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DOE OSTI2016

Dependence of radiation belt simulations to assumed radial diffusion rates tested for two empirical models of radial transport

Radial diffusion is one of the dominant physical mechanisms that drives acceleration and loss of the radiation belt electrons, which makes it very important for nowcasting and forecasting space weather models. In this paper, we investigate the sensitivity of the two parameterizations of the radial diffusion of Brautigam and Albert (2000) and Ozeke et al. (2014) on long-term radiation belt modeling using the Versatile Electron Radiation Belt (VERB). Following Brautigam and Albert (2000) and Ozeke et al. (2014), we first perform 1-D radial diffusion simulations. Comparison of the simulation results with observations shows that the difference between simulations with either radial diffusion parameterization is small. To take into account effects of local acceleration and loss, we perform 3-D simulations, including pitch angle, energy, and mixed diffusion. We found that the results of 3-D simulations are even less sensitive to the choice of parameterization of radial diffusion rates than the results of 1-D simulations at various energies (from 0.59 to 1.80 MeV). This result demonstrates that the inclusion of local acceleration and pitch angle diffusion can provide a negative feedback effect, such that the result is largely indistinguishable simulations conducted with different radial diffusion parameterizations. Finally, we also perform a number of sensitivity tests by multiplying radial diffusion rates by constant factors and show that such an approach leads to unrealistic predictions of radiation belt dynamics.

54 ENVIRONMENTAL SCIENCES↗

DOE OSTI2017

Diffusive Transport of Several Hundred keV Electrons in the Earth's Slot Region

Here, we investigate the gradual diffusion of energetic electrons from the inner edge of the outer radiation belt into the slot region. The Van Allen Probes observed slow inward diffusion and decay of ~200–600 keV electrons following the intense geomagnetic storm that occurred on 17 March 2013. During the 10 day nondisturbed period following the storm, the peak of electron fluxes gradually moved from L ~ 2.7 to L ~ 2.4, and the flux levels decreased by a factor of ~2–4 depending on the electron energy. We simulated the radial intrusion and decay of electrons using a three–dimensional diffusion code, which reproduced the energy–dependent transport of electrons from ~100 keV to 1 MeV in the slot region. At energies of 100–200 keV, the electrons experience fast transport across the slot region due to the dominance of radial diffusion; at energies of 200–600 keV, the electrons gradually diffuse and decay in the slot region due to the comparable rate of radial diffusion and pitch angle scattering by plasmaspheric hiss; at energies of E > 700 keV, the electrons stopped diffusing near the inner edge of outer radiation belt due to the dominant pitch angle scattering loss. In addition to plasmaspheric hiss, magnetosonic waves and VLF transmitters can cause the loss of high pitch angle electrons, relaxing the sharp “top–hat” shaped pitch angle distributions created by plasmaspheric hiss. Our simulation indicates the importance of balance between radial diffusion and loss through pitch angle scattering in forming the diffusive intrusion of energetic electrons across the slot region.

79 ASTRONOMY AND ASTROPHYSICS↗

DOE OSTI2013

Pore-Scale Simulation of Intragranular Diffusion: Effects of Incomplete Mixing on Macroscopic Manifestations

