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All sourcesNASA NTRSDOE OSTI
DOE OSTI2015

Lattice Monte Carlo simulation of Galilei variant anomalous diffusion

The observation of an increasing number of anomalous diffusion phenomena motivates the study to reveal the actual reason for such stochastic processes. When it is difficult to get analytical solutions or necessary to track the trajectory of particles, lattice Monte Carlo (LMC) simulation has been shown to be particularly useful. To develop such an LMC simulation algorithm for the Galilei variant anomalous diffusion, we derive explicit solutions for the conditional and unconditional first passage time (FPT) distributions with double absorbing barriers. According to the theory of random walks on lattices and the FPT distributions, we propose an LMC simulation algorithm and prove that such LMC simulation can reproduce both the mean and the mean square displacement exactly in the long-time limit. However, the error introduced in the second moment of the displacement diverges according to a power law as the simulation time progresses. We give an explicit criterion for choosing a small enough lattice step to limit the error within the specified tolerance. We further validate the LMC simulation algorithm and confirm the theoretical error analysis through numerical simulations. The numerical results agree with our theoretical predictions very well.

71 CLASSICAL AND QUANTUM MECHANICS, GENERAL PHYSIC↗
DOE OSTI2014

General properties of the radiation spectra from relativistic electrons moving in Langmuir turbulence

Using a numerical method, we examine the radiation spectra from relativistic electrons moving in Langmuir turbulence, which are expected to exist in high energy astrophysical objects. The spectral shape is characterized by the spatial scale λ, field strength σ, and frequency of the Langmuir waves, and in terms of frequency they are represented by ω{sub 0} = 2πc/λ, ω{sub st} = eσ/mc, and ω{sub p}, respectively. We normalize ω{sub st} and ω {sub p} by ω{sub 0} as a ≡ ω{sub st}/ω{sub 0} and b ≡ ω{sub p}/ω{sub 0}, and examine the spectral shape in the a–b plane. An earlier study based on the diffusive radiation in Langmuir turbulence (DRL) theory by Fleishman and Toptygin showed that the typical frequency is γ{sup 2}ω{sub p} and that the low frequency spectrum behaves as F {sub ω}∝ω{sup 1} for b > 1 irrespective of a. Here, we adopt the first principle numerical approach to obtain the radiation spectra in more detail. We generate Langmuir turbulence by superposing Fourier modes, injecting monoenergetic electrons, solving the equation of motion, and calculating the radiation spectra using a Lienard-Wiechert potential. We find different features from the DRL theory for a > b > 1. The peak frequency turns out to be γ{sup 2}ω{sub st}, which is higher than the γ{sup 2}ω{sub p} predicted by the DRL theory, and the spectral index of the low frequency region is not 1 but 1/3. This is because the typical deflection angle of electrons is larger than the angle of the beaming cone ∼1/γ. We call the radiation for this case 'wiggler radiation in Langmuir turbulence'.

79 ASTRONOMY AND ASTROPHYSICS↗
DOE OSTI2021

On the Equilibrium Electrostatic Potential and Light-Induced Charge Redistribution in Halide Perovskite Structures

Lead halide perovskites are semiconductor materials which are employed as nonintentionally doped absorbers inserted between two selective carrier transport layers (SCTL), realizing a p-i-n or n-i-p heterojunction. In our study, we have developed and investigated a lateral device, based on methylammonium lead iodide (MAPbI3) in which the p-i-n heterojunction develops in the horizontal direction. Our research suggests that the effective doping level in the MAPbI3 film should be very low, below 1012 cm-3. Along the vertical direction, this doping level is not enough to screen the electric field of the buried heterojunction with the SCTL. The perovskite work function is therefore affected by the work function of the SCTL underneath. From drift-diffusion simulations, we show that intrinsic perovskite-SCTL structures develop mV range surface photovoltages (SPVs) under continuous illumination. However, perovskite-SCTL structures can develop SPVs of hundreds of mV, as confirmed by our measurements. We therefore analyzed the compatibility between low doping and low defect densities in the perovskite layer and such high SPV values using numerical modeling. It is shown that these high SPV values could originate from electronic processes due to large band offsets in the buried perovskite-SCTL heterojunctions, or at the SCTL-transparent conductive oxide (TCO) buried heterojunction. However, such electronic processes can hardly explain the long SPV persistence after switching off the illumination.

