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At least 577 records · Page 32
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DOE OSTI2025

Geospatial Diffusion for Land Cover Imperviousness Change Forecasting

Land-use and land-cover (LULC) has a significant effect on several Earth system processes. For example, impervious surfaces reduce infiltration and speed water flow, impacting regional hydrology and flood risk. While Earth System models have improved forecasting hydrologic and atmospheric processes at higher resolutions, the ability to forecast LULC change has lagged behind. In this paper, we propose a new paradigm exploiting Generative AI (GenAI) for land cover change forecasting by framing it as a data synthesis problem conditioned on historical and auxiliary data-sources. To demonstrate the feasibility of our methodology, we perform experiments where a diffusion model is trained for decadal forecasting of imperviousness change across the entire United States. We find that our model yields MAE lower than a no-change baseline for resolutions ≥ 0.7 X 0.7km2 on average, demonstrating its ability to capture and project accurate spatiotemporal patterns. Finally, we discuss future research to incorporate Earth's physical properties and enabling scenario simulations via driver variables.

Varshney, Debvrat [ORNL] (ORCID:0000000188981736)↗
DOE OSTI2014

A cell-local finite difference discretization of the low-order quasidiffusion equations for neutral particle transport on unstructured quadrilateral meshes

We present a quasidiffusion (QD) method for solving neutral particle transport problems in Cartesian XY geometry on unstructured quadrilateral meshes, including local refinement capability. Neutral particle transport problems are central to many applications including nuclear reactor design, radiation safety, astrophysics, medical imaging, radiotherapy, nuclear fuel transport/storage, shielding design, and oil well-logging. The primary development is a new discretization of the low-order QD (LOQD) equations based on cell-local finite differences. The accuracy of the LOQD equations depends on proper calculation of special non-linear QD (Eddington) factors from a transport solution. In order to completely define the new QD method, a proper discretization of the transport problem is also presented. The transport equation is discretized by a conservative method of short characteristics with a novel linear approximation of the scattering source term and monotonic, parabolic representation of the angular flux on incoming faces. Analytic and numerical tests are used to test the accuracy and spatial convergence of the non-linear method. All tests exhibit O(h{sup 2}) convergence of the scalar flux on orthogonal, random, and multi-level meshes.

71 CLASSICAL AND QUANTUM MECHANICS, GENERAL PHYSIC↗
DOE OSTI2021

A non‐intrusive domain‐decomposition model reduction method for linear steady‐state partial differential equations with random coefficients

Abstract Domain decomposition methods have been proved to be an effective strategy to reduce the dimension of parametric partial differential equations (PDEs). However, existing domain decomposition methods for parametric PDEs are usually intrusive, which means domain decomposition based solvers need to be implemented from scratch for each target parametric PDE. To address this issue, we develop a new non‐intrusive domain‐decomposition model reduction method for linear steady‐state PDEs with random‐field coefficients. As a variant of our previous work by Mu and Zhang, the new method only needs access to the final linear system, that is, the global stiffness matrix and the right hand side, of a deterministic PDE solver, in order to build a domain‐decomposition‐based reduced model without intrusive implementation from scratch. The key idea is to remove the interface condition between sub‐domains and rely on the correlation between columns of the linear system to couple the sub‐domains. The non‐intrusive feature enables the applicability of the proposed method to a broader class of uncertainty quantification problems, where many legacy codes/solvers can be fully reused by our method. Two numerical examples including diffusion equations with random diffusivity and convection‐dominated transport with random velocity, are provided to demonstrate the effectiveness and efficiency of our method.

Zhang, Guannan↗
DOE OSTI2018

A Phase-Field Lattice-Boltzmann Study on Dendritic Growth of Al-Cu Alloy Under Convection

Effects of convection (forced and natural) on dendritic evolution of the Al-Cu alloy were investigated using a phase-field lattice-Boltzmann approach. The non-linear coupled equations were solved by applying a parallel and adaptive mesh refinement algorithm. Important physical aspects including dendritic fragmentation, splitting, and formation of solute plumes were simulated. Results showed that the dendritic growth patterns under convection exhibited remarkable difference from those without convection. The presence of flow led to variation of solute diffusion and upstream–downstream dendritic growth difference, which further influenced the development of dendritic arms and multi-dendritic competitive growth. When the convection intensity was magnified, the convection-induced anisotropy became dominated, and the growth patterns changed accordingly to accommodate the local thermodynamic variation.

