Engineering Papers⌕ Search

SEARCH · Engineering Papers

Results for “Diffusion problems”

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.

At least 397 records · Page 22

Adaptive Interface-PINNs (AdaI-PINNs) for inverse problems: Determining material properties for heterogeneous systems

Here, we determine spatially varying discontinuous material properties using a domain-decomposition based physics-informed neural networks (PINNs) framework named the Adaptive Interface-PINNs or AdaI-PINNs (Roy et al., 2024). We propose the use of distinct neural networks for the field variables and material properties within each material, utilizing adaptive activation functions. While the neural networks across different materials share the same weights and biases, their activation functions are uniquely tailored using a hyperparameter that influences the slope of the activation function. The proposed framework is tested on several one-dimensional and two-dimensional benchmark examples, and its performance is compared with conventional PINNs and existing domain-decomposition PINNs frameworks, namely, the Multi-domain physics-informed neural network (M-PINN), and the eXtended physics-informed neural networks (XPINNs). The results demonstrate that the proposed approach can determine randomly distributed discontinuous material properties with an L 2 error of $\mathscr{O}$ (10 -3 ) for the material property and the root-mean-square error of $\mathscr{O}$ (10 -3 ) for the primary variable while the other approaches yield errors that are approximately two orders of magnitude larger (that is, $\mathscr{O}$ (10 -1 )). Moreover, the spatial distribution of material properties obtained using the proposed framework is in close agreement with the true distribution, whereas the other approaches fare much worse. Additionally, the proposed approach is approximately 40% faster than its competitors, indicating its potential as a robust alternative for solving inverse problems in heterogeneous materials.

36 MATERIALS SCIENCE↗

Spatial profiles of photon chemical potential in near-field thermophotovoltaic cells

Emitted photons stemming from the radiative recombination of electron–hole pairs carry chemical potential in radiative energy converters. This luminescent effect can substantially alter the local net photogeneration in near-field thermophotovoltaic cells. Several assumptions involving the luminescent effect are commonly made in modeling photovoltaic devices; in particular, the photon chemical potential is assumed to be zero or a constant prescribed by the bias voltage. The significance of photon chemical potential depends upon the emitter temperature, the semiconductor properties, and the injection level. Hence, these assumptions are questionable in near-field thermophotovoltaic devices with nanoscale separation distances between the emitter and the cell. In the present work, an iterative solver that combines fluctuational electrodynamics with the drift-diffusion model is developed to tackle the coupled photon and charge transport problem, enabling the determination of the spatial profile of photon chemical potential beyond the detailed balance approach. Here, the difference between the results obtained by allowing the photon chemical potential to vary spatially and by assuming a constant value demonstrates the limitations of the conventional approaches. This study is critically important for performance evaluation of near-field thermophotovoltaic systems with nanoscale vacuum gaps.

30 DIRECT ENERGY CONVERSION↗

Hybrid approaches for multiple-species stochastic reaction–diffusion models

Reaction–diffusion models are used to describe systems in fields as diverse as physics, chemistry, ecology and biology. The fundamental quantities in such models are individual entities such as atoms and molecules, bacteria, cells or animals, which move and/or react in a stochastic manner. If the number of entities is large, accounting for each individual is inefficient, and often partial differential equation (PDE) models are used in which the stochastic behaviour of individuals is replaced by a description of the averaged, or mean behaviour of the system. In some situations the number of individuals is large in certain regions and small in others. In such cases, a stochastic model may be inefficient in one region, and a PDE model inaccurate in another. To overcome this problem, we develop a scheme which couples a stochastic reaction–diffusion system in one part of the domain with its mean field analogue, i.e. a discretised PDE model, in the other part of the domain. The interface in between the two domains occupies exactly one lattice site and is chosen such that the mean field description is still accurate there. In this way errors due to the flux between the domains are small. Our scheme can account for multiple dynamic interfaces separating multiple stochastic and deterministic domains, and the coupling between the domains conserves the total number of particles. The method preserves stochastic features such as extinction not observable in the mean field description, and is significantly faster to simulate on a computer than the pure stochastic model. - Highlights: • A novel hybrid stochastic/deterministic reaction–diffusion simulation method is given. • Can massively speed up stochastic simulations while preserving stochastic effects. • Can handle multiple reacting species. • Can handle moving boundaries.