Diffusive mass transfer into and out of intragranular micropores ("intragranular diffusion") plays an important role in the large-scale transport of some groundwater contaminants. We are interested in understanding the combined effect of pore-scale advection and intragranular diffusion on solute transport at the effective porous medium scale. To study this problem, we have developed a three-dimensional pore-scale model of fluid flow and solute transport that incorporates diffusion into and out of intragranular pore spaces. Our model is based on the Smoothed Particle Hydrodynamics (SPH) simulation method, which represents fluid and solid phases by a mesh-free particle discretization. In the pore spaces, fluid flow is simulated by discretizing the Navier-Stokes equations using the SPH approach. Solute transport is represented by advection, diffusion within the fluid phase, and diffusion between the fluid and solid phases. Our model is implemented on large-scale parallel computing hardware, allowing us to simulate millions of computational particles and represent fully three-dimensional systems of pores and grains with arbitrarily complex physical geometry. We have used this model system to perform numerical experiments using various model porous media systems, which allows us to draw comparisons between macroscopic measures computed from the pore-scale simulations (such as breakthrough curves) and those predicted by macroscopic formulations that assume complete mixing over the representative volume. In this paper we present results of 3D simulations of pore-scale flow and transport, including cases with and without intragranular diffusion, in two model porous media, one with randomly-packed uniform spherical grains and a second with randomly-packed spheres drawn from a binary grain size distribution. Breakthrough curves were computed from the 3D simulations at various transport distances. Comparable breakthrough curves were computed using 1D macroscopic models with parameters determined independently to the degree possible. Based on comparisons of the pore-scale and macroscopic model results, we draw two primary conclusions. First, non-Fickian behavior is persistent and ubiquitous at the scales considered, and most cases are better represented by a multi-rate mass transfer model even when there is no distinct secondary porosity (i.e., no intragranular diffusion). This suggests that diffusive mass transfer processes between preferential flow paths and relatively immobile zones within the primary porosity may have significant impact on transport, particular in low-concentration tails. Second, the application of mass transfer rate parameters based on an assumption of well-mixed concentrations at the pore-scale tend to overestimate the amount of mass transfer that occurs in heterogeneous pore geometries in which preferential flow leads to incomplete pore-scale lateral mixing.

Environmental Molecular Sciences Laboratory↗

DOE OSTI2018

Understanding of Void Formation in Cu/Sn-Sn/Cu System During Transient Liquid Phase Bonding Process Through Diffusion Modeling

Transient Liquid Phase (TPL) bounding of Sn foil sandwiched between two Cu foils involves, in the temperature range above the melting point of Sn (232 °C) and below 350 °C, the formation and the growth of two intermetallic compounds (IMCs) Cu{sub 6}Sn{sub 5} and Cu{sub 3}Sn and mostly unintended micro-pores. The present study aims to analyze the mechanism of void development during the soldering process through an experimental and modeling approach of diffusion-controlled IMC transformation. This modeling couples the diffusion process and the interface motion with the volume shrinkage induced by the difference of partial molar volumes of atoms between each phase. We also consider two types of inter-diffusion transports: (i) inter-diffusion based on the exchange of Cu and Sn atoms and (ii) inter-diffusion of Sn atoms with vacancies allowing Kirkendall void formation. The simulations of IMC growth performed correspond to a sequence of planar phase layers, where the distinctive scallop morphology of the Cu{sub 6}Sn{sub 5} layer is described through an analytical function allowing to quantify the grain boundary diffusion pathway. We take into account of the volume diffusion mechanism for Cu{sub 3}Sn intermetallic. For Cu{sub 6}Sn{sub 5} intermetallic two mechanisms are considered, volume diffusion and grain boundary diffusion, limited by grain growth. The simulations of IMC growth kinetics, for different transport scenarios, are compared to the experimental evolving morphologies to determine the most likely mechanism of micro-void formation.

36 MATERIALS SCIENCE↗

DOE OSTI2017

Understanding of the Elemental Diffusion Behavior in Concentrated Solid Solution Alloys

As one of the core effects on the high-temperature structural stability, the so-called “sluggish diffusion effect” in high-entropy alloy (HEA) has attracted much attention. Experimental investigations on the diffusion kinetics have been carried out in a few HEA systems, such as Al-Co-Cr-Fe-Ni and Co-Cr-Fe-Mn-Ni. However, the mechanisms behind this effect remain unclear. To better understand the diffusion kinetics of the HEAs, a combined computational/experimental approach is employed in the current study. In the present work, a self-consistent atomic mobility database is developed for the face-centered cubic (fcc) phase of the Co-Cr-Fe-Mn-Ni quinary system. The simulated diffusion coefficients and concentration profiles using this database can well describe the experimental data both from this work and the literatures. The validated mobility database is then used to calculate the tracer diffusion coefficients of Ni in the subsystems of the Co-Cr-Fe-Mn-Ni system with equiatomic ratios. The comparisons of these calculated diffusion coefficients reveal that the diffusion of Ni is not inevitably more sluggish with increasing number of components in the subsystem even with homologous temperature. Taking advantage of computational thermodynamics, the diffusivities of alloying elements with composition and/or temperature are also calculated. Furthermore, these calculations provide us an overall picture of the diffusion kinetics within the Co-Cr-Fe-Mn-Ni system.

