SEARCH · Search NASA
Results for “Stochastic phenomena”
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.
Quote a phrase for an exact phrase match. Source license links do not imply unrestricted reuse.
Discrete stochastic model of point defect-dislocation interaction for simulating dislocation climb
Dislocation climb is an important high temperature process in metals plasticity, responsible for the phenomena such as creep, swelling, or hardening. Climb is defined by the ability of dislocations to leave their original glide plane by interacting with point defects. As such, dislocation climb is controlled by point defect diffusion/absorption/emission, all of which involve thermal activation. The existing thermodynamically consistent models for climb are generally formulated in a continuum framework, through the definition of effective defect fluxes and climb propensities in response to thermodynamic driving forces. However, the point-wise discrete nature of vacancies (and/or self-interstitials) confers a highly discrete nature to the climb dynamics, which is also strongly affected by elastic forces. The combination of discreteness, thermal activation, and elasticity makes this process too challenging for direct atomistic methods such as molecular dynamics. Here we develop a kinetic Monte Carlo model that captures vacancy generation and transport kinetics acting in conjuction with the evolving elastic fields provided by discrete dislocation dynamics simulations. The two models are coupled via the applied stresses and stress gradients generated by dislocation structures at vacancy locations. Our simulations reveal two surprising results. First that climb is dominated by vacancy emission even when the background vacancy concentration is much higher than the equilibrium one. And, second, that climb velocities might be much faster than otherwise believed when one uses the classical theories of climb. These effects are due to the locality of vacancy-dislocation processes, which are not captured in classical treatments that assume smooth vacancy fluxes and homogeneous concentrations. We apply the method to study elementary climb processes in body-centered cubic iron and furnish climb mobility functions to be used in parametric dislocation dynamics and/or crystal plasticity simulations. Here, we apply the technique to study non-conservative plastic bypass of spherical precipitates by edge dislocations and point out the differences between our discrete approach and existing continuum formulations.
A new explanation of the sawtooth phenomena in tokamaks
The ubiquitous sawtooth phenomena in tokamaks are so named because the central temperature rises slowly and falls rapidly, similar to the blades of a saw. First discovered in 1974, it has so far eluded a theoretical explanation that is widely accepted and consistent with experimental observations. We propose here a new theory for the sawtooth phenomena in auxiliary heated tokamaks, which is motivated by our recent understanding of “magnetic flux pumping.” In this theory, the role of the (m, n) = (1, 1) mode is to generate a dynamo voltage, which keeps the central safety factor, q 0 , just above 1.0 with low central magnetic shear. When central heating is present, the temperature on axis will increase until at some point, and the configuration abruptly becomes unstable to ideal MHD interchange modes with equal poloidal and toroidal mode numbers, m = n > 1. It is these higher order modes and the localized magnetic stochasticity they produce that cause the sudden crash of the temperature profile, not magnetic reconnection. In conclusion, long time 3D MHD simulations demonstrate these phenomena, which appear to be consistent with many experimental observations.
Accelerating FEM-Based Corrosion Predictions Using Machine Learning
Atmospheric corrosion of metallic parts is a widespread materials degradation phenomena that is challenging to predict given its dependence on many factors (e.g. environmental, physiochemical, and part geometry). For materials with long expected service lives, accurately predicting the degree to which corrosion will degrade part performance is especially difficult due to the stochastic nature of corrosion damage spread across years or decades of service. The Finite Element Method (FEM) is a computational technique capable of providing accurate estimates of corrosion rate by numerically solving complex differential Eqs. characterizing this phenomena. Nevertheless, given the iterative nature of FEM and the computational expense required to solve these complex equations, FEM is ill-equipped for an efficient exploration of the design space to identify factors that accelerate or deter corrosion, despite its accuracy. In this work, a machine learning based surrogate model capable of providing accurate predictions of corrosion with significant computational savings is introduced. Specifically, this work leverages AdaBoosted Decision trees to provide an accurate estimate of corrosion current per width given different values of temperature, water layer thickness, molarity of the solution, and the length of the cathode for a galvanic couple of aluminum and stainless steel.
