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Results for “random walk model”

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 OSTI2019

Survival probabilities in the Sisyphus random walk model with absorbing traps

We analyze the dynamics of the Sisyphus random walk model, a discrete Markov chain in which the walkers may randomly return to their initial position x{sub 0}. In particular, we present a remarkably compact derivation of the time-dependent survival probability function S(t;x{sub 0}) which characterizes the random walkers in the presence of an absorbing trap at the origin. The survival probabilities are expressed in a compact mathematical form in terms of the x{sub 0}-generalized Fibonacci-like numbers G{sub t}{sup (x{sub 0})}. Interestingly, it is proved that, as opposed to the standard random walk model in which the survival probabilities depend linearly on the initial distance x{sub 0} of the walkers from the trap and decay asymptotically as an inverse power of the time, in the Sisyphus random walk model the asymptotic survival probabilities decay exponentially in time and are characterized by a non-trivial (non-linear) dependence on the initial gap x{sub 0} from the absorbing trap. We use the analytically derived results in order to analyze the underlying dynamics of the ‘survival-game’, a highly risky investment strategy in which non-absorbed agents receive a reward P(t) which gradually increases in time.

97 MATHEMATICS AND COMPUTING↗
DOE OSTI2019

Spontaneous Magnetic Superdomain Wall Fluctuations in an Artificial Antiferromagnet.

Collective dynamics often play an important role in determining the stability of ground states for both naturally occurring materials and metamaterials. We studied the temperature dependent dynamics of antiferromagnetically ordered superdomains in a square artificial spin lattice using soft x-ray photon correlation spectroscopy. We observed an exponential slowing down of superdomain wall motion below the antiferromagnetic onset temperature, similar to the behavior of typical bulk antiferromagnets. Using a continuous time random walk model we show that these superdomain walls undergo low-temperature ballistic and high-temperature diffusive motions.

Chen, X. M.↗
DOE OSTI2025

Staircases of passive and active scalar concentration in cellular flow

This paper develops a unified model for staircase formation in both passive and active scalar systems, building upon prior numerical studies by offering new heuristic and physical insights. While prior studies primarily reported numerical results, they did not explore the underlying unifying physics that governs both types of scalar transport; this work addresses that gap by identifying shared mechanisms across both cases. Results of studies of passive and active scalar staircase formation in cellular flows are presented. Staircase formation in cellular flows occurs due to the interplay of fast mixing within cells and slow transport across the inter-cell boundary. The cell boundary emerges as a de facto transport barrier. Special attention is focused on the effects of cellular fluctuations and noise upon staircase structure. A forced, fluctuating vortex array model is used to drive the underlying flow structure. Cellular Peclet number and staircase profile curvature are identified as figures-of-merit to quantify the resiliency of layering. These are related to simple, multi-scatterer scalar random walk models. Results for Peclet number and curvature scaling with flow excitation are presented. We also study staircases of magnetic potential evolving in two-dimensional magnetohydrodynamics as examples of layering of active scalar concentration. Formation of magnetic potential staircases is indeed observed. Flux expulsion inhibits the intercellular transport of magnetic potential and strengthens staircase barriers. Magnetic staircases can be supported against resistive decay by magnetic potential noise forcing. Implications for staircase formation in magnetic confinement experiments are discussed.

Control theory↗
DOE OSTI2020

A Method for Obtaining Liquid–Solid Adsorption Rates from Molecular Dynamics Simulations: Applied to Methanol on Pt(111) in H 2 O

Adsorption is an important step in heterogeneous catalysis as it predetermines how many reactant molecules can participate in a surface reaction per unit time. While the rate of adsorption processes is well studied in gas–solid adsorption in both theory and experiment, such rates are still not well studied for liquid–solid adsorption. This is partly because the ever-changing configurations of liquid-phase solvent molecules impede the ability to study a molecule approaching a surface from a liquid phase by either experiment or theory. In this work, we develop a method using molecular dynamics (MD) simulations to study the rate of adsorption in liquid–solid adsorption processes. Specifically, we use MD to model the diffusion of a methanol molecule in aqueous solvent and its adsorption to a Pt(111) surface. We find that by approximating the solute motion as following the same displacement rates as a random walk model, the adsorbed and non-adsorbed states of the methanol molecule near the Pt(111) surface can be discerned and quantified. In particular, this methodology enables extracting a sticking coefficient and a macroscopically relatable adsorption rate. This method can be applied to arbitrary types of reactants and surfaces, as well as different liquid environments, thus providing a general tool for predicting quantitative adsorption rates of liquid–solid adsorption systems.

