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Results for “DIFFUSION EFFECT”

Search indexed NASA NTRS and DOE OSTI research on propulsion, heat transfer, battery materials and energy systems. Follow report and document links to the original sources.

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At least 19 records
All sourcesNASA NTRSDOE OSTI
DOE OSTI2022

Analytical homogenization techniques applied to the Fickian diffusion: Effective diffusivity coefficient

For multiple applications in nuclear energy, the ability to accurately represent material behavior with a simplified model is important to facilitate practical engineering-scale simulations. In this work, we focus on the homogenized thermal response of a medium containing spherical inclusions, similar to a fuel form (compact or pebble) containing TRISO particles. An extensive survey on effective thermal conductivity modeling was performed in our previous study, considering a random distribution of mono-sized spherical inclusions in a continuous matrix. Using the analogy between heat conduction and the simplified Fickian diffusion (or fission product species conservation), we can use the same analytical homogenization methods to obtain ETC as for the effective diffusivity coefficient (EDC). We performed several numerical experiments at varying conditions to assess the validity of our hypothesis for EDC calculations.

11 NUCLEAR FUEL CYCLE AND FUEL MATERIALS↗
DOE OSTI2022

Graph-theoretical KMC Framework for Calculating Effective Diffusivity in TPBAR Components: Effective Diffusivity of Tritium in α-Zr Grain Boundaries

We report the development of a computer simulation tool based on the Graph-theoretical kinetic Monte Carlo (GT-KMC) approach that can be used to simulate diffusion and derive effective diffusivity of species in complex structures of TPBAR components. The GT-KMC framework was implemented in AKSOME, an on-lattice self-learning kinetic Monte Carlo tool developed at PNNL and was previously used to study solute diffusion in metal alloys. This newly developed tool will be helpful in simulating atom diffusion and extracting their effective diffusivities in grain boundaries and interfaces in various TPBAR components. Once benchmarked, the tool will be used to simulate the diffusion of tritium (hydrogen) along grain boundaries in α-Zr using the activation energy barrier data previously obtained from Density Functional Theory calculations.

36 MATERIALS SCIENCE↗
DOE OSTI2017

Computing eddy-driven effective diffusivity using Lagrangian particles

A novel method to derive effective diffusivity from Lagrangian particle trajectory data sets is developed and then analyzed relative to particle-derived meridional diffusivity for eddy-driven mixing in an idealized circumpolar current. Quantitative standard dispersion- and transport-based mixing diagnostics are defined, compared and contrasted to motivate the computation and use of effective diffusivity derived from Lagrangian particles. We compute the effective diffusivity by first performing scalar transport on Lagrangian control areas using stored trajectories computed from online Lagrangian In-situ Global High-performance particle Tracking (LIGHT) using the Model for Prediction Across Scales Ocean (MPAS-O). Furthermore, the Lagrangian scalar transport scheme is compared against an Eulerian scalar transport scheme. Spatially-variable effective diffusivities are computed from resulting time-varying cumulative concentrations that vary as a function of cumulative area. The transport-based Eulerian and Lagrangian effective diffusivity diagnostics are found to be qualitatively consistent with the dispersion-based diffusivity. All diffusivity estimates show a region of increased subsurface diffusivity within the core of an idealized circumpolar current and results are within a factor of two of each other. The Eulerian and Lagrangian effective diffusivities are most similar; smaller and more spatially diffused values are obtained with the dispersion-based diffusivity computed with particle clusters.

54 ENVIRONMENTAL SCIENCES↗
DOE OSTI2018

Predicting Effective Diffusion Coefficients in Mudrocks Using a Fractal Model and Small-Angle Neutron Scattering Measurements

The determination of effective diffusion coefficients of gases or solutes in the water–saturated pore space of mudrocks is time consuming and technically challenging. Yet, reliable values of effective diffusion coefficients are important to predict migration of hydrocarbon gases in unconventional reservoirs, dissipation of (explosive) gases through clay barriers in radioactive waste repositories, mineral alteration of seals to geological CO 2 storage reservoirs and contaminant migration through aquitards. In this study, small angle and very small angle neutron scattering techniques have been utilized to determine a range of transport properties in mudrocks, including porosity, pore size distributions and surface and volume fractal dimensions of pores and grains, from which diffusive transport parameters can be estimated. Using a fractal model derived from Archie's Law, we calculate effective diffusion coefficients from these parameters and compare them to laboratory–derived effective diffusion coefficients for CO 2 , H 2 , CH 4 and HTO on either the same or related mudrock samples. The samples include Opalinus Shale from the underground laboratory in Mont Terri, Switzerland; Boom Clay from a core drilled in Mol, Belgium and a marine claystone cored in Utah, USA. The predicted values were compared to laboratory diffusion measurements. The measured and modeled diffusion coefficients show good agreement, differing generally by less than factor 5. Furthermore, neutron or X–ray scattering analysis is therefore proposed as a novel method for fast, accurate estimation of effective diffusion coefficients in mudrocks, together with simultaneous measurement of multiple transport parameters including porosity, pore size distributions and surface areas, important for (reactive) transport modelling.