Thermodynamically consistent incorporation of the Langmuir adsorption model into compressible fluctuating hydrodynamics
For a gas–solid interfacial system where chemical species undergo reversible adsorption, we develop a mesoscopic stochastic modeling method that simulates both gas-phase hydrodynamics and surface coverage dynamics by coupling the Langmuir adsorption model with compressible fluctuating hydrodynamics. To this end, we derive a thermodynamically consistent mass–energy update scheme that accounts for how the mass and energy variables in the gas and surface subsystems should be updated according to the changes in the number of molecules of each species in each subsystem due to adsorption and desorption events. By performing a stochastic analysis for the ideal Langmuir model and the full hydrodynamic system, we analytically confirm that our mass–energy update scheme captures thermodynamic equilibrium predicted by equilibrium statistical mechanics. We find that an internal energy correction term is needed, which is attributed to the difference in the mean kinetic energy of gas molecules colliding with the surface from that computed from the Maxwell–Boltzmann distribution. By performing an equilibrium simulation study for an ideal gas mixture of CO and Ar, with CO undergoing reversible adsorption, we validate our overall simulation method and implementation.
A stochastic solver based on the residence time algorithm for crystal plasticity models
Abstract The deformation of crystalline materials by dislocation motion takes place in discrete amounts determined by the Burgers vector. Dislocations may move individually or in bundles, potentially giving rise to intermittent slip. This confers plastic deformation with a certain degree of variability that can be interpreted as being caused by stochastic fluctuations in dislocation behavior. However, crystal plasticity (CP) models are almost always formulated in a continuum sense, assuming that fluctuations average out over large material volumes and/or cancel out due to multi-slip contributions. Nevertheless, plastic fluctuations are known to be important in confined volumes at or below the micron scale, at high temperatures, and under low strain rate/stress deformation conditions. Here, we develop a stochastic solver for CP models based on the residence-time algorithm that naturally captures plastic fluctuations by sampling among the set of active slip systems in the crystal. The method solves the evolution equations of explicit CP formulations, which are recast as stochastic ordinary differential equations and integrated discretely in time. The stochastic CP model is numerically stable by design and naturally breaks the symmetry of plastic slip by sampling among the active plastic shear rates with the correct probability. This can lead to phenomena such as intermittent slip or plastic localization without adding external symmetry-breaking operations to the model. The method is applied to body-centered cubic tungsten single crystals under a variety of temperatures, loading orientations, and imposed strain rates.
How plane are plane shock waves in solids
The notion of plane shock waves is a macroscopic, very fruitful idealization of near discontinuous disturbance propagating at supersonic speed. Such a picture is comparable to the picture of shorelines seen from a very high altitude. When viewed at the grain scale where the structure of solids is inherently heterogeneous and stochastic, features of shock waves are non-laminar and field variables, such as particle velocity and pressure, fluctuate. This paper reviews select aspects of such fluctuating nonequilibrium features of plane shock waves in solids with focus on grain scale phenomena and raises the need for a paradigm change to achieve a deeper understanding of plane shock waves in solids.
Snowmass2021 Cosmic Frontier White Paper: Future Gravitational-Wave Detector Facilities
The next generation of gravitational-wave observatories can explore a wide range of fundamental physics phenomena throughout the history of the universe. These phenomena include access to the universe's binary black hole population throughout cosmic time, to the universe's expansion history independent of the cosmic distance ladders, to stochastic gravitational-waves from early-universe phase transitions, to warped space-time in the strong-field and high-velocity limit, to the equation of state of nuclear matter at neutron star and post-merger densities, and to dark matter candidates through their interaction in extreme astrophysical environments or their interaction with the detector itself. We present the gravitational-wave detector concepts than can drive the future of gravitational-wave astrophysics. We summarize the status of the necessary technology, and the research needed to be able to build these observatories in the 2030s.