36 MATERIALS SCIENCE↗

DOE OSTI2018

A comprehensive first-principles study of solute elements in dilute Ni alloys: Diffusion coefficients and their implications to tailor creep rate

Diffusion regulates a vast number of materials properties and phenomena such as creep, the focus of the present work. However, a deep understanding of the effect of how each alloying element in a Ni-base superalloy affects properties such as diffusion and creep is far from complete. Here, in this study, we report temperature-dependent dilute solute diffusion coefficients and their implications to tailor the creep rate for 26 transition metal solute elements, X's, in fcc Ni using first-principles calculations. Calculations are performed using the five-frequency model for dilute solute diffusion and the nudged elastic band method within the local density approximation. Thermodynamic properties at finite temperatures for all configurations are calculated using the quasi-harmonic Debye model. In general, the fastest diffusing solute elements in Ni are found at the left side of the periodic table and the slowest diffusing solute elements are found in group VIIB. In particular, the present work indicates that the diffusivity of the dilute solute elements is correlated to the compressibility of each solute element on the respective Ni 31 X supercell, and not as strongly to the ionic radius of the solute elements, as previously suggested. Finally, results from the diffusivity study are combined with the previous results of elastic constants and stacking fault energies, and hence, a relative creep rate ratio for these 26 solute elements is modeled. It is shown that in most cases, slower diffusing solute elements provide the most creep resistance. This is true even at higher temperatures, due mainly to the solute's strong bonding with Ni atoms in the host lattice.

36 MATERIALS SCIENCE↗

DOE OSTI2015

Lateral diffusion contributes to FRET from lanthanide-tagged membrane proteins

Diffusion can enhance Förster resonance energy transfer (FRET) when donors or acceptors diffuse distances that are similar to the distances separating them during the donor's excited state lifetime. Lanthanide donors remain in the excited state for milliseconds, which makes them useful for time-resolved FRET applications but also allows time for diffusion to enhance energy transfer. Here we show that diffusion dramatically enhances FRET between membrane proteins labeled with lanthanide donors. This phenomenon complicates interpretation of experiments that use long-lived donors to infer association or proximity of mobile membrane proteins, but also offers a method of monitoring diffusion in membrane domains in real time in living cells. - Highlights: • Diffusion enhances TR-FRET from membrane proteins labeled with lanthanide donors. • Diffusion-dependent FRET can overshadow FRET due to oligomerization or clustering. • FRET studies using lanthanide-tagged membrane proteins should consider diffusion. • FRET from lanthanide donors can be used to monitor membrane protein diffusion.

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗

DOE OSTI2026

Development of physics-consistent conditional diffusion model to overcome data scarcity in critical heat flux

Deep generative modeling provides a powerful pathway to overcome data scarcity in energy-related applications where experimental data are often limited. By learning the underlying probability distribution of the training dataset, deep generative models, such as the diffusion model, can generate high-fidelity synthetic samples that statistically resemble the training data. Such synthetic data generation can significantly enrich the size and diversity of the available training data, and more importantly, improve the robustness of downstream machine learning models in predictive tasks. The objective of this paper is to investigate the effectiveness of diffusion models for overcoming data scarcity in nuclear energy applications. By leveraging a public dataset on critical heat flux which covers a wide range of commercial nuclear reactor operational conditions, we developed a diffusion model that can generate an arbitrary amount of synthetic samples. Since a vanilla diffusion model can only generate samples randomly, we also developed a conditional diffusion model capable of generating targeted critical heat flux data under user-specified thermal-hydraulic conditions. The performance of the diffusion model was evaluated based on its ability to capture empirical feature distributions and pair-wise correlations, as well as to maintain physical consistency. The results showed that both the diffusion model and conditional diffusion model can successfully generate realistic and physics-consistent critical heat flux data. Furthermore, uncertainty quantification results demonstrate that the conditional diffusion model is highly effective in augmenting critical heat flux data while maintaining acceptable levels of uncertainty.

