task in complex physical systems. Machine learning (ML) represents a robust approach to this problem, yet is mostly tested on simulated data with known parameters. Here we use supervised ML to extract the electrostatic, dissipative, and stochastic forces acting on micron-sized charged particles levitated in an argon plasma (dusty plasma). By tracking the sub-pixel motion of particles in subsequent images, we successfully estimated these forces from their random motion. The experiments contained important sources of non-Gaussian noise, such as drift and pixel-locking, representing a data mismatch from methods used to analyze simulated data with purely Gaussian noise. Our model was trained on simulated particle trajectories that included all of these artifacts, and used more than 100 dynamical and statistical features, resulting in a prediction with 50\% better accuracy than conventional methods. Lastly, in systems with two interacting particles, the model provided non-contact measurements of the particle charge and Debye length in the plasma environment.

70 PLASMA PHYSICS AND FUSION TECHNOLOGY↗
DOE OSTI2025

Tree tensor network hierarchical equations of motion based on time-dependent variational principle for efficient open quantum dynamics in structured thermal environments

In this work, we introduce an efficient method, TTN-HEOM, for exactly calculating the open quantum dynamics for driven quantum systems interacting with highly structured bosonic baths by combining the tree tensor network (TTN) decomposition scheme with the bexcitonic generalization of the numerically exact hierarchical equations of motion (HEOM). The method yields a series of quantum master equations for all core tensors in the TTN that efficiently and accurately capture the open quantum dynamics for non-Markovian environments to all orders in the system–bath interaction. These master equations are constructed based on the time-dependent Dirac–Frenkel variational principle, which isolates the optimal dynamics for the core tensors given the TTN ansatz. The dynamics converges to the HEOM when increasing the rank of the core tensors, a limit in which the TTN ansatz becomes exact. We introduce TENSO, tensor equations for non-Markovian structured open systems, as a general-purpose Python code to propagate the TTN-HEOM dynamics. We implement three general propagators for the coupled master equations: two fixed-rank methods that require a constant memory footprint during the dynamics and one adaptive-rank method with a variable memory footprint controlled by the target level of computational error. We exemplify the utility of these methods by simulating a two-level system coupled to a structured bath containing one Drude–Lorentz component and eight Brownian oscillators, which is beyond what can presently be computed using the standard HEOM. Our results show that the TTN-HEOM is capable of simulating both dephasing and relaxation dynamics of driven quantum systems interacting with structured baths, even those of chemical complexity, with an affordable computational cost.

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

Collective dynamics and defect generation for Wigner crystal ratchets

Here we consider a two-dimensional Wigner crystal coupled to a quasi-one-dimensional asymmetric potential under ac or dc driving. As a function of electron density, substrate strength, and ac amplitude, we find that the system exhibits ordered and disordered pinned and dynamical states. Ratchet effects can appear under an applied ac drive and can be associated with pronounced structural changes from a disordered state to a one-dimensional smecticlike state. We observe a pinned phase, a diodelike ratchet where motion only occurs along the easy direction of the substrate asymmetry, a plastic ratchet where motion occurs in both directions but there is only a net drift in the easy direction, and an elastic ratchet where the system forms a crystal without plastic deformation that can still undergo ratcheting. At high filling, we find that there can be a ratchet reversal in which the net drift is along the hard direction of the substrate asymmetry. For weak disorder, there is an Aubry transition to a floating phase where the ratchet effects are lost. We map out the different dynamical phases as a function of substrate strength, filling, ac amplitude, and ac frequency. The ratchet effect on strong substrates is enhanced by thermal fluctuations, but is destroyed when the fluctuations become too large. Based on our results, we suggest other ways to detect Wigner crystals as well as methods for creating different types of devices to control disordered charge flow.

75 CONDENSED MATTER PHYSICS, SUPERCONDUCTIVITY AND↗