58 GEOSCIENCES↗
DOE OSTI2021

Atomistic and mesoscale simulations to determine effective diffusion coefficient of fission products in SiC

The silicon carbide (SiC) layer in tristructural isotropic (TRISO) particles serves as the barrier to prevent escape of fission products produced in the fuel kernel. Knowing the diffusion coefficient of fission products through SiC is critical to determining whether fission gas can escape from the particle. It has been observed in experiments that Ag accumulated in grain boundaries and triple junctions in SiC. It is hypothesized that grain boundary diffusion is the primary pathway by which fission products penetrate the SiC layer. In this report, the effective diffusion coefficient of the fission product Ag through the grain boundary network is calculated using a combination of atomistic and phase-field methods. The grain boundary diffusion coefficient is calculated using molecular dynamics simulations. The bulk diffusion coefficient is determined using a combination of density functional theory and nudged elastic band methods. An effective diffusion coefficient is calculated, accounting for the grain structure using a phase-field method. The effective diffusion coefficient will be incorporated into Bison and fission product release calculations are compared to available experimental data.

11 NUCLEAR FUEL CYCLE AND FUEL MATERIALS↗
DOE OSTI2015

Determination of the effective diffusivity of water in a poly (methyl methacrylate) membrane containing carbon nanotubes using kinetic Monte Carlo simulations

A kinetic Monte Carlo (kMC) simulation algorithm is developed for computing the effective diffusivity of water molecules in a poly(methyl methacrylate) (PMMA) matrix containing carbon nanotubes (CNTs) at several loadings. The simulations are conducted on a cubic lattice to the bonds of which rate constants are assigned governing the elementary jump events of water molecules from one lattice site to another. Lattice sites belonging to PMMA domains of the membrane are assigned different rates than lattice sites belonging to CNT domains. Values of these two rate constants are extracted from available numerical data for water diffusivity within a PMMA matrix and a CNT pre-computed on the basis of independent atomistic molecular dynamics simulations, which show that water diffusivity in CNTs is 3 orders of magnitude faster than in PMMA. Our discrete-space, continuum-time kMC simulation results for several PMMA-CNT nanocomposite membranes (characterized by different values of CNT length L and diameter D and by different loadings of the matrix in CNTs) demonstrate that the overall or effective diffusivity, D{sub eff}, of water in the entire polymeric membrane is of the same order of magnitude as its diffusivity in PMMA domains and increases only linearly with the concentration C (vol. %) in nanotubes. For a constant value of the concentration C, D{sub eff} is found to vary practically linearly also with the CNT aspect ratio L/D. The kMC data allow us to propose a simple bilinear expression for D{sub eff} as a function of C and L/D that can describe the numerical data for water mobility in the membrane extremely accurately. Additional simulations with two different CNT configurations (completely random versus aligned) show that CNT orientation in the polymeric matrix has only a minor effect on D{sub eff} (as long as CNTs do not fully penetrate the membrane). We have also extensively analyzed and quantified sublinear (anomalous) diffusive phenomena over small to moderate times and correlated them with the time needed for penetrant water molecules to explore the available large, fast-diffusing CNT pores before Fickian diffusion is reached.

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗
DOE OSTI2020

Iodine effective diffusion coefficients through volcanic rock: Influence of iodine speciation and rock geochemistry

Accurate prediction of the subsurface transport of iodine species is important for the assessment of long-term nuclear waste repository performance, as well as monitoring compliance with the Comprehensive Nuclear-Test-Ban Treaty, given that radioiodine decays into radioxenon. However, the transport of iodine through intact geologic media is not well understood, compromising our ability to assess risk associated with radioiodine migration. The current study's goal is to quantify the matrix diffusion of iodine species through saturated volcanic rock, with particular attention paid to the redox environment and potential speciation changes. Here, diffusion experiments were run for iodide through lithophysae-rich lava, lithophysae-poor lava, and welded tuff, whereas iodate diffusion was studied through welded tuff. Iodine transport was compared with a conservative tracer, HDO, and effective diffusion coefficients were calculated. Likely due to a combination of size and anion exclusion effects, iodine species diffused more slowly than the conservative tracer through all rock types tested. Furthermore, oxidation of iodide to iodate was observed in the lithophysae-poor lava, affecting transport. Results provide much needed data for subsurface transport models that predict radioiodine migration from underground sources, and indicate the pressing need for geochemical and redox interactions to be incorporated into these models.