22 GENERAL STUDIES OF NUCLEAR REACTORS↗

DOE OSTI2017

A flexible nonlinear diffusion acceleration method for the S N transport equations discretized with discontinuous finite elements

This paper presents a flexible nonlinear diffusion acceleration (NDA) method that discretizes both the S N transport equation and the diffusion equation using the discontinuous finite element method (DFEM). The method is flexible in that the diffusion equation can be discretized on a coarser mesh with the only restriction that it is nested within the transport mesh and the FEM shape function orders of the two equations can be different. The consistency of the transport and diffusion solutions at convergence is defined by using a projection operator mapping the transport into the diffusion FEM space. The diffusion weak form is based on the modified incomplete interior penalty (MIP) diffusion DFEM discretization that is extended by volumetric drift, interior face, and boundary closure terms. In contrast to commonly used coarse mesh finite difference (CMFD) methods, the presented NDA method uses a full FEM discretized diffusion equation for acceleration. Suitable projection and prolongation operators arise naturally from the FEM framework. Via Fourier analysis and numerical experiments for a one-group, fixed source problem the following properties of the NDA method are established for structured quadrilateral meshes: (1) the presented method is unconditionally stable and effective in the presence of mild material heterogeneities if the same mesh and identical shape functions either of the bilinear or biquadratic type are used, (2) the NDA method remains unconditionally stable in the presence of strong heterogeneities, (3) the NDA method with bilinear elements extends the range of effectiveness and stability by a factor of two when compared to CMFD if a coarser diffusion mesh is selected. In addition, the method is tested for solving the C5G7 multigroup, eigenvalue problem using coarse and fine mesh acceleration. Finally, while NDA does not offer an advantage over CMFD for fine mesh acceleration, it reduces the iteration count required for convergence by almost a factor of two in the case of coarse mesh acceleration.

73 NUCLEAR PHYSICS AND RADIATION PHYSICS↗

DOE OSTI2012

Diffusive parameters of tritiated water and uranium in chalk

The Cretaceous Chalk of North-western Europe exhibits a double porosity (matrix and fracture) providing pathways for both slow and rapid flow of water. The present study aims at understanding and predicting the contaminant transfer properties through a significant section of this formation, with a particular emphasis on diffusion. This requires to study the nature of porosity and to perform diffusion experiments in representative samples using uranium and tritiated water (HTO), respectively taken as a reactive tracer and an inert one. The diffusive parameters, i.e. the accessible porosity and the effective diffusion coefficient were determined. Additional information was obtained with mercury porosimetry, gravimetric water content, textural and mineralogical characterization. The diffusion tests performed with HTO appear to be the best method to measure the total accessible porosity in any type of porous media, especially those having large pore size distributions. Our study demonstrates that classical gravimetric water content measurements are not sensitive to the reduction in pore size as opposed to HTO diffusion tests because capillary water is not extracted by conventional gravimetric method but can still be probed by diffusion experiments. We found effective diffusion coefficients D{sub e}(U(VI)) near 4 x 10{sup -10} m{sup 2}s{sup -1}). The slower migration of U(VI) compared to HTO indicates sorption, with R{sub d}(U(VI)) from 100 to 360 mL g{sup -1}. These values are one order of magnitude larger than other determinations of the U(VI) sorption coefficient because only the matrix porosity is concerned here. The migration of U(VI) in chalk is only limited by sorption on ancillary Fe-Pb-bearing minerals. Transport of HTO and U(VI) is independent of the porosity distribution. Uranium diffusion in the chalk matrix porosity is fast enough to allow the total invasion of the pore space within characteristic time scales of the order of 1000 years. This results in a partitioning of uranium velocities in fracture flow and matrix flow proportionally to the respective fracture and matrix porosities. (authors)