defects↗
DOE OSTI2013

Multi-component Reynolds-averaged Navier–Stokes simulations of Richtmyer–Meshkov instability and mixing induced by reshock at different times

Turbulent mixing generated by shock-driven acceleration of a perturbed interface is simulated using a new multi-component Reynolds-averaged Navier–Stokes (RANS) model closed with a two-equation K–ϵ model. Here, the model is implemented in a hydrodynamics code using a third-order weighted essentially non-oscillatory finite-difference method for the advection terms and a second-order central difference method for the gradients in the source and diffusion terms. In the present reshocked Richtmyer–Meshkov instability and mixing study, an incident shock with Mach number Ma s = 1.20 is generated in air and progresses into a sulfur hexafluoride test section. The time evolution of the predicted mixing layer widths corresponding to six shock tube test section lengths are compared with experimental measurements and three-dimensional multi-mode numerical simulations. The mixing layer widths are also compared with the analytical self-similar power-law solution of the simplified model equations prior to reshock. A set of model coefficients and initial conditions specific to these six experiments is established, for which the widths before and after reshock agree very well with experimental and numerical simulation data. A second set of general coefficients that accommodates a broader range of incident shock Mach numbers, Atwood numbers, and test section lengths is also established by incorporating additional experimental data for Ma s = 1.24, 1.50, and 1.98 with At = 0.67 and Ma s = 1.45 with At = –0.67 and previous RANS modeling. Terms in the budgets of the turbulent kinetic energy and dissipation rate equations are examined to evaluate the relative importance of turbulence production, dissipation and diffusion mechanisms during mixing. Convergence results for the mixing layer widths, mean fields, and turbulent fields under grid refinement are presented for each of the Ma s = 1.20 cases.

71 CLASSICAL AND QUANTUM MECHANICS, GENERAL PHYSIC↗
DOE OSTI2015

Gyrokinetic particle simulation of microturbulence for general magnetic geometry and experimental profiles

Developments in gyrokinetic particle simulation enable the gyrokinetic toroidal code (GTC) to simulate turbulent transport in tokamaks with realistic equilibrium profiles and plasma geometry, which is an essential step in the code–experiment validation process. These novel developments include numerical equilibrium representation using B-splines, a new Poisson solver based on finite difference using field-aligned mesh and magnetic flux coordinates, a new zonal flow solver for general geometry, and improvements on the conventional four-point gyroaverage with nonuniform background marker loading. The gyrokinetic Poisson equation is solved in the perpendicular plane instead of the poloidal plane. Exploiting these new features, GTC is able to simulate a typical DIII-D discharge with experimental magnetic geometry and profiles. The simulated turbulent heat diffusivity and its radial profile reflects good agreement with other gyrokinetic codes. The newly developed nonuniform loading method provides a modified radial transport profile to that of the conventional uniform loading method.

70 PLASMA PHYSICS AND FUSION TECHNOLOGY↗
DOE OSTI2016

Are oxygen limitations under recognized regulators of organic carbon turnover in upland soils?

Understanding the processes controlling organic matter (OM) stocks in upland soils, and the ability to management them, is crucial for maintaining soil fertility and carbon (C) storage as well as projecting change with time. OM inputs are balanced by the mineralization (oxidation) rate, with the difference determining whether the system is aggrading, degrading or at equilibrium with reference to its C storage. In upland soils, it is well recognized that the rate and extent of OM mineralization is affected by climatic factors (particularly temperature and rainfall) in combination with OM chemistry, mineral–organic associations, and physical protection. Here we examine evidence for the existence of persistent anaerobic microsites in upland soils and their effect on microbially mediated OM mineralization rates. Further, we corroborate long-standing assumptions that residence times of OM tend to be greater in soil domains with limited oxygen supply (aggregates or peds). Moreover, the particularly long residence times of reduced organic compounds (e.g., aliphatics) are consistent with thermodynamic constraints on their oxidation under anaerobic conditions. Incorporating (i) pore length and connectivity governing oxygen diffusion rates (and thus oxygen supply) with (ii) ‘hot spots’ of microbial OM decomposition (and thus oxygen consumption), and (iii) kinetic and thermodynamic constraints on OM metabolism under anaerobic conditions will thus improve conceptual and numerical models of C cycling in upland soils. We conclude that constraints on microbial metabolism induced by oxygen limitations act as a largely unrecognized and greatly underestimated control on overall rates of C oxidation in upland soils.