Deep learning categorization of infrasound array data
Here we develop a deep learning-based infrasonic detection and categorization methodology that uses convolutional neural networks with self-attention layers to identify stationary and non-stationary signals in infrasound array processing results. Using features extracted from the coherence and direction-of-arrival information from beamforming at different infrasound arrays, our model more reliably detects signals compared with raw waveform data. Using three infrasound stations maintained as part of the International Monitoring System, we construct an analyst-reviewed data set for model training and evaluation. We construct models using a 4-category framework, a generalized noise vs non-noise detection scheme, and a signal-of-interest (SOI) categorization framework that merges short duration stationary and non-stationary categories into a single SOI category. We evaluate these models using a combination of k-fold cross-validation, comparison with an existing “state-of-the-art” detector, and a transportability analysis. Although results are mixed in distinguishing stationary and non-stationary short duration signals, f-scores for the noise vs non-noise and SOI analyses are consistently above 0.96, implying that deep learning-based infrasonic categorization is a highly accurate means of identifying signals-of-interest in infrasonic data records.
Statistical Learning for Nonlinear Model Reduction from Local Simulations of Stochastic and Particle- and Agent-Based Systems
Stochastic physical systems across the sciences that have very high-dimensional state spaces, with a large number of fast degrees of freedom that force direct simulators to proceed by integration steps that are orders of magnitude smaller than events of interests (e.g., particle collisions). Examples range from molecular motion to dynamics of large populations of cells. A grand challenge in the simulation and understanding of such systems is the systematic construction of accurate, interpretable, reduced models, enabling faster simulations, revealing fundamental properties of the dynamics, and predicting phenomena of interest that the original simulator could not reached with sufficient accuracy or within a given computational budget. In this projected we developed novel statistical estimation/machine learning techniques for analyzing and building empirical reduced models for important families of high-dimensional stochastic systems, in particular: - we developed techniques for estimating interaction kernels in interacting particle- and agent-based systems, which are ubiquitous in Physics, Biology and many other sciences, given observed trajectories of the system; - we developed techniques for nonlinear model reduction for high-dimensional stochastic systems that have a small number of unknown, nonlinear slow variables, and a large number of fast modes, that are possibly of large magnitude, given observed short trajectories of the system in the form of bursts of trajectories from different initial conditions; - we developed novel techniques for estimating linear dynamical systems on graphs when both the dynamics and the underlying graph are unknown, and we have a sparse set of space-time observations; - we considered the problem of estimating an unknown nonlinear observation function of a standard process (e.g. Brownian motion), so that we can recognized if an observed dynamics is "just" a nonlinear version of a known dynamics; we also developed benchmarks for learning algorithms aimed at learning and classifying diffusion processes.
Protein drift-diffusion dynamics and phase separation in curved cell membranes and dendritic spines: Hybrid discrete-continuum methods
We develop methods for investigating protein drift-diffusion dynamics in heterogeneous cell membranes and the roles played by geometry, diffusion, chemical kinetics, and phase separation. Our hybrid stochastic numerical methods combine discrete particle descriptions with continuum-level models for tracking the individual protein drift-diffusion dynamics when coupled to continuum fields. We show how our approaches can be used to investigate phenomena motivated by protein kinetics within dendritic spines. The spine geometry is hypothesized to play an important biological role regulating synaptic strength, protein kinetics, and self-assembly of clusters. We perform simulation studies for model spine geometries varying the neck size to investigate how phase-separation and protein organization is influenced by different shapes. We also show how our methods can be used to study the roles of geometry in reaction-diffusion systems including Turing instabilities. Furthermore, our methods provide general approaches for investigating protein kinetics and drift-diffusion dynamics within curved membrane structures.