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗
DOE OSTI2021

Odd Diffusivity of Chiral Random Motion

Diffusive transport is characterized by a diffusivity tensor which may, in general, contain both a symmetric and an antisymmetric component. Although the latter is often neglected, we derive Green-Kubo relations showing it to be a general characteristic of random motion breaking time-reversal and parity symmetries, as encountered in chiral active matter. In analogy with the odd viscosity appearing in chiral active fluids, we term this component the odd diffusivity. Furthermore, we show how odd diffusivity emerges in a chiral random walk model, and demonstrate the applicability of the Green-Kubo relations through molecular dynamics simulations of a passive tracer particle diffusing in a chiral active bath.

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗
DOE OSTI2021

Geminate exciton fusion fluorescence as a probe of triplet exciton transport after singlet fission

The geminate annihilation of two triplet excitons created by singlet exciton fission is affected by the dimensionality of transport as determined by typically anisotropic triplet exciton mobilities in organic molecular crystals. We analyze this process using a random-walk model where the time dynamics of the geminate annihilation probability is determined by the average exciton hopping times along the crystallographic directions. Here, the model is then applied to the geminate fluorescence dynamics in rubrene, where the main channel for triplet-triplet annihilation is via triplet fusion and subsequent photon emission, and we identify the transitions between transport in one, two, and three dimensions.

75 CONDENSED MATTER PHYSICS, SUPERCONDUCTIVITY AND↗
DOE OSTI2024

How microscopic epistasis and clonal interference shape the fitness trajectory in a spin glass model of microbial long-term evolution

The adaptive dynamics of evolving microbial populations takes place on a complex fitness landscape generated by epistatic interactions. The population generically consists of multiple competing strains, a phenomenon known as clonal interference. Microscopic epistasis and clonal interference are central aspects of evolution in microbes, but their combined effects on the functional form of the population’s mean fitness are poorly understood. Here, we develop a computational method that resolves the full microscopic complexity of a simulated evolving population subject to a standard serial dilution protocol. Through extensive numerical experimentation, we find that stronger microscopic epistasis gives rise to fitness trajectories with slower growth independent of the number of competing strains, which we quantify with power-law fits and understand mechanistically via a random walk model that neglects dynamical correlations between genes. We show that increasing the level of clonal interference leads to fitness trajectories with faster growth (in functional form) without microscopic epistasis, but leaves the rate of growth invariant when epistasis is sufficiently strong, indicating that the role of clonal interference depends intimately on the underlying fitness landscape. The simulation package for this work may be found at https://github.com/nmboffi/spin_glass_evodyn .

59 BASIC BIOLOGICAL SCIENCES↗
DOE OSTI2024

How microscopic epistasis and clonal interference shape the fitness trajectory in a spin glass model of microbial long-term evolution

The adaptive dynamics of evolving microbial populations takes place on a complex fitness landscape generated by epistatic interactions. The population generically consists of multiple competing strains, a phenomenon known as clonal interference. Microscopic epistasis and clonal interference are central aspects of evolution in microbes, but their combined effects on the functional form of the population’s mean fitness are poorly understood. Here, we develop a computational method that resolves the full microscopic complexity of a simulated evolving population subject to a standard serial dilution protocol. Through extensive numerical experimentation, we find that stronger microscopic epistasis gives rise to fitness trajectories with slower growth independent of the number of competing strains, which we quantify with power-law fits and understand mechanistically via a random walk model that neglects dynamical correlations between genes. We show that increasing the level of clonal interference leads to fitness trajectories with faster growth (in functional form) without microscopic epistasis, but leaves the rate of growth invariant when epistasis is sufficiently strong, indicating that the role of clonal interference depends intimately on the underlying fitness landscape. The simulation package for this work may be found at https://github.com/nmboffi/spin_glass_evodyn .