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗
DOE OSTI2016

A comparison of Redlich-Kister polynomial and cubic spline representations of the chemical potential in phase field computations

Free energies play a central role in many descriptions of equilibrium and non-equilibrium properties of solids. Continuum partial differential equations (PDEs) of atomic transport, phase transformations and mechanics often rely on first and second derivatives of a free energy function. The stability, accuracy and robustness of numerical methods to solve these PDEs are sensitive to the particular functional representations of the free energy. In this communication we investigate the influence of different representations of thermodynamic data on phase field computations of diffusion and two-phase reactions in the solid state. First-principles statistical mechanics methods were used to generate realistic free energy data for HCP titanium with interstitially dissolved oxygen. While Redlich-Kister polynomials have formed the mainstay of thermodynamic descriptions of multi-component solids, they require high order terms to fit oscillations in chemical potentials around phase transitions. Here, we demonstrate that high fidelity fits to rapidly fluctuating free energy functions are obtained with spline functions. As a result, spline functions that are many degrees lower than Redlich-Kister polynomials provide equal or superior fits to chemical potential data and, when used in phase field computations, result in solution times approaching an order of magnitude speed up relative to the use of Redlich-Kister polynomials.

36 MATERIALS SCIENCE↗
DOE OSTI2024

Quantifying local and global mass balance errors in physics-informed neural networks

Physics-informed neural networks (PINN) have recently become attractive for solving partial differential equations (PDEs) that describe physics laws. By including PDE-based loss functions, physics laws such as mass balance are enforced softly in PINN. This paper investigates how mass balance constraints are satisfied when PINN is used to solve the resulting PDEs. We investigate PINN’s ability to solve the 1D saturated groundwater flow equations (diffusion equations) for homogeneous and heterogeneous media and evaluate the local and global mass balance errors. We compare the obtained PINN’s solution and associated mass balance errors against a two-point finite volume numerical method and the corresponding analytical solution. We also evaluate the accuracy of PINN in solving the 1D saturated groundwater flow equation with and without incorporating hydraulic heads as training data. We demonstrate that PINN’s local and global mass balance errors are significant compared to the finite volume approach. Tuning the PINN’s hyperparameters, such as the number of collocation points, training data, hidden layers, nodes, epochs, and learning rate, did not improve the solution accuracy or the mass balance errors compared to the finite volume solution. Mass balance errors could considerably challenge the utility of PINN in applications where ensuring compliance with physical and mathematical properties is crucial.

54 ENVIRONMENTAL SCIENCES↗
DOE OSTI2024

Era of entropy: Synthesis, structure, properties, and applications of high-entropy materials

The field of high-entropy materials (HEMs) has emerged as a dynamic area of scientific exploration, driven by the exceptional properties arising from their compositional complexity. Encompassing both high-entropy alloys (HEAs) and high-entropy ceramics (HECs), these materials have garnered significant attention across diverse research domains. From investigations into phase evolution and mechanical characteristics to studies of ionic, electronic, and magnetic behaviors, HEMs demonstrate remarkable potential for a wide array of applications. These range from catalysis and tribology to energy storage and superconductivity. Fundamental research has shed light on crucial phenomena such as configurational entropy, lattice distortion, and sluggish diffusion. These discoveries are paving the way for materials design strategies that enable new functional tunability and resistance to application-specific harsh environments. This burgeoning field promises to revolutionize material design and performance across numerous technological sectors. Here, this special collection between Applied Physics Letters and the Journal of Applied Physics provides a timely overview of the latest research in this area. It highlights the growing interest in understanding the impact of high compositional complexity on conventional structure–process–property–performance relationships in HEMs.

