An Atomic View of Cation Diffusion Pathways from Single;#8208;Crystal Topochemical Transformations
Abstract not provided
Handy, Joseph V.↗
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In Operando Analysis of Diffusion in Porous Metal‐Organic Framework Catalysts
Abstract The potential to exert atomistic control over the structure of site‐isolated catalyst sites, as well as the topology and chemical environment of interstitial pore spaces, has inspired efforts to apply porous metal‐organic frameworks (MOFs) as catalysts for fine chemical synthesis. In analogy to enzyme‐catalyzed reactions, MOF catalysts have been proposed as platforms in which substrate confinement could be used to achieve chemo‐ and stereoselectivities that are orthogonal to solution‐phase catalysts. In order to leverage the tunable pore topology of MOFs to impact catalyst selectivity, catalysis must proceed at interstitial catalyst sites, rather than at solvent‐exposed interfacial sites. This Minireview addresses challenges inherent to interstitial MOF catalysis by 1) describing the diffusional processes available to sorbates in porous materials, 2) discussing critical factors that impact the diffusion rate of substrates in porous materials, and 3) presenting in operando experimental strategies to assess the relative rates of substrate diffusion and catalyst turnover in MOF catalysis. It is anticipated that the continued development of in operando tools to evaluate substrate diffusion in porous catalysts will advance the application of these materials in fine chemical synthesis.
Gao, Wen‐Yang↗
Short Diffusion Time Diffusion-Weighted Imaging With Oscillating Gradient Preparation as an Early Magnetic Resonance Imaging Biomarker for Radiation Therapy Response Monitoring in Glioblastoma: A Preclinical Feasibility Study
To investigate a novel alternative diffusion-weighted imaging (DWI) approach using oscillating gradients preparation (OGSE) to obtain much shorter effective diffusion times (Δ{sub eff}) for tumor response monitoring by apparent diffusion coefficient (ADC) mapping in a glioblastoma mouse model.
62 RADIOLOGY AND NUCLEAR MEDICINE↗
Irradiation-enhanced diffusion and diffusion-limited creep in U 3 Si 2
U 3 Si 2 is an advanced fuel candidate due to its relatively high fissile density and attractive thermal properties. Compared to standard UO 2 fuel, there are significant data gaps for the thermophysical and thermomechanical properties of U 3 Si 2 . Point defect concentrations and mobilities under irradiation govern a number of important fuel performance properties, such as creep and fission gas release. In this work, we utilized density functional theory (DFT) data to inform a cluster dynamics framework to predict point defect concentrations in U 3 Si 2 under irradiation. Molecular dynamics (MD) simulations were used to examine the contribution of atomic mixing during ballistic cascades to diffusion, as well as the diffusivity of U and Si at grain boundaries. These atomic scale models for diffusivity were then used to inform a creep model based on bulk (Nabarro-Herring) and grain boundary (Coble) diffusional creep, and climb-limited dislocation creep. The model compares well against available experimental data and has been implemented in the BISON fuel performance code. Finally, a demonstration case using simple power profiles has been carried out, showing that negligible creep occurs due to the low temperatures experienced by U 3 Si 2 in-reactor, a consequence of its high thermal conductivity.