59 BASIC BIOLOGICAL SCIENCES↗
DOE OSTI2023

The active CGCG 077-102 NED02 galaxy within the Abell 2063 galaxy cluster

Context.Within the framework of investigating the link between the central super massive black holes in the cores of galaxies and the galaxies themselves, we detected a variable X-ray source in the center of CGCG 077-102 NED02, which is a member of the CGCG 077-102 galaxy pair within the Abell 2063 cluster of galaxies. Aims.Our goal is to combine X-ray and optical data to demonstrate that this object harbors an active super massive black hole in its core, and to relate this to the dynamical status of the galaxy pair within the Abell 2063 cluster. Methods.We usedChandraandXMM-Newtonarchival data to derive the X-ray spectral shape and variability. We also obtained optical spectroscopy to detect the expected emission lines that are typically found in active galactic nuclei. Finally, we used public ZTF imaging data to investigate the optical variability. Results.There is no evidence of multiple X-ray sources or extended components within CGCG 077-102 NED02. Single X-ray spectral models fit the source well. We detect significant, nonrandom inter-observation 0.5–10 keV X-ray flux variabilities, for observations separated by ∼4 days for short-term variations and by up to ∼700 days for long-term variations. Optical spectroscopy points toward a passive galaxy for CGCG 077-102 NED01 and a Seyfert for CGCG 077-102 NED02. The classification of CGCG 077-102 NED02 is also consistent with its X-ray luminosity of over 10 42 erg s −1 . We do not detect short-term variability in the optical ZTF light curves. However, we find a significant long-term stochastic variability in theg-band that can be well described by the damped random walk model with a best-fit characteristic damping timescale ofτ DRW = 30 −12 +28 days. Finally, the CGCG 077-102 galaxy pair is deeply embedded within the Abell 2063 potential, with a long enough history within this massive structure to have been affected by the influence of this cluster for a long time. Conclusions.Our observations point toward a moderately massive black hole in the center of CGCG 077-102 NED02 of ∼10 6 M ⊙ . As compared to another similar pair in the literature, CGCG 077-102 NED02 is not heavily obscured, perhaps because of the surrounding intracluster medium ram-pressure stripping.

Astronomy & Astrophysics↗
DOE OSTI2019

Characterizing the Influence of Fracture Density on Network Scale Transport

The topology of natural fracture networks is inherently linked to the structure of the fluid velocity field and transport therein. Here we study the impact of network density on flow and transport behaviors. We stochastically generate fracture networks of varying density and simulate flow and transport with a discrete fracture network model, which fully resolves network topology at the fracture scale. We study conservative solute trajectories with Lagrangian particle tracking and find that as fracture density decreases, solute channelization to large local fractures increases, thereby reducing plume spreading. Furthermore, in sparse networks mean particle travel distance increases and local network features, such as velocity zones where flow is counter to the primary pressure gradient, become increasingly important for transport. As the network density increases, network statistics homogenize and such local features have a reduced impact. We quantify local topological influence on transport behavior with an effective tortuosity parameter, which measures the ratio of total advective distance to linear distance at the fracture scale; large tortuosity values are correlated to slow-velocity regions. Additionally, these large tortuosity, slow-velocity regions delay downstream transport and enhance tailing on particle breakthrough curves. Finally, we predict transport with an upscaled, Bernoulli spatial Markov random walk model and parameterize local topological influences with a novel tortuosity parameter. Furthermore, Bernoulli model predictions improve when sampling from a tortuosity distribution, as opposed to a fixed value as has previously been done, suggesting that local network topological features must be carefully considered in upscaled modeling efforts of fracture network systems.

58 GEOSCIENCES↗
DOE OSTI2019

Engineering Scale Simulation of Nonequilibrium Network Phases for Battery Electrolytes

According to the article, Diblock copolymers play an important role in the fabrication of battery materials and fuel cells. For these applications, one block provides mechanical stability, whereas the other is conducting. The application characteristics of the material critically depend on the morphology of the multicomponent material, and three-dimensional, percolating domains of the conducting domains are preferred. In this work, we investigate the nonequilibrium morphology of diblock copolymers after a quench from the disordered phase. After the spinodal self-assembly, we observe three-dimensionally percolating network structures for volume fractions, f ≥ 8/32, of the conducting component even if the equilibrium phases exhibit different percolation properties. We quantify the conductivity and tortuosity of these structures via a simple random-walk model and observe that the conductivity of the nonequilibrium structures is significantly smaller than that of the equilibrium phases. We also find large but finite-sized, fractal-like structures inside the morphology, which influence the transport properties. To explore the morphology on different scales and mitigate finite-size effects, we employ very large simulations with billions of particles. Our work demonstrates that for the prediction of bulk transport properties in these nonequilibrium morphologies it is necessary to study such large system sizes.

Polymer Science↗
DOE OSTI2019

Stress-Induced Anomalous Transport in Natural Fracture Networks

In this work we investigate the effects of geological stress on fluid flow and tracer transport in natural fracture networks. We show the emergence of non-Fickian (anomalous) transport from the interplay among fracture network geometry, aperture heterogeneity, and geological stress. In this study, we extract the fracture network geometry from the geological map of an actual rock outcrop, and we simulate the geomechanical behavior of fractured rock using a hybrid finite-discrete element method. We analyze the impact of stress on the aperture distribution, fluid flow field, and tracer transport properties. Both stress magnitude and orientation have strong effects on the fracture aperture field, which in turn affects fluid flow and tracer transport through the system. We observe that stress anisotropy may cause significant shear dilation along long, curved fractures that are preferentially oriented to the stress loading. This, in turn, induces preferential flow paths and anomalous early arrival of tracers. An increase in stress magnitude enhances aperture heterogeneity by introducing more small apertures, which exacerbates late-time tailing. This effect is stronger when there is higher heterogeneity in the initial aperture field. To honor the flow field with strong preferential flow paths, we extend the Bernoulli Continuous Time Random Walk model to incorporate dual velocity correlation length scales. The proposed upscaled transport model captures anomalous transport through stressed fracture networks and agrees quantitatively with the high-fidelity numerical simulations.