36 MATERIALS SCIENCE↗
DOE OSTI2012

Effects of Porous Medium Heterogeneity on Vadose Zone Desiccation: Intermediate-scale Laboratory Experiments and Simulations

Soil desiccation (drying), involving water evaporation induced by dry gas injection, is a potentially robust vadose zone remediation process to limit contaminant transport through the vadose zone. A series of four intermediate-scale flow cell experiments was conducted in homogeneous and simple layered heterogeneous porous medium systems to investigate the effects of heterogeneity on desiccation of unsaturated porous media. The permeability ratios of porous medium layers ranged from about five to almost two orders of magnitude. The insulated flow cell was equipped with twenty humidity and temperature sensors and a dual-energy gamma system was used to determine water saturations at various times. The multiphase code STOMP was used to simulate the desiccation process. Results show that injected dry gas flowed predominantly in the higher permeability layer and delayed water removal from the lower permeability material. For the configurations tested, water vapor diffusion from the lower to the higher permeability zone was considerable over the duration of the experiments, resulting in much larger relative humidity values of the outgoing air than based on permeability ratios alone. Acceptable numerical matches with the experimental data were obtained when an extension of the saturation-capillary pressure relation below the residual water saturation was used. The agreements between numerical and experimental results suggest that the correct physics are implemented in the simulator and that the thermal and hydraulic properties of the porous media, flow cell wall and insulation materials were properly represented.

contaminant transport↗
DOE OSTI2025

Generative unfolding with distribution mapping

Machine learning enables unbinned, highly-differential cross section measurements. A recent idea uses generative models to morph a starting simulation into the unfolded data. We show how to extend two morphing techniques, Schrödinger Bridges and Direct Diffusion, in order to ensure that the models learn the correct conditional probabilities. This brings distribution mapping (DM) to a similar level of accuracy as the state-of-the-art conditional generative unfolding methods. Numerical results are presented with a standard benchmark dataset of single jet substructure as well as for a new dataset describing a 22-dimensional phase space of Z+2 -jets.

Butter, Anja↗
DOE OSTI2012

Subgrid-Scale Mixing in Climate Models: A Novel Look at Diffusion, Accuracy, Stability and Climate Sensitivity

This project focuses on evaluating the role of subgrid-scale dissipation in the dynamical core of atmospheric models. All dynamical cores of atmospheric general circulation models (GCMs) employ some form of subgrid-scale dissipation, either explicitly specified or inherent in the chosen numerical schemes. The dissipation processes are needed to keep the simulation stable or to satisfy important physical properties, and the hope is that they capture and mimic in some poorly understood way the true processes at the unresolved subgrid scale. There is no physical basis that such dissipation can accomplish this. We originally posed a set of numerical test cases chosen or designed to isolate the role of the filters and fixers on both the dynamical variables (pressure, temperature, velocity, vorticity) and trace constituents. From these test case results, we synthesize the information to determine the impact of the subgrid-scale assumptions on weather and climate models.

54 ENVIRONMENTAL SCIENCES↗
DOE OSTI2026

Multiscale Modeling and Experimental Insights into High-Temperature Soil Biodegradation Dynamics of Semi-Crystalline Poly(Lactic Acid) Nonwoven Fabrics