Operator learning for predicting multiscale bubble growth dynamics
We report simulating and predicting multiscale problems that couple multiple physics and dynamics across many orders of spatiotemporal scales is a great challenge that has not been investigated systematically by deep neural networks (DNNs). Herein, we develop a framework based on operator regression, the so-called deep operator network (DeepONet), with the long-term objective to simplify multiscale modeling by avoiding the fragile and time-consuming “hand-shaking” interface algorithms for stitching together heterogeneous descriptions of multiscale phenomena. To this end, as a first step, we investigate if a DeepONet can learn the dynamics of different scale regimes, one at the deterministic macroscale and the other at the stochastic microscale regime with inherent thermal fluctuations. Specifically, we test the effectiveness and accuracy of the DeepONet in predicting multirate bubble growth dynamics, which is described by a Rayleigh–Plesset (R–P) equation at the macroscale and modeled as a stochastic nucleation and cavitation process at the microscale by dissipative particle dynamics (DPD). First, we generate data using the R–P equation for multirate bubble growth dynamics caused by randomly time-varying liquid pressures drawn from Gaussian random fields (GRFs). Our results show that properly trained DeepONets can accurately predict the macroscale bubble growth dynamics and can outperform long short-term memory networks. We also demonstrate that the DeepONet can extrapolate accurately outside the input distribution using only very few new measurements. Subsequently, we train the DeepONet with DPD data corresponding to stochastic bubble growth dynamics. Although the DPD data are noisy and we only collect sparse data points on the trajectories, the trained DeepONet model is able to predict accurately the mean bubble dynamics for time-varying GRF pressures. Taken together, our findings demonstrate that DeepONets can be employed to unify the macroscale and microscale models of the multirate bubble growth problem, hence providing new insight into the role of operator regression via DNNs in tackling realistic multiscale problems and in simplifying modeling with heterogeneous descriptions.
Distribution Function Instead of Steady-State Assumption in Time-Series Simulation
The quasi-steady-state assumption in time-series simulation is inadequate to model phenomena of interest to energy system integration such as inverter clipping, sell-back of excess electricity to a utility and utility hosting capacity, and battery throughput. Researchers are working on stochastic modeling, higher-resolution time series data, and machine learning approaches to address this need. This poster describes a distribution function that allows a maximum value, minimum value, and shape to the curve that can vary within each time-step based only on data inputs at the resolution of that time step (eg. Hourly). The distribution function is not used to synthesize high-resolution data, rather scalar integrals are used to calculate the quantities of interest within each time step. The form of the distribution function shows significant reduction in error when compared to 1 minute data and commercial software employing the distribution function (HOMER Pro version 14.3 and higher) shows a much improved estimate of inverter clipping in an example.
Staggered scheme for the compressible fluctuating hydrodynamics of multispecies fluid mixtures
Here, we present a numerical formulation for the solution of nonisothermal, compressible Navier-Stokes equations with thermal fluctuations to describe mesoscale transport phenomena in multispecies fluid mixtures. The novelty of our numerical method is the use of staggered grid momenta along with a finite volume discretization of the thermodynamic variables to solve the resulting stochastic partial differential equations. The key advantages of the numerical scheme are that it significantly simplifies the discretization of diffusive and stochastic momentum fluxes into a more compact form, and it provides an unambiguous prescription of boundary conditions involving pressure. The staggered grid scheme more accurately reproduces the equilibrium static structure factor of hydrodynamic fluctuations in gas mixtures compared to a collocated scheme described previously by Balakrishnan et al. [Phys. Rev. E 89, 013017 (2014)1539-375510.1103/PhysRevE.89.013017]. The numerical method is tested for ideal noble gases mixtures under various nonequilibrium conditions, such as applied thermal and concentration gradients, to assess the role of cross-diffusion effects, such as Soret and Dufour, on the long-ranged correlations of hydrodynamic fluctuations, which are also more accurately reproduced compared to the collocated scheme. We numerically study giant nonequilibrium fluctuations driven by concentration gradients and fluctuation-driven Rayleigh-Taylor instability in gas mixtures. Wherever applicable, excellent agreement is observed with theory and measurements from the direct simulation Monte Carlo method.