54 ENVIRONMENTAL SCIENCES↗
DOE OSTI2020

MONACO: accurate biological network alignment through optimal neighborhood matching between focal nodes

Motivation: Alignment of protein–protein interaction networks can be used for the unsupervised prediction of functional modules, such as protein complexes and signaling pathways, that are conserved across different species. To date, various algorithms have been proposed for biological network alignment, many of which attempt to incorporate topological similarity between the networks into the alignment process with the goal of constructing accurate and biologically meaningful alignments. Especially, random walk models have been shown to be effective for quantifying the global topological relatedness between nodes that belong to different networks by diffusing node-level similarity along the interaction edges. However, these schemes are not ideal for capturing the local topological similarity between nodes. Results: Here, we propose MONACO, a novel and versatile network alignment algorithm that finds highly accurate pairwise and multiple network alignments through the iterative optimal matching of ‘local’ neighborhoods around focal nodes. Extensive performance assessment based on real networks as well as synthetic networks, for which the ground truth is known, demonstrates that MONACO clearly and consistently outperforms all other state-of-the-art network alignment algorithms that we have tested, in terms of accuracy, coherence and topological quality of the aligned network regions. Furthermore, despite the sharply enhanced alignment accuracy, MONACO remains computationally efficient and it scales well with increasing size and number of networks.

97 MATHEMATICS AND COMPUTING↗
DOE OSTI2021

Trapping interlayer excitons in van der Waals heterostructures by potential arrays

Transition metal dichalcogenide heterostructures can host interlayer excitons (IXs), which consist of electrons and holes spatially separated in different layers. IXs possess permanent dipoles and have proven to offer a wealth of novel physics. Here we develop a discrete, random-walk model which includes annihilation and repulsion interactions among IXs. Using this model, we simulate the trapping of IXs in traps of different depths, densities, and shapes. Our results show that dipole-dipole interactions play an important role in regulating IX trapping. The effects of dipole interactions can be mitigated with small, deep traps which are realizable with atomic defects and moire potentials.

2-dimensional systems↗
DOE OSTI2026

Risk-Aware Measurement Synchronization and Recovery for DSSE With Heterogeneous Data Sources

Power distribution systems are increasingly integrating heterogeneous sensors with varying data reporting rates and types, which pose challenges to achieving observability at the desired temporal resolution of distribution system state estimation (DSSE). Multisensor failures caused by extreme events exacerbate these issues, introducing substantial uncertainties into DSSE. This article proposes a novel solution to these challenges by ensuring high-resolution system observability despite heterogeneous data sources and multisensor failures. First, a deep learning architecture combining long short-term memory (LSTM) and graph convolutional network (GCN) is employed to synchronize meters with different reporting rates, aiming to achieve system observability. A random-walk-model-based approach is introduced to generate pseudo-measurements while properly characterizing their uncertainties under multisensor failures. Finally, a disaster-risk-informed observability metric (RiOM) is defined to quantify the uncertainty associated with state estimation results. The proposed framework offers deeper insights into the system observability on the fly compared with conventional analysis. The effectiveness of the framework is demonstrated on an IEEE standard test case and a large-scale real-world distribution feeder in mid-Minnesota in the U.S.

97 MATHEMATICS AND COMPUTING↗
DOE OSTI2019

Quantitative Microscopy Reveals Stepwise Alteration of Chromatin Structure during Herpesvirus Infection

During lytic herpes simplex virus 1 (HSV-1) infection, the expansion of the viral replication compartments leads to an enrichment of the host chromatin in the peripheral nucleoplasm. We have shown previously that HSV-1 infection induces the formation of channels through the compacted peripheral chromatin. Here, we used three-dimensional confocal and expansion microscopy, soft X-ray tomography, electron microscopy, and random walk simulations to analyze the kinetics of host chromatin redistribution and capsid localization relative to their egress site at the nuclear envelope. Our data demonstrated a gradual increase in chromatin marginalization, and the kinetics of chromatin smoothening around the viral replication compartments correlated with their expansion. We also observed a gradual transfer of capsids to the nuclear envelope. Later in the infection, random walk modeling indicated a gradually faster transport of capsids to the nuclear envelope that correlated with an increase in the interchromatin channels in the nuclear periphery. Our study reveals a stepwise and time-dependent mechanism of herpesvirus nuclear egress, in which progeny viral capsids approach the egress sites at the nuclear envelope via interchromatin spaces.

59 BASIC BIOLOGICAL SCIENCES↗