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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↗
NASA NTRS1992

Effective diffusion equation in a random velocity field

The effects are studied of assumed random velocity fields on diffusion in a binary fluid. Random velocity fields can result, for example, from the high-frequency components of residual accelerations onboard spacecraft (often called g-jitter). An effective diffusion equation is derived for an average concentration which includes spatial and temporal correlations induced by the fluctuating velocity fields assumed to be Gaussianly distributed. The resulting equation becomes nonlocal, and if correlations between different components of the velocity field exist, it is also anisotropic. The simple limiting case of short correlation times is discussed and an effective diffusivity is obtained which reflects the enhanced mixing caused by the velocity fields. The results obtained in the limit of short correlation times are valid even if the probability distribution of the velocity field is not Gaussian.

Vinals, Jorge↗
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↗
NASA NTRS1999

Numerical Study of Buoyancy and Differential Diffusion Effects on the Structure and Dynamics of Triple Flames

Triple flames arise in a number of practical configurations where fuel and oxidizer are partially premixed, such as in the base of a lifted jet flame. Past experimental studies, theoretical analyses, and numerical modeling of triple flames suggested the potential role of triple flames in stabilizing turbulent flames and in promoting flame propagation. From recent numerical simulations of laminar triple flames, a strong influence of differential diffusion among species and heat on the triple flame structure has been gradually appreciated. This paper reports preliminary numerical results on the influence of gravity and differential diffusion effects on the structure and dynamics of triple flames with a one-step global irreversible chemistry model.

Chen, J. -Y.↗
NASA NTRS1992

Convection of tin in a Bridgman system. I - Flow characterization by effective diffusivity measurements

An electrochemical titration method was used to investigate the dynamic states in a cylindrical layer of convecting tin. The liquid tin was contained in a cell, with curved boundaries made of quartz and flat boundaries made of a solid state electrolyte - yttria-stabilized zirconia (YSZ). The electrolyte acted as a window through which a trace amount of oxygen could be pumped in or out by the application of a constant voltage. The concentration at the YSZ interface was monitored by operating the electrochemical cell in the galvanic mode. Experimentally determined effective diffusivities of oxygen were compared with the molecular diffusivity. Dynamic states in the convective flow were thus inferred. Temperature measurements were simultaneously made in order to identify the onset of oscillations from a steady convective regime. The experiments were conducted for two different aspect ratios for various imposed temperature gradients and two different orientations with respect to gravity. Transcritical states were identified and comparison to two-dimensional numerical models were made.

Sears, B.↗
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↗