12 MANAGEMENT OF RADIOACTIVE AND NON-RADIOACTIVE W↗

DOE OSTI2015

Observations of Ag diffusion in ion implanted SiC

The nature and magnitude of Ag diffusion in SiC has been a topic of interest in connection with the performance of tristructural isotropic (TRISO) coated particle fuel for high temperature gas-cooled nuclear reactors. Ion implantation diffusion couples have been revisited to continue developing a more complete understanding of Ag fission product diffusion in SiC. Ion implantation diffusion couples fabricated from single crystal 4H-SiC and polycrystalline 3C-SiC substrates and exposed to 1500–1625°C, were investigated in this study by transmission electron microscopy and secondary ion mass spectrometry (SIMS). The high dynamic range of SIMS allowed for multiple diffusion régimes to be investigated, including enhanced diffusion by implantation-induced defects and grain boundary (GB) diffusion in undamaged SiC. Lastly, estimated diffusion coefficients suggest GB diffusion in bulk SiC does not properly describe the release observed from TRISO fuel.

11 NUCLEAR FUEL CYCLE AND FUEL MATERIALS↗

DOE OSTI2022

Hydrogen effects on thermal diffusivity and electrical resistivity of zircaloy cladding

Thermal diffusivity measurements on Zirconium-based cladding materials have historically been a challenge due to the difficulty to measure on specimens with curved geometries, including nuclear grade Zircaloy cladding materials. Here, in this work, we first used laser flash analysis method and four-probe configuration method to measure the thermal diffusivity and electrical resistivity of Zircaloy tubes respectively, which show good agreement with Zircaloy plates in this work, as well as previously published data. The consistent results proved the applicability of the laser flash analysis setup and four-probe configuration method for investigating thermal diffusivity and electrical resistivity of Zircaloy tubes. We further investigated the hydrogen effect on thermal diffusivity and electrical resistivity of Zircaloy. Hydrogen plays significant roles in the thermal diffusivity of Zircaloy, which depends on the hydrogen concentration. For higher hydrogen contents (1130 and 1820 wppm in this work), where phase transformation (α-Zr + δ-hydride → α-Zr + β-Zr) occurs at 567 °C, thermal diffusivity decreases as a function of temperature at the α-Zr + δ-hydride phase regime, while increase at higher temperature at the α-Zr + β-Zr phase regime. For low hydrogen concentration, where hydride dissolved into α-Zr matrix phase at higher temperature, the thermal diffusivity is lower than non-hydrided Zircaloy-4 with similar temperature-dependent trends. Such observation demonstrates the hydrogen effects on reducing thermal diffusivity of α-Zr phase. Hydrogen increases the electrical resistivity of Zircaloy. Similar to thermal diffusivity results, the phase transformation causes a reversal of temperature-dependent trends in electrical resistivity results in Zircaloy-4 with higher hydrogen contents.

36 MATERIALS SCIENCE↗

DOE OSTI2024

Demystify radiation-enhanced hydrogen isotope diffusion in Fe-Ni-Cr austenitic stainless steels

Understanding and containing hydrogen isotope diffusion is crucial for many nuclear applications. In situ experiments have consistently shown that radiation significantly enhances isotope diffusion in austenitic stainless steels. Despite extensive research, the mechanism behind this phenomenon remains elusive, as most radiation-induced defects (e.g., vacancies, dislocations, and grain boundaries) typically trap hydrogen, thereby slowing diffusion. While grain boundaries may increase in-plane diffusivity and interstitials may enhance diffusion due to material swelling, these effects are relatively minor. Utilizing an Fe-Ni-Cr-H interatomic potential for stainless steels, we conducted extensive molecular dynamics simulations to investigate the origins of radiation-enhanced diffusion. Here, our findings reveal that when a system is resolidified, mimicking defects created by radiation displacements, the resulting structure contains a mixture of phases, boundaries, and dislocation networks. This defective structure significantly increases hydrogen diffusivity, enhancing it by approximately 1.7 times at 900 K. These results suggest that the complex defect structures formed during radiation displacements are the primary drivers of the observed diffusion enhancement, providing valuable insights into the mechanisms underlying radiation-enhanced diffusion in nuclear materials.