36 MATERIALS SCIENCE↗
DOE OSTI2019

Equilibration in fermionic systems

Highlights: •Local equilibration in finite fermion systems is based on a nonlinear diffusion equation. •The fermionic diffusion equation is solved analytically in closed form. •The exact solutions agree with the numerical results. •Particle-number and energy conservation are shown to be fulfilled. •The model is applied to hadrons at low energies, and relativistic quarks. -- Abstract: The time evolution of a finite fermion system towards local statistical equilibrium is investigated using analytical solutions of a nonlinear partial differential equation that had been derived earlier from the Boltzmann collision term. The solutions of this fermionic diffusion equation are rederived in closed form, evaluated exactly for simplified initial conditions, and applied to hadron systems at low energies in the MeV-range, as well as to quark systems at relativistic energies in the TeV-range where antiparticle production is abundant. Conservation laws for particle number including created antiparticles, and for the energy are discussed.

71 CLASSICAL AND QUANTUM MECHANICS, GENERAL PHYSIC↗
DOE OSTI2015

An asymptotic preserving unified gas kinetic scheme for gray radiative transfer equations

The solutions of radiative transport equations can cover both optical thin and optical thick regimes due to the large variation of photon's mean-free path and its interaction with the material. In the small mean free path limit, the nonlinear time-dependent radiative transfer equations can converge to an equilibrium diffusion equation due to the intensive interaction between radiation and material. In the optical thin limit, the photon free transport mechanism will emerge. In this paper, we are going to develop an accurate and robust asymptotic preserving unified gas kinetic scheme (AP-UGKS) for the gray radiative transfer equations, where the radiation transport equation is coupled with the material thermal energy equation. The current work is based on the UGKS framework for the rarefied gas dynamics [14], and is an extension of a recent work [12] from a one-dimensional linear radiation transport equation to a nonlinear two-dimensional gray radiative system. The newly developed scheme has the asymptotic preserving (AP) property in the optically thick regime in the capturing of diffusive solution without using a cell size being smaller than the photon's mean free path and time step being less than the photon collision time. Besides the diffusion limit, the scheme can capture the exact solution in the optical thin regime as well. The current scheme is a finite volume method. Due to the direct modeling for the time evolution solution of the interface radiative intensity, a smooth transition of the transport physics from optical thin to optical thick can be accurately recovered. Many numerical examples are included to validate the current approach.

71 CLASSICAL AND QUANTUM MECHANICS, GENERAL PHYSIC↗
DOE OSTI2022

Enabling practical nanoparticle electrodeposition from aqueous nanodroplets

The rapid rise of technology in the modern world has led to an increased demand for energy. Consequently, it is essential to increase the efficiency of current energy-producing systems due to the poor activity of their catalysts. Nanoparticles play a significant role in energy storage and conversion; however, electrodeposition of nanoparticles is difficult to achieve due to surface heterogeneities, nanoparticle diffusion layer overlap, and the inability to electrodeposit multi-metallic nanoparticles with stoichiometric control. These problems can be solved through nanodroplet-mediated electrodeposition, a technique where water nanodroplets are filled with metal salt precursors that form stable nanoparticles when they collide with a negatively-biased electrode. Further, this method has demonstrated control over nanoparticle size and morphology, displaying a wide variety of applications for the generation of materials with excellent catalytic properties. Historically, the cost of nanodroplet-mediated electrodeposition experimentation is prohibitive because practitioners use 0.1 M to 0.5 M tetrabutylammonium perchlorate (TBAP) dissolved in the oil phase (∼10 mL). Such high concentrations of electrolytes have been used to lower ohmic drop and provide ions to maintain charge balance during electrodeposition. Here, we show that supporting electrolyte is not necessary for the oil phase. In fact, one can use a suitable salt (such as lithium perchlorate) in the aqueous phase to achieve nanoparticle electrodeposition. This simple change, grounded in an understanding of ion transfer, drives down the cost per experiment by nearly three orders of magnitude, representing a necessary step forward in enabling practical nanoparticle electrodeposition from water nanodroplets. This approach is a promising procedure for future cost-effective energy conversion systems relying on electrocatalytic nanoparticles.