Velocity-space compression from Fermi acceleration with Lorentz scattering
The Fermi acceleration model describes how cosmic ray particles accelerate to great speeds by interacting with moving magnetic fields. In this work, we identify a variation of the model where light ions interact with a moving wall while undergoing pitch angle scattering through Coulomb collisions due to the presence of a heavier ionic species. The collisions introduce a stochastic component which adds complexity to the particle acceleration profile and sets it apart from collisionless Fermi acceleration models. The unusual effect captured by this simplified variation of Fermi acceleration is the nonconservation of phase space, with the possibility for a distribution of particles initially monotonically decreasing in energy to exhibit an energy peak upon compression. A peaked energy distribution might have interesting applications, such as to optimize fusion reactivity or to characterize astrophysical phenomena that exhibit nonthermal features.
Collaboratory on Mathematics for Mesoscopic Modeling of Materials (CM4)(Final Technical Report)
Our work on the CM4 grant focused on new mathematical and computational approaches for stochastic methods for mesoscopic systems. Our work included continuum SPDEs, molecular coarse-grained models, and hybrid particle-continuum approaches. This work was motivated by applications in soft materials, fluidic devices, and interfacial phenomena. Throughout the project we collaborated with several staff researchers, including from Pacific Northwest National Laboratories (PNNL) and Sandia National Laboratory (SNL) as well as other members of the CM4 project. Below we summarize briefly a few specific accomplishments from this work over the funding period. A full list of published papers and software releases supported by the grant are listed at the end.
Challenges and opportunities in verification and validation of low temperature plasma simulations and experiments
This paper describes the verification and validation (V&V) framework developed for the stochastic Particle-in-Cell, Direct Simulation Monte Carlo code Aleph. An ideal framework for V&V from the viewpoint of the authors is described where a physics problem is defined, and relevant physics models and parameters to the defined problem are assessed and captured in a Phenomena Identification and Ranking Table (PIRT). Furthermore, numerous V&V examples guided by the PIRT for a simple gas discharge are shown to demonstrate the V&V process applied to a real-world simulation tool with the overall goal to demonstrably increase the confidence in the results for the simulation tool and its predictive capability. Although many examples are provided here to demonstrate elements of the framework, the primary goal of this work is to introduce this framework and not to provide a fully complete implementation, which would be a much longer document. Comparisons and contrasts are made to more usual approaches to V&V, and techniques new to the low-temperature plasma community are introduced. Specific challenges relating to the sufficiency of available data (e.g., cross sections), the limits of ad hoc validation approaches, the additional difficulty of utilizing a stochastic simulation tool, and the extreme cost of formal validation are discussed.
Algorithm advances and applications of time‐dependent first‐principles simulations for ultrafast dynamics
Abstract Far from equilibrium phenomenon is a central theme of contemporary material research. Such phenomenon can exhibit itself in atomic structure and dynamics, but very often it also happens as non‐equilibrium phenomenon in the electronic structure. In ab initio material simulation, density functional theory (DFT) has played an essential role in studying electronic ground state problems. For excited states, besides many‐body perturbation theory, another powerful tool is the time dependent DFT (TDDFT) method. In particular, the real‐time TDDFT (rt‐TDDFT) method can be used to simulate many non‐equilibrium phenomena directly. Here we introduce our works on some algorithm advances based on our recently rt‐TDDFT method. This method uses the plane‐wave basis set, and significantly accelerates its efficiency by increasing the time step from 0.1–1 as in traditional methods to 0.2–0.5 fs. The noncollinear magnetic moments and spin–orbit coupling have also been included in our rt‐TDDFT method. Furthermore, a Boltzmann‐TDDFT algorithm has been developed to solve the hot carrier overheating problem in Ehrenfest dynamics, and a natural orbital branching algorithm has been developed to overcome the mean‐field approximation in Ehrenfest dynamics nuclear trajectory, thus allows stochastic multiple paths in chemical reactions. Utilizing these methods, we have studied the photoinduced ultrafast demagnetization, ultrafast phase transition, energy transfer between plasmon and hot carriers, as well as the high‐energy ion implantation and low‐energy atomic diffusion in semiconductors. We believe the tools as the ones introduced here can enable us to study a wide range of phenomena which are of great interest in modern day material research. This article is categorized under: Structure and Mechanism > Computational Materials Science Electronic Structure Theory > Ab Initio Electronic Structure Methods Electronic Structure Theory > Density Functional Theory