58 GEOSCIENCES↗
DOE OSTI2016

Apparent permeability prediction of organic shale with generalized lattice Boltzmann model considering surface diffusion effect

Gas flow in shale is associated with both organic matter (OM) and inorganic matter (IOM) which contain nano-pores ranging in size from a few to hundreds of nano-meters. In addition to the non-continuum effect which leads to an apparent permeability of gas higher than the intrinsic permeability, the surface diffusion of adsorbed gas in organic pores also can influence the apparent permeability through its own transport mechanism. In this study, a generalized lattice Boltzmann model (GLBM) is employed for gas flow through the reconstructed shale matrix consisting of OM and IOM. The Expectation–Maximization (EM) algorithm is used to assign the pore size distribution to each component, and the dusty gas model (DGM) and generalized Maxwell–Stefan model (GMS) are adopted to calculate the apparent permeability accounting for multiple transport mechanisms including viscous flow, Knudsen diffusion and surface diffusion. Effects of pore radius and pressure on permeability of both IOM and OM as well as effects of Langmuir parameters on OM are investigated. The effect of total organic content and distribution on the apparent permeability of the reconstructed shale matrix at different surface diffusivity is also studied. It is found that the influence of pore size and pressure on the apparent permeability of organic matter is affected by the surface diffusion of adsorbed gas. Furthermore, surface diffusion plays a significant role in determining apparent permeability and the velocity distribution of shale matrix.

02 PETROLEUM↗
DOE OSTI2017

Effective Diffusion Coefficient of Dissolved Metal Ions during 1D Pit Growth

Transport-limited dissolution of metals in corrosion pits is associated with the product of the metal ion diffusion coefficient and total concentration of metal ions (DM+·Ctot). In one dimensional (1D) pit dissolu-tion, the concentration of ionic species varies with location in the pit; at the dissolving pit bottom, the saturation of metal ion and supporting anion is ex-pected under transport control conditions, while the metal ion is nearly depleted at the pit mouth. To describe metal ion transport through pit solution with constantly-changing concentration, an effective diffusion coefficient (Deff) is proposed in this study with consideration of the combined effects of vis-cosity, temperature and electric field inside a grow-ing 1D pit. The modeled Deff·Ctot values were calcu-lated and compared with experimental DM+·Ctot val-ues for S13Cr 1D pit dissolution in different bulk chloride concentrations at 85°C. The modeled Deff·Ctot values were very close to the experimental values, validating the modeling approach suggested in this study.

Jun, Jiheon↗
DOE OSTI2016

SiC layer microstructure in AGR-1 and AGR-2 TRISO fuel particles and the influence of its variation on the effective diffusion of key fission products

Tristructural isotropic (TRISO) coated particle fuel is a promising fuel form for advanced reactor concepts such as high temperature gas-cooled reactors (HTGR) and is being developed domestically under the US Department of Energy’s Nuclear Reactor Technologies Initiative in support of Advanced Reactor Technologies. The fuel development and qualification plan includes a series of fuel irradiations to demonstrate fuel performance from the laboratory to commercial scale. The first irradiation campaign, AGR-1, included four separate TRISO fuel variants composed of multiple, laboratory-scale coater batches. The second irradiation campaign, AGR-2, included TRISO fuel particles fabricated by BWX Technologies with a larger coater representative of an industrial-scale system. The SiC layers of as-fabricated particles from the AGR-1 and AGR-2 irradiation campaigns have been investigated by electron backscatter diffraction (EBSD) to provide key information about the microstructural features relevant to fuel performance. The results of a comprehensive study of multiple particles from all constituent batches are reported. The observations indicate that there were microstructural differences between variants and among constituent batches in a single variant. Finally, insights on the influence of microstructure on the effective diffusivity of key fission products in the SiC layer are also discussed.

11 NUCLEAR FUEL CYCLE AND FUEL MATERIALS↗
DOE OSTI2016

Pore-scale lattice Boltzmann simulation of micro-gaseous flow considering surface diffusion effect

Some recent studies have shown that adsorbed gas and its surface diffusion have profound influence on micro-gaseous flow through organic pores in shale gas reservoirs. Here, a multiple-relaxation-time (MRT) LB model is adopted to estimate the apparent permeability of organic shale and a new boundary condition, which combines Langmuir adsorption theory with Maxwellian diffusive reflection boundary condition, is proposed to capture gas slip and surface diffusion of adsorbed gas. The simulation results match well with previous studies carried out using Molecular Dynamics (MD) and show that Maxwell slip boundary condition fails to characterize gas transport in the near wall region under the influence of the adsorbed gas. The total molar flux can be either enhanced or reduced depending on variations in adsorbed gas coverage and surface diffusion velocity. The effects of pore width, pressure as well as Langmuir properties on apparent permeability of methane transport in organic pores are further studied. It is found that the surface transport plays a significant role in determining the apparent permeability, and the variation of apparent permeability with pore size and pressure is affected by the adsorption and surface diffusion.