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗
DOE OSTI2014

Interactions of mobile helium clusters with surfaces and grain boundaries of plasma-exposed tungsten

We report results of atomistic computations for the interactions of small mobile helium clusters (He{sub n}) with free surfaces and grain boundaries (GBs) in tungsten toward development of continuum drift-diffusion-reaction models for the dynamics of mobile helium clusters in plasma-exposed tungsten. Molecular-statics (MS) simulations based on reliable many-body interatomic potentials are carried out for He{sub n} (1 ≤ n ≤ 7) clusters near sinks to obtain the potential energy profiles of the He{sub n} clusters as a function of the clusters' center-of-mass distance from a sink. Sinks investigated include surfaces, GBs, and regions in the vicinity of junctions where GBs intersect free surfaces. Elastic interaction potentials based on elastic inclusion theory provide an excellent description of the MS results for the cluster-sink interactions. The key parameter in the elastic models is the sink segregation strength, which is found to increase with increasing cluster size. Such cluster-sink interactions are responsible for the migration of small helium clusters by drift and for helium segregation on surfaces and grain boundaries in tungsten. Such helium segregation on sinks is observed in large-scale molecular-dynamics simulations of helium aggregation in model polycrystalline tungsten at 933 K upon helium implantation.

75 CONDENSED MATTER PHYSICS, SUPERCONDUCTIVITY AND↗
DOE OSTI2014

On the evolution of cured voxel in bulk photopolymerization upon focused Gaussian laser exposure

Unconstrained depth photopolymerization is emerging as a promising technique for fabrication of several polymer microstructures such as self propagating waveguides, 3D freeform structures by bulk lithography, and polymer nanoparticles by flash exposure. Experimental observations reveal governing physics beyond Beer Lambert's law and scattering effects. This paper seeks to model unconstrained depth photopolymerization using classical nonlinear Schrödinger equation coupled with transient diffusion phenomenon. The beam propagation part of the proposed model considers scattering effects induced due to spatial variation of the refractive index as a function of the beam intensity. The critical curing energy model is used to further predict profile of polymerized voxel. Profiles of photopolymerized voxel simulated using proposed model are compared with the corresponding experimental results for several cases of exposure dose and duration. The comparison shows close match leading to conclusion that the experimentally observed deviation from Beer Lambert's law is indeed due to combined effect of diffusion of photoinitiator and scattering of light because of change in the refractive index.

75 CONDENSED MATTER PHYSICS, SUPERCONDUCTIVITY AND↗
DOE OSTI2014

Large deviations in stochastic heat-conduction processes provide a gradient-flow structure for heat conduction

We consider three one-dimensional continuous-time Markov processes on a lattice, each of which models the conduction of heat: the family of Brownian Energy Processes with parameter m (BEP(m)), a Generalized Brownian Energy Process, and the Kipnis-Marchioro-Presutti (KMP) process. The hydrodynamic limit of each of these three processes is a parabolic equation, the linear heat equation in the case of the BEP(m) and the KMP, and a nonlinear heat equation for the Generalized Brownian Energy Process with parameter a (GBEP(a)). We prove the hydrodynamic limit rigorously for the BEP(m), and give a formal derivation for the GBEP(a). We then formally derive the pathwise large-deviation rate functional for the empirical measure of the three processes. These rate functionals imply gradient-flow structures for the limiting linear and nonlinear heat equations. We contrast these gradient-flow structures with those for processes describing the diffusion of mass, most importantly the class of Wasserstein gradient-flow systems. The linear and nonlinear heat-equation gradient-flow structures are each driven by entropy terms of the form -log ρ; they involve dissipation or mobility terms of order ρ² for the linear heat equation, and a nonlinear function of ρ for the nonlinear heat equation.