36 MATERIALS SCIENCE↗

DOE OSTI2023

Determination of Ce 3+ , Co 2+ , Mn 2+ and Fe 2+ diffusion coefficients in Nafion® membrane

Concentration gradient diffusion coefficients for Ce 3+ , Co 2+ , Mn 2+ and Fe 2+ cations are determined in Nafion®211 membranes over a wide range of environmental conditions. Measurements are made using finite-width cation-rich bands introduced to NR211 via a hot-pressing procedure. A robust method of accurate diffusion coefficient determination of the finite-width deposits is developed using a Fick's second law of diffusion solution for one-dimensional systems. The transition metal dications are found to have nearly identical NR211 diffusion coefficients under water saturated conditions over the 22–80 °C range. The powerful chemical mitigant, Ce 3+ , is about one-half as diffusive as the dications under identical conditions. Derived diffusion coefficients for Ce 3+ and Co 2+ are found to be independent of initial cation concentration over the range of 12.5–70 mol% exchange level. The diffusion behavior of Ce 3+ in 80 °C liquid water and saturated water vapor is identical. The diffusion coefficients of Ce 3+ are shown to have a strong dependence on membrane hydration level varying by a factor of more than 30 over the range of 95 to 40% RH. Finally, the implications of these new diffusion findings are applied to a discussion of potential guidelines for the development of highly durable fuel cell systems, which employ mobile metal cations as lifetime-extending redox stabilizers.

08 HYDROGEN↗

DOE OSTI2013

Diffusion model of the non-stoichiometric uranium dioxide

Uranium dioxide (UO{sub 2}), which is used in light water reactors, exhibits a large range of non-stoichiometry over a wide temperature scale up to 2000 K. Understanding diffusion behavior of uranium oxides under such conditions is essential to ensure safe reactor operation. The current understanding of diffusion properties is largely limited by the stoichiometric deviations inherent to the fuel. The present DICTRA-based model considers diffusion across non-stoichiometric ranges described by experimentally available data. A vacancy and interstitial model of diffusion is applied to the U–O system as a function of its defect structure derived from CALPHAD-type thermodynamic descriptions. Oxygen and uranium self and tracer diffusion coefficients are assessed for the construction of a mobility database. Chemical diffusion coefficients of oxygen are derived with respect to the Darken relation and migration energies of defects are evaluated as a function of stoichiometric deviation. - Graphical abstract: Complete description of Oxygen–Uranium diffusion as a function of composition at various temperatures according to the developed Dictra model. - Highlights: • Assessment of a uranium–oxygen diffusion model with Dictra. • Complete description of U–O diffusion over wide temperature and composition range. • Oxygen model includes terms for interstitial and vacancy migration. • Interaction terms between defects help describe non-stoichiometric domain of UO{sub 2±x}. • Uranium model is separated into mobility terms for the cationic species.

36 MATERIALS SCIENCE↗

DOE OSTI2020

Estimating diffusion coefficients of shale oil, gas, and condensate with nano-confinement effect

Molecular diffusion plays an important role in oil and gas migration in tight shale formations. However, there are insufficient reference data in the literature to specify the diffusion coefficients within porous media. This study aims at calculating diffusion coefficients of shale gas, shale condensate, and shale oil at reservoir conditions with CO 2 injection for EOR/EGR. The large nano-confinement effects including large gas-oil capillary pressure and critical property shifts could alter the phase behaviors. This paper estimates the diffusivities of shale fluids in nanometer-scale shale rock from two perspectives: 1) examining the shift of diffusivity caused by nanopore confinement effects from phase change (phase composition and fluid property) perspective, and 2) calculating the effective diffusion coefficient in porous media by incorporating rock intrinsic properties (porosity and tortuosity factor). The tortuosity is obtained by using tortuosity-porosity relations as well as the measured tortuosity of shale from 3D imaging techniques. The results indicated that nano-confinement effects could affect the diffusion coefficient through altering the phase properties, such as phase compositions and densities. Compared to bulk phase diffusivity, the effective diffusion coefficient in porous shale rock is reduced by 10 2 to 10 4 times as porosity decreases from 0.1 to 0.03.