This study investigates the biodegradation of semi-crystalline poly(lactic acid) (PLA) nonwovens (NWs) in soil at 58 °C using both experimental and mathematical modeling approaches. The model utilizes a system of parabolic diffusion-reaction partial differential equations (PDEs) to elucidate chemical transformations over time and in space. It accounts for phenomena such as the diffusion of water and lactic acid monomers through the polymer matrix and into the surrounding soil, along with their microbial breakdown. It also accounts for the initial PLA crystallinity and predicts its evolution in time. The model is solved numerically for a single filament, and the results were used to shed light on PLA NW transformations observed in soil over a 180-day incubation period. Various characterization techniques, including scanning electron microscopy (SEM), differential scanning calorimetry (DSC), and Raman spectroscopy, were employed to assess morphological changes, crystallinity, and molecular changes in the NWs throughout the experiment. By comparing the experimental data with the model predictions, the hydrolysis rate coefficient was found to be 3.37 × 10 -7 s -1 , while the rate of microbial degradation of lactic acid monomers was faster, of the order of 9.63 × 10 -7 s -1 . The findings highlight the significant role of crystallinity in the biodegradation process. The PLA degradation ceases when no amorphous material remains, and the crystallinity reaches 0.8, as observed in the experiments by day 120. Furthermore, this research contributes to a deeper understanding of PLA biodegradation dynamics and offers insights for effectively managing biodegradable materials in environmental settings.

Diffusion−reaction modeling↗
DOE OSTI2017

Leith diffusion model for homogeneous anisotropic turbulence

Here, a proposal for a spectral closure model for homogeneous anisotropic turbulence. The systematic development begins by closing the third-order correlation describing nonlinear interactions by an anisotropic generalization of the Leith diffusion model for isotropic turbulence. The correlation tensor is then decomposed into a tensorially isotropic part, or directional anisotropy, and a trace-free remainder, or polarization anisotropy. The directional and polarization components are then decomposed using irreducible representations of the SO(3) symmetry group. Under the ansatz that the decomposition is truncated at quadratic order, evolution equations are derived for the directional and polarization pieces of the correlation tensor. Here, numerical simulation of the model equations for a freely decaying anisotropic flow illustrate the non-trivial effects of spectral dependencies on the different return-to-isotropy rates of the directional and polarization contributions.

97 MATHEMATICS AND COMPUTING↗
DOE OSTI2014

Cosmic ray transport in heliospheric magnetic structures. I. Modeling background solar wind using the CRONOS magnetohydrodynamic code

The transport of energetic particles such as cosmic rays is governed by the properties of the plasma being traversed. While these properties are rather poorly known for galactic and interstellar plasmas due to the lack of in situ measurements, the heliospheric plasma environment has been probed by spacecraft for decades and provides a unique opportunity for testing transport theories. Of particular interest for the three-dimensional (3D) heliospheric transport of energetic particles are structures such as corotating interaction regions, which, due to strongly enhanced magnetic field strengths, turbulence, and associated shocks, can act as diffusion barriers on the one hand, but also as accelerators of low energy CRs on the other hand as well. In a two-fold series of papers, we investigate these effects by modeling inner-heliospheric solar wind conditions with a numerical magnetohydrodynamic (MHD) setup (this paper), which will serve as an input to a transport code employing a stochastic differential equation approach (second paper). In this first paper, we present results from 3D MHD simulations with our code CRONOS: for validation purposes we use analytic boundary conditions and compare with similar work by Pizzo. For a more realistic modeling of solar wind conditions, boundary conditions derived from synoptic magnetograms via the Wang-Sheeley-Arge (WSA) model are utilized, where the potential field modeling is performed with a finite-difference approach in contrast to the traditional spherical harmonics expansion often utilized in the WSA model. Our results are validated by comparing with multi-spacecraft data for ecliptical (STEREO-A/B) and out-of-ecliptic (Ulysses) regions.

79 ASTRONOMY AND ASTROPHYSICS↗
DOE OSTI2016

3D numerical modeling of the carrier transport and radiative efficiency for InGaN/GaN light emitting diodes with V-shaped pits

In this paper, influence of a V-pit embedded inside the multiple quantum wells (MQWs) LED was studied. A fully three-dimensional stress-strain solver and Poisson-drift-diffusion solver are employed to study the current path, where the quantum efficiency and turn-on voltage will be discussed. Our results show that the hole current is not only from top into lateral quantum wells (QWs) but flowing through shallow sidewall QWs and then injecting into the deeper lateral QWs in V-pit structures, where the V-pit geometry provides more percolation length for holes to make the distribution uniform along lateral MQWs. The IQE behavior with different V-pit sizes, threading dislocation densities, and current densities were analyzed. Substantially, the variation of the quantum efficiency for different V-pit sizes is due to the trap-assisted nonradiative recombination, effective QW ratio, and ability of hole injections.