71 CLASSICAL AND QUANTUM MECHANICS, GENERAL PHYSIC↗

The Transport Equation in Optically Thick Media: Discussion of IMC and its Diffusion Limit

We discuss the limits of validity of the Implicit Monte Carlo (IMC) method for the transport of thermally emitted radiation. The weakened coupling between the radiation and material energy of the IMC method causes defects in handling problems with strong transients. We introduce an approach to asymptotic analysis for the transport equation that emphasizes the fact that the radiation and material temperatures are always different in time-dependent problems, and we use it to show that IMC does not produce the correct diffusion limit. As this is a defect of IMC in the continuous equations, no improvement to its discretization can remedy it.

71 CLASSICAL AND QUANTUM MECHANICS, GENERAL PHYSIC↗

Efficient smoothed particle radiation hydrodynamics I: Thermal radiative transfer

This work presents efficient solution techniques for radiative transfer in the smoothed particle hydrodynamics discretization. Two choices that impact efficiency are how the material and radiation energy are coupled, which determines the number of iterations needed to converge the emission source, and how the radiation diffusion equation is solved, which must be done in each iteration. The coupled material and radiation energy equations are solved using an inexact Newton iteration scheme based on nonlinear elimination, which reduces the number of Newton iterations needed to converge within each time step. During each Newton iteration, the radiation diffusion equation is solved using Krylov iterative methods with a multigrid preconditioner, which abstracts and optimizes much of the communication when running in parallel. The code is verified for an infinite medium problem, a one-dimensional Marshak wave, and a two and three-dimensional manufactured problem, and exhibits first-order convergence in time and second-order convergence in space. For these problems, the number of iterations needed to converge the inexact Newton scheme and the diffusion equation is independent of the number of spatial points and the number of processors.

73 NUCLEAR PHYSICS AND RADIATION PHYSICS↗

Solving the small-scale structure puzzles with dissipative dark matter

Small-scale structure is studied in the context of dissipative dark matter, arising for instance in models with a hidden unbroken Abelian sector, so that dark matter couples to a massless dark photon. The dark sector interacts with ordinary matter via gravity and photon-dark photon kinetic mixing. Mirror dark matter is a theoretically constrained special case where all parameters are fixed except for the kinetic mixing strength, ε. In these models, the dark matter halo around spiral and irregular galaxies takes the form of a dissipative plasma which evolves in response to various heating and cooling processes. It has been argued previously that such dynamics can account for the inferred cored density profiles of galaxies and other related structural features. Here we focus on the apparent deficit of nearby small galaxies (''missing satellite problem'), which these dissipative models have the potential to address through small-scale power suppression by acoustic and diffusion damping. Using a variant of the extended Press-Schechter formalism, we evaluate the halo mass function for the special case of mirror dark matter. Considering a simplified model where M {sub baryons} ∝ M {sub halo}, we relate the halo mass function to more directly observable quantities, and find that for ε ≈ 2 × 10{sup −10} such a simplified description is compatible with the measured galaxy luminosity and velocity functions. On scales M {sub halo} ∼< 10{sup 8} M {sub ⊙}, diffusion damping exponentially suppresses the halo mass function, suggesting a nonprimordial origin for dwarf spheroidal satellite galaxies, which we speculate were formed via a top-down fragmentation process as the result of nonlinear dissipative collapse of larger density perturbations. This could explain the planar orientation of satellite galaxies around Andromeda and the Milky Way.

