Engineering Papers⌕ Search

SEARCH · Engineering Papers

Results for “effective diffusivity”

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 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 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 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 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↗
DOE OSTI2022

Magnetic-Field Diffusion Effects in Beam Position Monitors II: Application to Calibration Single-Pulse Data

Beam position monitors (BPMs) provide time-resolved measurements of the current and centroid position of high-current electron beams in linear induction accelerators (LIAs). One of the types of detectors used in BPMs is the B-dot loop, which generates a signal from the EMF due to the time varying magnetic flux through the loop. If some of the boundaries of the loop are composed of thick metal walls with finite conductivity, the resulting signal must be corrected for the magnetic field diffusion into the metal. From first principles, we have derived the perturbation to BPM measurements due to this effect. The theoretical framework was used to design an algorithm for signal correction that does not require knowledge of the time history of the magnetic flux being measured. Corrected signals based on that process compared favorably with the know reference signals in a laboratory calibration test sequence.

43 PARTICLE ACCELERATORS↗
DOE OSTI2022

Magnetic-Field Diffusion Effects in Beam Position Monitors I: Theory

Beam position monitors (BPMs) provide time-resolved measurements of the current and centroid position of high-current electron beams in linear induction accelerators (LIAs). One of the types of detectors used in BPMs is the B-dot loop, which generates a signal from the EMF due to the time varying magnetic flux through the loop. If some of the boundaries of the loop are composed of thick metal walls with finite conductivity, the resulting signal must be corrected for the magnetic field diffusion into the metal. The theoretically predicted flux due to diffusion is in remarkable agreement with experimental measurements

46 INSTRUMENTATION RELATED TO NUCLEAR SCIENCE AND ↗
DOE OSTI2023

Magnetic-Field Diffusion Effects in Beam Position Monitors III: Application to DARHT-II Beam Data

Beam position monitors (BPMs) provide time-resolved measurements of the current and centroid position of high-current electron beams in linear induction accelerators (LIAs). One of the types of detectors used in BPMs is the B-dot loop, which generates a signal from the EMF due to the time varying magnetic flux through the loop. If some of the boundaries of the loop are composed of thick metal walls with finite conductivity, the resulting signal must be corrected for the magnetic field diffusion into the metal. The theoretically predicted flux due to diffusion is in remarkable agreement with experimental measurements. Although accurate BPM measurements of beam current require correction of magnetic field diffusion, accurate measurement of beam position requires no correction. In this note, we present experimental validation of current and position results from a prototype detector employing finite conductivity sensing areas, based on experiments on the DARHT-II LIA.

43 PARTICLE ACCELERATORS↗
DOE OSTI2018

Potential-Induced Degradation of Cu(In,Ga)Se 2 Solar Cells: Alkali Metal Drift and Diffusion Effects

Potential-induced degradation (PID) of photovoltaic modules is due to transport of alkali metal ions (Na + ) from the soda-lime glass (SLG) into the semiconductors. For the most efficient polycrystalline absorbers, Na and K in the Cu(In,Ga)(Se,S) 2 (CIGS) absorber often benefit performance, so a more detailed mechanism for PID is needed. To that end, CIGS solar cells have been encapsulated, stressed with high voltage, and cored to extract the active regions for characterization. SLG substrates led to 14.9% efficiency on average, which reduced to 0% after 25 h of -1000 V bias. This was accompanied by increased Na in the CIGS layer, particularly at the buffer interface, as well as decreased carrier concentrations. On the other hand, borosilicate glass substrates with low Na and high K content led to 13.6% efficiency on average, which only reduced to 12.1% after 25 h of stress. This was accompanied by slightly increased K content in the CIGS layer. As K has led to recent world record efficiency CIGS devices, understanding Na and K similarities and differences may help to enhance initial efficiency and reduce PID.

14 SOLAR ENERGY↗