71 CLASSICAL AND QUANTUM MECHANICS, GENERAL PHYSIC↗
DOE OSTI2015

Systematic characterization of protein folding pathways using diffusion maps: Application to Trp-cage miniprotein

Understanding the mechanisms by which proteins fold from disordered amino-acid chains to spatially ordered structures remains an area of active inquiry. Molecular simulations can provide atomistic details of the folding dynamics which complement experimental findings. Conventional order parameters, such as root-mean-square deviation and radius of gyration, provide structural information but fail to capture the underlying dynamics of the protein folding process. It is therefore advantageous to adopt a method that can systematically analyze simulation data to extract relevant structural as well as dynamical information. The nonlinear dimensionality reduction technique known as diffusion maps automatically embeds the high-dimensional folding trajectories in a lower-dimensional space from which one can more easily visualize folding pathways, assuming the data lie approximately on a lower-dimensional manifold. The eigenvectors that parametrize the low-dimensional space, furthermore, are determined systematically, rather than chosen heuristically, as is done with phenomenological order parameters. We demonstrate that diffusion maps can effectively characterize the folding process of a Trp-cage miniprotein. By embedding molecular dynamics simulation trajectories of Trp-cage folding in diffusion maps space, we identify two folding pathways and intermediate structures that are consistent with the previous studies, demonstrating that this technique can be employed as an effective way of analyzing and constructing protein folding pathways from molecular simulations.

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗
DOE OSTI2015

Gyrokinetic study of the impact of the electron to ion heating ratio on the turbulent diffusion of highly charged impurities

A gyrokinetic study based on numerical and analytical calculations is presented, which computes the dependence of the turbulent diffusion of highly charged impurities on the ratio of the electron to the ion heat flux of the plasma. Nonlinear simulations show that the size of the turbulent diffusion of heavy impurities can vary by one order of magnitude with fixed total heat flux and is an extremely sensitive function of the electron to ion heat flux ratio. Numerical linear calculations are found to reproduce the nonlinear results. Thereby, a quasi-linear analytical approach is used to explain the origin of this dependence.

70 PLASMA PHYSICS AND FUSION TECHNOLOGY↗
DOE OSTI2016

Transport equation for plasmas in a stationary-homogeneous turbulence

For a plasma in a stationary homogeneous turbulence, the Fokker-Planck equation is derived from the nonlinear Vlasov equation by introducing the entropy principle. The ensemble average in evaluating the kinetic diffusion tensor, whose symmetry has been proved, can be computed in a straightforward way when the fluctuating particle trajectories are provided. As an application, it has been shown that a mean parallel electric filed can drive a particle flux through the Stokes-Einstein relation, independent of the details of the fluctuations.

70 PLASMA PHYSICS AND FUSION TECHNOLOGY↗
DOE OSTI2016

Stokes–Einstein relation and excess entropy in Al-rich Al-Cu melts

We investigate the conditions for the validity of the Stokes-Einstein relation that connects diffusivity to viscosity in melts using entropy-scaling relationships developed by Rosenfeld. Employing ab initio molecular dynamics simulations to determine transport and structural properties of liquid Al{sub 1−x}Cu{sub x} alloys (with composition x ≤ 0.4), we first show that reduced self-diffusion coefficients and viscosities, according to Rosenfeld's formulation, scale with the two-body approximation of the excess entropy except the reduced viscosity for x = 0.4. Then, we use our findings to evidence that the Stokes-Einstein relation using effective atomic radii is not valid in these alloys while its validity can be related to the temperature dependence of the partial pair-excess entropies of both components. Finally, we derive a relation between the ratio of the self-diffusivities of the components and the ratio of their pair excess entropies.

71 CLASSICAL AND QUANTUM MECHANICS, GENERAL PHYSIC↗
DOE OSTI2020

Constructing auxiliary dynamics for nonequilibrium stationary states by variance minimization

We present a strategy to construct guiding distribution functions (GDFs) based on variance minimization. Auxiliary dynamics via GDFs mitigates the exponential growth of variance as a function of bias in Monte Carlo estimators of large deviation functions. The variance minimization technique exploits the exact properties of eigenstates of the tilted operator that defines the biased dynamics in the nonequilibrium system. We demonstrate our techniques in two classes of problems. In the continuum, we show that GDFs can be optimized to study the interacting driven diffusive systems where the efficiency is systematically improved by incorporating higher correlations into the GDF. On the lattice, we use a correlator product state ansatz to study the 1D weakly asymmetric simple exclusion process. We show that with modest resources, we can capture the features of the susceptibility in large systems that mark the phase transition from uniform transport to a traveling wave state. Our work extends the repertoire of tools available to study nonequilibrium properties in realistic systems.