79 ASTRONOMY AND ASTROPHYSICS↗

Generalization of NESTLE into a Multi-Energy N-Group Formulation

The NESTLE code is a few-group, diffusion-based core simulation code that employs the Nodal Expansion Method (NEM). NESTLE has the capability to solve both steady-state and transient problems, using either Cartesian or hexagonal geometry, and to apply thermal-hydraulic feedback including single and two-phase flow. A modern version of the NESTLE nodal-diffusion simulator is currently maintained and developed at the University of Tennessee. The original version of the code was limited to only two or four neutron energy groups, therefore, this article describes recent work carried out to expand NESTLE into a general multi-group solver. Generalization of a fixed group finite-difference diffusion theory into arbitrary N groups is a well-known problem [3], however, this paper describes the intricacies associated with the generalization of the Nodal Expansion Method, and the methodical and computational challenges encountered and managed along the way.

22 GENERAL STUDIES OF NUCLEAR REACTORS↗

On Integral of a Semi-Markov Diffusion Process

Let (X(t)) (t ≥ 0) be a semi-Markov diffusion process. The process (J(T )) (T ≥ 0) equal to the integral of (X(t)) on interval [0, T ) is studied. The relation between one-dimensional differential equation of the second order of elliptical type and asymptotics of a solution to Dirichlet problem on an interval with length tending to zero is established. This relation is used to derive a differential equation for the Laplace transform of the semi-Markov generating function of the process (J(t)).

97 MATHEMATICS AND COMPUTING↗

Hand Calculations for Nuclear Criticality Safety – Primer Revision

The document “ Hand Calculation Methods for Criticality Safety – A Primer, ” was published by the authors (Los Alamos National Laboratory report LA-14244-M) in December 2006 to provide an overview of the most common hand calculation methods used for criticality safety analysis. Hand calculation methods can be used as a starting point for more advanced calculations, and in many circumstances, they can provide sensitivity and perturbation information quicker than using a criticality code, such as KENO or MCNP. This report has been revised to augment existing basis information and example problems for each of the methods discussed: 1-group and modified 1- group diffusion theory, core-density conversions, buckling conversions, limiting surface density method, density analog method, surface density method, and solid angle method. This primer discusses the applicability of the various methods, illustrates how they are used, and provides an interpretation of the example problem results. The example problems provided are simple, practical problems, and the reference data to solve each example problem is provided. This paper will provide an overview of the Primer revision and how it can be useful for new Nuclear Criticality Safety practitioners.

73 NUCLEAR PHYSICS AND RADIATION PHYSICS↗

Hand Calculations for Nuclear Criticality Safety — Primer Revision [Abstract]

The document “ Hand Calculation Methods for Criticality Safety –A Primer, ” was published by the authors (Los Alamos National Laboratory report LA-14244-M) in December 2006 to provide an overview of the most common hand calculation methods used for criticality safety analysis. Hand calculation methods can be used as a starting point for more advanced calculations, and in many circumstances, they can provide sensitivity and perturbation information quicker than using a criticality code, such as KENO or MCNP. This report has been revised to augment existing basis information and example problems for each of the methods discussed: 1-group and modified 1-group diffusion theory, core-density conversions, buckling conversions, limiting surface density method, density analog method, surface density method, and solid angle method. This primer discusses the applicability of the various methods, illustrates how they are used, and provides an interpretation of the example problem results. The example problems provided are simple, practical problems, and the reference data to solve each example problem is provided. This paper will provide an overview of the Primer revision and how it can be useful for new Nuclear Criticality Safety practitioners.

96 KNOWLEDGE MANAGEMENT AND PRESERVATION↗

An Investigation of Chaotic Diffusion in a Family of Hamiltonian Mappings Whose Angles Diverge in the Limit of Vanishingly Action

The chaotic diffusion for a family of Hamiltonian mappings whose angles diverge in the limit of vanishingly action is investigated by using the solution of the diffusion equation. The system is described by a two-dimensional mapping for the variables action, I, and angle, θ and controlled by two control parameters: (i) ϵ, controlling the nonlinearity of the system, particularly a transition from integrable for ϵ=0 to non-integrable for ϵ≠0 and; (ii) γ denoting the power of the action in the equation defining the angle. For ϵ≠0 the phase space is mixed and chaos is present in the system leading to a finite diffusion in the action characterized by the solution of the diffusion equation. The analytical solution is then compared to the numerical simulations showing a remarkable agreement between the two procedures.