04 OIL SHALES AND TAR SANDS↗
DOE OSTI2025

Reduction of Porosity in Cementitious Waste Forms to Reduce Effective Diffusivity

Although current practices meet regulations for grout waste forms, development of sequestration materials and techniques for contaminants of concern could expand the use of grout waste forms and reduce risk to established processes from future compositional changes. There are contaminants in waste streams that are not permanently and completely sequestered in current grout waste forms under certain conditions. These contaminants include methyl mercury, 129 I, 99 Tc, and nitrate. Each of these species have minor fractions that are not permanently and completely isolated from the environment and therefore potentially contribute to long-term environmental impacts. An approach of interest includes the technique of reducing porosity to result in reduced leachability of all contaminants simultaneously. The current Savannah River Site (SRS) saltstone formulation was used to evaluate the relationship between leachability and porosity reduced waste forms by altering the water-to-binder ratio. Results indicated decreasing the water-to-binder directly reduced porosity and resulted in the waste form’s ability to more effectively immobilize nitrate. This work was funded by the Department of Energy Office of Environmental Management (DOE-EM) Technology Operations Office (TOO) Project # HQ221818.

12 MANAGEMENT OF RADIOACTIVE AND NON-RADIOACTIVE W↗
DOE OSTI2019

A Method for Including Diffusive Effects in Texture Evolution

This work describes a model for representing grain misorientation in continuum models for texture evolution. The model relies on a connection, derived here, between the fluctuation of the reorientation velocity in discrete models of texture evolution and an isotropic diffusion operator that can be used to represent misorientation effects in continuum models for texture evolution. Previous work has developed a method for computing the fluctuation of the reorientation velocity in discrete models. These values, along with the average reorientation velocity, are used to set up inhomogeneous continuum advection and diffusion operators. Here, the complete homogenized continuum model uses the discrete harmonics to represent and evolve the orientation distribution function, now including a diffusion operator representing the effects of intragranular misorientation. Results from the new model are compared to fully-resolved crystal plasticity finite element simulations and experimental data to demonstrate the accuracy of the proposed diffusion operator and the overall method for simulating texture evolution.

(B) crystal plasticity↗
DOE OSTI2021

Molecular Viscosity and Diffusivity Effects in Transitional and Shock-Driven Mixing Flows

Here, this paper investigates the importance of molecular viscosity and diffusivity for the prediction of transitional and shock-driven mixing flows featuring high and low Reynolds and Mach number regions. Two representative problems are computed with implicit large-eddy simulations using the inviscid Euler equations (EE) and viscous Navier-Stokes equations (NSE): the Taylor-Green vortex at Reynolds number Re = 3000 and initial Mach number Ma = 0.28, and an air- SF 6 -air gas curtain subjected to two shock waves at Ma = 1.2. The primary focus is on differences between NSE and EE predictions due to viscous effects. The outcome of the paper illustrates the advantages of utilizing NSE. In contrast to the EE, where the effective viscosity decreases upon grid refinement, NSE predictions can be assessed for simulations of flows with transition to turbulence at prescribed constant Re. The NSE can achieve better agreement between solutions and reference data, and the results converge upon grid refinement. On the other hand, the EE predictions do not converge with grid refinement, and can only exhibit similarities with the NSE results at coarse grid resolutions. We also investigate the effect of viscous effects on the dynamics of the coherent and turbulent fields, as well as on the mechanisms contributing to the production and diffusion of vorticity. The results show that nominally inviscid calculations can exhibit significantly varying flow dynamics driven by changing effective resolution-dependent Reynolds number, and highlight the role of viscous processes affecting the vorticity field. These tendencies become more pronounced upon grid refinement. The discussion of the results concludes with the assessment of the computational cost of inviscid and viscous computations.

71 CLASSICAL AND QUANTUM MECHANICS, GENERAL PHYSIC↗
DOE OSTI2022

Correcting Magnetic-Field Diffusion Effects in Beam Position Monitors

Beam position monitors (BPMs) provide timeresolved measurements of the current and centroid position of high-current electron beams in linear induction accelerators (LIAs). The data from some types of BPMs can be influenced by magnetic field diffusion into the surrounding metal. We derive an estimate of the correction factor from first principles, and show how it is applied in practice to nearly eliminate the effect from the data.

43 PARTICLE ACCELERATORS↗