75 CONDENSED MATTER PHYSICS, SUPERCONDUCTIVITY AND↗
DOE OSTI2014

Quantum transport equation for systems with rough surfaces and its application to ultracold neutrons in a quantizing gravity field

We discuss transport of particles along random rough surfaces in quantum size effect conditions. As an intriguing application, we analyze gravitationally quantized ultracold neutrons in rough waveguides in conjunction with GRANIT experiments (ILL, Grenoble). We present a theoretical description of these experiments in the biased diffusion approximation for neutron mirrors with both one- and two-dimensional (1D and 2D) roughness. All system parameters collapse into a single constant which determines the depletion times for the gravitational quantum states and the exit neutron count. This constant is determined by a complicated integral of the correlation function (CF) of surface roughness. The reliable identification of this CF is always hindered by the presence of long fluctuation-driven correlation tails in finite-size samples. We report numerical experiments relevant for the identification of roughness of a new GRANIT waveguide and make predictions for ongoing experiments. We also propose a radically new design for the rough waveguide.

71 CLASSICAL AND QUANTUM MECHANICS, GENERAL PHYSIC↗
DOE OSTI2024

Energetic Particles - microturbulence interaction thrust (EP SIWG white paper)

This white paper outlines a strategic approach to Energetic Particle (EP) research, aimed at applying the results to the future burning devices such as ITER. Our goal is to deepen the understanding of the interplay between plasma background microturbulence and diverse species of energetic ions in burning plasma devices. This strategy is poised to advance our knowledge in this crucial area of fusion science, paving the way for significant breakthroughs in plasma physics and fusion energy research. We consider the confinement of energetic ions such as auxiliary heating beams, minority ions from ICRH, and fusion product alpha particles. Recent studies have underscored the potential of EP/microturbulence interaction to enhance fusion plasma performance by stabilizing microturbulence. However, it also poses risks, such as exacerbating Alfvénic eigenmode (AE) instabilities, which could compromise the sustainability of plasma discharge by causing EP losses. The interplay between EPs and background microturbulence is evident in the phenomenon of effective pitch angle scattering, a crucial aspect of the quasilinear (QL) theory. This theory is integral to developing numerically-efficient yet comprehensive and self-consistent approaches, recently employed to investigate the relaxation of energetic particle populations in the holistic modeling of fusion-grade plasmas. The primary objectives of this white paper thrust encompass a dual focus. First is that we need to delve into the mechanisms through which microturbulence engenders effective pitch angle scattering. This investigation will entail the examination of the presence of known or self-consistently predicted spectra of modes accountable for microturbulence. In these explorations, electrostatic microturbulence serves as a logical initial stride towards achieving the trust's objectives. This endeavor is anticipated to yield formulations expressing the parametric dependencies of the effective pitch angle scattering frequency on variables such as thermal plasma electron and/or ion temperatures, as well as their respective thermal conductivities. In our second objective, we aim to delve into the intricate formation of zonal flow (ZF) structures amidst the complex interplay of microturbulence and Alfvenic eigenmodes (AEs). This endeavor poses greater challenges as we seek to unravel the macroscopic manifestations influenced by microturbulence, termed as zonal structures (ZS), stemming from microturbulence-induced ZF. Drawing from this understanding, we anticipate employing a QL approach to yield comprehensive insights into the distribution function of energetic particles (EP) within phase space. This method entails resolving the dominant multidimensional phase space diffusion processes while effectively averaging over the rapid ballistic responses. Nevertheless, substantial strides remain imperative to realize a comprehensive whole-device modeling framework. This entails meticulous verification and validation exercises against experimental observations, as well as rigorous benchmarking against theoretical frameworks and numerical simulations.

70 PLASMA PHYSICS AND FUSION TECHNOLOGY↗