71 CLASSICAL AND QUANTUM MECHANICS, GENERAL PHYSIC↗

New discretization of Caputo–Fabrizio derivative

We derive a numerical approximation, namely L1–2 formula, to the Caputo–Fabrizio derivative by using a quadratic interpolation. Quadratic and cubic convergence rates are achieved for L1 and L1–2 formulas using Lagrange interpolation, respectively. We compute Caputo–Fabrizio derivatives of some known functions both theoretically and numerically. In addition, we solve non/linear sub-diffusion equations to test theoretical findings. Numerical results confirm the theoretically observed convergence rates.

97 MATHEMATICS AND COMPUTING↗

Assessment the leaching characteristics and long-term leaching behavior of some radionuclides from synthesized zeolite cement matrix

Highlights: • Synthesis and characterization of zeolite cement synthesized from fly ash • Leaching tests were used to assess the release rate of {sup 85}Sr and {sup 60}Co radionuclides. • Simple mathematical models were used to detect leaching mechanisms. • Long-term leaching behavior of {sup 85}Sr and {sup 60}Co from cementitious matrix was assessed. The development of cementitious materials remains a vital goal to produce valuable products with good mechanical, physical and chemical properties suitable for the safe disposal of concentrated radionuclides resulted from the treatment of contaminated solutions. In this paper, zeolite cement with good properties was laboratory synthesized from industrial by-products fly ash and characterized using various characterization techniques. The leaching characteristics of strontium and cobalt radionuclides from the synthesized zeolite cement were scrutinized conforming with the standard leaching methodology of International Atomic Energy Authority (IAEA). A mechanical strength assessment was executed to characterize the extent of immobilization process of the solidified matrices. The cumulative leaching fraction (φ) of the two studied radionuclides was found to be less than 5% in all examined conditions, which implies the applicability of the IAEA-recommended methodology for estimating the diffusion coefficient. The experimental leaching data were regressed nonlinearly to various mathematical kinetic models to assess the controlling leaching mechanism and to determine the leaching parameters. The regression results indicated that strontium ({sup 85}Sr) and cobalt ({sup 60}Co) leaching resulted from two succeeding mechanisms: as first order kinetic reaction, and then diffusion. The calculated values of leachability indices signify that the performance of each of the studied matrices is within an acceptable range. A simplified mathematical model, rooted in the first order reaction and diffusion mechanisms, was simulated to predict the radionuclides leaching rates from zeolite cement matrices. By comparing the synthesized zeolite cement with other cementitious materials, it can be concluded that the synthesized material can be classified as an efficient material suitable to immobilize {sup 85}Sr and {sup 60}Co from radioactive wastes. The acquired findings demonstrated that the studied immobilized waste matrices have acceptable mechanical effectiveness.

36 MATERIALS SCIENCE↗

The HANDE-QMC Project: Open-Source Stochastic Quantum Chemistry from the Ground State Up

Building on the success of Quantum Monte Carlo techniques such as diffusion Monte Carlo, alternative stochastic approaches to solve electronic structure problems have emerged over the past decade. The full configuration interaction quantum Monte Carlo (FCIQMC) method allows one to systematically approach the exact solution of such problems, for cases where very high accuracy is desired. The introduction of FCIQMC has subsequently led to the development of coupled cluster Monte Carlo (CCMC) and density matrix quantum Monte Carlo (DMQMC), allowing stochastic sampling of the coupled cluster wave function and the exact thermal density matrix, respectively. In this Article, we describe the HANDE-QMC code, an open-source implementation of FCIQMC, CCMC and DMQMC, including initiator and semistochastic adaptations. We describe our code and demonstrate its use on three example systems; a molecule (nitric oxide), a model solid (the uniform electron gas), and a real solid (diamond). An illustrative tutorial is also included.