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗
DOE OSTI2014

Induced core formation time in subcritical magnetic clouds by large-scale trans-Alfvénic flows

We clarify the mechanism of accelerated core formation by large-scale nonlinear flows in subcritical magnetic clouds by finding a semi-analytical formula for the core formation time and describing the physical processes that lead to them. Recent numerical simulations show that nonlinear flows induce rapid ambipolar diffusion that leads to localized supercritical regions that can collapse. Here, we employ non-ideal magnetohydrodynamic simulations including ambipolar diffusion for gravitationally stratified sheets threaded by vertical magnetic fields. One of the horizontal dimensions is eliminated, resulting in a simpler two-dimensional simulation that can clarify the basic process of accelerated core formation. A parameter study of simulations shows that the core formation time is inversely proportional to the square of the flow speed when the flow speed is greater than the Alfvén speed. We find a semi-analytical formula that explains this numerical result. The formula also predicts that the core formation time is about three times shorter than that with no turbulence, when the turbulent speed is comparable to the Alfvén speed.

79 ASTRONOMY AND ASTROPHYSICS↗
DOE OSTI2014

Multi-dimensional simulations of the expanding supernova remnant of SN 1987A

The expanding remnant from SN 1987A is an excellent laboratory for investigating the physics of supernovae explosions. There is still a large number of outstanding questions, such as the reason for the asymmetric radio morphology, the structure of the pre-supernova environment, and the efficiency of particle acceleration at the supernova shock. We explore these questions using three-dimensional simulations of the expanding remnant between days 820 and 10,000 after the supernova. We combine a hydrodynamical simulation with semi-analytic treatments of diffusive shock acceleration and magnetic field amplification to derive radio emission as part of an inverse problem. Simulations show that an asymmetric explosion, combined with magnetic field amplification at the expanding shock, is able to replicate the persistent one-sided radio morphology of the remnant. We use an asymmetric Truelove and McKee progenitor with an envelope mass of 10 M {sub ☉} and an energy of 1.5 × 10{sup 44} J. A termination shock in the progenitor's stellar wind at a distance of 0.''43-0.''51 provides a good fit to the turn on of radio emission around day 1200. For the H II region, a minimum distance of 0.''63 ± 0.''01 and maximum particle number density of (7.11 ± 1.78) × 10{sup 7} m{sup –3} produces a good fit to the evolving average radius and velocity of the expanding shocks from day 2000 to day 7000 after explosion. The model predicts a noticeable reduction, and possibly a temporary reversal, in the asymmetric radio morphology of the remnant after day 7000, when the forward shock left the eastern lobe of the equatorial ring.

79 ASTRONOMY AND ASTROPHYSICS↗
DOE OSTI2015

SCATTER-DOMINATED INTERPLANETARY TRANSPORT OF SOLAR ENERGETIC PARTICLES IN LARGE GRADUAL EVENTS AND THE FORMATION OF DOUBLE POWER-LAW DIFFERENTIAL FLUENCE SPECTRA OF GROUND-LEVEL EVENTS DURING SOLAR CYCLE 23

The effects of scatter-dominated interplanetary transport on the spectral properties of the differential fluence of large gradual solar energetic particle (SEP) events are investigated analytically. The model assumes for simplicity radial constant solar wind and radial magnetic field. The radial diffusion coefficient is calculated with quasilinear theory by assuming a spectrum of Alfvén waves propagating parallel to the magnetic field. Cross-field transport is neglected. The model takes into consideration several essential features of gradual event transport: nearly isotropic ion distributions, adiabatic deceleration in a divergent solar wind, and particle radial scattering mean free paths increasing with energy. Assuming an impulsive and spherically symmetric injection of SEPs with a power-law spectrum near the Sun, the predicted differential fluence spectrum exhibits at 1 AU three distinctive power laws for different energy domains. The model naturally reproduces the spectral features of the double power-law proton differential fluence spectra that tend to be observed in extremely large SEP events. We select nine western ground-level events (GLEs) out of the 16 GLEs during Solar Cycle 23 and fit the observed double power-law spectra to the analytical predictions. The compression ratio of the accelerating shock wave, the power-law index of the ambient wave intensity, and the proton radial scattering mean free path are determined for the nine GLEs. The derived parameters are generally in agreement with the characteristic values expected for large gradual SEP events.

79 ASTRONOMY AND ASTROPHYSICS↗