04 OIL SHALES AND TAR SANDS↗

DOE OSTI2025

Vacancy-Dependent Diffusion Mechanism in Oxygen-Defective SrFeO 3 Perovskite Materials: First-Principles Density Functional Theory and Experimental Approach

Understanding oxygen diffusion at the atomic scale in SrFeO 3−δ perovskites is crucial for developing oxygen storage materials with optimal performance. Such materials are required to have high stability, corrosion resistance, and acceptable oxygen storage capacity at moderate operating temperatures and pressures. Here, in this study, we used first-principles density functional theory and thermogravimetric analysis to study the vacancy-dependent oxygen diffusion in oxygen-deficient SrFeO 3−δ (δ = 0, 0.065, 0.125, 0.25, 0.5) perovskites. The electronic structures, including the partial- and spin-resolved density of states, for different SrFeO 3−δ phases were calculated and compared with available experimental and theoretical results. By mapping the migration pathways, we investigated diffusion mechanisms and calculated the energy barriers for oxygen diffusion in cubic, orthorhombic, and brownmillerite phases of SrFeO 3−δ perovskites. Using the calculated energy barriers, we deduced the diffusion time scales and diffusion coefficients within SrFeO 3−δ . A diffusion coefficient on the order of 10 –8 m 2 /s was obtained for SrFeO 2.875 . We experimentally investigated the roles of temperature and oxygen partial pressures on the redox kinetics and deduced the kinetics rate and diffusion density, which agreed well with the calculated values for the density of diffusing oxygen vacancy in the lattice. Our results showed that the energy barrier tends to reduce at higher oxygen concentrations. Our results serve as an important guideline for designing oxygen storage materials with optimal redox kinetics.

chemical looping with oxygen uncoupling (CLOU)↗

DOE OSTI2014

A gedankenexperiment for anomalous diffusion in a charge-fluctuating dusty plasma

Brownian motion with Gaussian-distributed step-sizes is the prototype of diffusive processes with the typical scaling of the mean-square displacement linear with time. There are, however, processes scaling slower or faster in time due to differently (e.g., power-law) distributed step-sizes, commonly referred to as sub- and superdiffusion, respectively. We address the question whether there is actually a physical reason for a discrimination between normal and anomalous diffusion or whether such processes can be regarded as a special case of normal diffusion with a complicated space- and time-dependent diffusion coefficient. In order to get to the bottom of this question, we construct a numerical gedankenexperiment, which is designed to be as simple as possible and consists of dust particles embedded as test particles into a homogeneous magnetic field that randomly changes their charge. The only parameter governing the system is the ratio of the time-scales for gyration and for recharging. By performing full-orbit simulations of such particles, we are for the first time able to (i) describe a system exhibiting sub-, normal, or superdiffusion as an asymptotic behavior, i.e., not merely as an intermediate state during the evolution of the system. We (ii) observe superdiffusion for low values of the controlling parameter, normal diffusion over a wide plateau of intermediate values, and subdiffusion for high values, i.e., we found (iii) a simple system with one single and illustrative parameter controlling whether the system exhibits super-, normal, or subdiffusion. The crucial point is (iv) a competition between ballistic (particles uncharged, extreme superdiffusion) and confined (charged, extreme subdiffusion) motions. Our system is homogeneous in space and time, so that its (v) behavior cannot be described by normal diffusion with a special diffusion coefficient, and the competition is (vi) fundamentally different from a Gaussian random walk and may be regarded as one possible prototype of anomalous diffusion. We discuss briefly possible implications to space and astrophysical dusty plasma. In particular, we show that in a plasma with polydisperse dust particles, a superposition of the three regimes of the anomalous diffusion can simultaneously come into play.

71 CLASSICAL AND QUANTUM MECHANICS, GENERAL PHYSIC↗