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗

Electrostatic Barriers to Nanoparticle Accessibility of a Porous Matrix

Translocation from one cavity to another through a narrow constriction (i.e., a “hole”) represents the fundamental elementary process underlying hindered mass transport of nanoparticles and macromolecules within many natural and synthetic porous materials, including intracellular environments. This process is complex and may be influenced by long-range (e.g., electrostatic) particle–wall interactions, transient adsorption/desorption, surface diffusion, and hydrodynamic effects. In this study, we used a three-dimensional (3D) tracking method to explicitly visualize the process of nanoparticle diffusion within periodic porous nanostructures, where electrostatic interactions were mediated via ionic strength. The effects of electrostatic interactions on nanoparticle transport were surprisingly large. For example, an increase in the Debye length of only a few nanometers (in a material with a hole diameter of ~100 nm) increased the mean cavity escape time 3-fold. A combination of computational and experimental analyses indicated that this hindered cavity escape was due to an electrostatic energy barrier in the region of the hole, which was quantitatively explained using DLVO theory. These findings explicitly demonstrate that the cavity escape process was barrier-limited and dominated by electrostatic effects.

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗

Kinetic theory of phase space plateaux in a non-thermal energetic particle distribution

The transformation of kinetically unstable plasma eigenmodes into hole-clump pairs with temporally evolving carrier frequencies was recently attributed to the emergence of an intermediate stage in the mode evolution cycle, that of an unmodulated plateau in the phase space distribution of fast particles. The role of the plateau as the hole-clump breeding ground is further substantiated in this article via consideration of its linear and nonlinear stability in the presence of fast particle collisions and sources, which are known to affect the production rates and subsequent frequency sweeping of holes and clumps. In particular, collisional relaxation, as mediated by e.g. velocity space diffusion or even simple Krook-type collisions, is found to inhibit hole-clump generation and detachment from the plateau, as it should. On the other hand, slowing down of the fast particles turns out to have an asymmetrically destabilizing/stabilizing effect, which explains the well-known result that collisional drag enhances holes and their sweeping rates but suppresses clumps. It is further demonstrated that relaxation of the plateau edge gradients has only a minor quantitative effect and does not change the plateau stability qualitatively, unless the edge region extends far into the plateau shelf and the corresponding Landau pole needs to be taken into account.

70 PLASMA PHYSICS AND FUSION TECHNOLOGY↗

Entropic and gradient flow formulations for nonlinear diffusion

Nonlinear diffusion ∂{sub t}ρ = Δ(Φ(ρ)) is considered for a class of nonlinearities Φ. It is shown that for suitable choices of Φ, an associated Lyapunov functional can be interpreted as thermodynamic entropy. This information is used to derive an associated metric, here called thermodynamic metric. The analysis is confined to nonlinear diffusion obtainable as hydrodynamic limit of a zero range process. The thermodynamic setting is linked to a large deviation principle for the underlying zero range process and the corresponding equation of fluctuating hydrodynamics. For the latter connections, the thermodynamic metric plays a central role.

71 CLASSICAL AND QUANTUM MECHANICS, GENERAL PHYSIC↗

DOUBLE-DIFFUSIVE MIXING IN STELLAR INTERIORS IN THE PRESENCE OF HORIZONTAL GRADIENTS

We have identified a potentially important source of mixing in stellar radiation zones which would arise whenever two conditions are satisfied: (1) the presence of an inverse vertical compositional gradient, and (2) the presence of density-compensating horizontal gradients of temperature and composition. The former can be caused by off-center nuclear burning, atomic diffusion, or surface accretion. The latter could be caused by rotation, tides, meridional flows, etc. The linear instability and its nonlinear development have been studied in an oceanographic context. It is known to drive the formation of stacks of fingering layers separated by diffusive interfaces, called intrusions. Using three-dimensional numerical simulations of the process in the astrophysically relevant region of parameter space, we find similar results and demonstrate that the material transport in the intrusive regime can be highly enhanced compared with pure diffusion, even in systems which would otherwise be stable to fingering (thermohaline) convection.

79 ASTRONOMY AND ASTROPHYSICS↗