11 NUCLEAR FUEL CYCLE AND FUEL MATERIALS↗
Predicting the temperature dependence of self-diffusion behavior in Ni-Cr alloys via molecular dynamics
Not Available
Simonnin, Pauline (ORCID:0000000261977435)↗
Where Lower Calcite Abundance Creates More Alteration: Enhanced Rock Matrix Diffusivity Induced by Preferential Dissolution [Where Lower Calcite Abundance Creates More Alteration: Enhanced Rock Matrix Diffusivity Induced by Preferential Carbonate Dissolution]
Fractured rocks are essential for flow, solute transport and energy production in geosystems. Existing studies on mineral reactions in fractured rocks mostly consider single mineral systems where reactions occur at the fracture wall without changing rock matrix properties. This work presents multicomponent reactive transport numerical experiments in a fractured rock from the Brady’s field, a geothermal reservoir at a depth of 1,396 m in the Hot Springs Mountains, Nevada. Initial porosity, permeability, mineral composition (quartz, clay, and calcite), and fracture geometry are based on microscopy characterization and X-ray tomography. The model was calibrated using a CO 2 -saturated water flooding experiment. Three numerical experiments were carried out with the same initial physical properties however different calcite content. Although total dissolved masses are similar among the three cases, abundant calcite (50% (v/v), calcite50) leads to a localized, thick zone of large porosity increase while low calcite content (10% (v/v), calcite10) creates an extended and narrow zone of small porosity increase resulting in surprisingly larger change in effective transport property. After 300 days of dissolution, effective matrix diffusion coefficients increase by 9.9 and 19.6 times in calcite50 and calcite10, respectively, inducing corresponding 2.1 and 3.2 times rise in the slopes of power law tailing, a measure of transport properties. This counterintuitive results suggest that lower abundance of reactive minerals leads to greater alteration in the fractured media. Detailed analysis show that the effective rates of the fast-dissolving calcite are limited by diffusive transport in the altered matrix and the shape of the altered zone. In contrast, the while effective dissolution of slow-dissolving quartz depends on effective diffusion within the entire rock matrix. Calcite dissolution only occurs at the thin altered–unaltered matrix interface of tens of micrometers thickness occupying less than 1% of the total calcite content. In contrast, all quartz are effectively dissolving. Furthermore, this work highlights the importance of mineralogical complexity in determining mineral dissolution and rock matrix property evolution.
58 GEOSCIENCES↗
Maximal energy extraction under discrete diffusive exchange
Waves propagating through a bounded plasma can rearrange the densities of states in the six-dimensional velocity-configuration phase space. Depending on the rearrangement, the wave energy can either increase or decrease, with the difference taken up by the total plasma energy. In the case where the rearrangement is diffusive, only certain plasma states can be reached. It turns out that the set of reachable states through such diffusive rearrangements has been described in very different contexts. Building upon those descriptions, and making use of the fact that the plasma energy is a linear functional of the state densities, the maximal extractable energy under diffusive rearrangement can then be addressed through linear programming.
70 PLASMA PHYSICS AND FUSION TECHNOLOGY↗
Diffusion-controlled alloying of single-phase multi-principal transition metal carbides with high toughness and low thermal diffusivity
Multicomponent alloying has displayed extraordinary potential for producing exceptional structural and functional materials. Consequently, the synthesis of single-phase, multi-principal covalent compounds remains a challenge. Here, we present a diffusion-controlled alloying strategy for the realization of covalent multi-principal transition metal carbides (MPTMCs) with a single face-centered cubic phase. The increased interfacial diffusion promoted by the addition of a nonstoichiometric compound leads to rapid formation of the single phase at much lower sintering temperature. Direct atomic-level observations via scanning transmission electron microscopy demonstrate that MPTMCs are composed of a single phase with a random distribution of all cations, which holds the key to the unique combinations of improved fracture toughness, superior Vickers hardness, and extremely lower thermal diffusivity achieved in MPTMCs. Conclusively, the present discovery provides a promising approach toward the design and synthesis of next-generation high-performance materials.
36 MATERIALS SCIENCE↗
FY18Q4 Quarterly Report: Radiation Enhanced Diffusion of Ag, Ag-Pd, Eu, and Sr in Neutron Irradiated PyC/SiC Diffusion Couples
An improved understanding of the diffusion of select fission product systems in materials representative of tristructural-isotopic (TRISO) coated particle fuel are being sought to improve the safety and efficiency of high temperature gas-cooled reactors. Novel diffusion couple samples have been produced to explore diffusion under neutron irradiation and at temperatures representative of safety testing conditions. An update on the status of the neutron irradiation study and high temperature thermal testing is discussed which build upon prior reporting
11 NUCLEAR FUEL CYCLE AND FUEL MATERIALS↗
Diffusion in the system K2O-SrO-SiO2. II - Cation self-diffusion coefficients.
The self-diffusion coefficients were measured by introducing a slab of glass previously irradiated in a reactor between two slabs of unirradiated glass. By heating the specimens, etching them sequentially and determining the radioactivity, self-diffusion coefficients for K and Sr were measured. It is pointed out that the results obtained in the investigations appear to support the proposal that the network of the base glass predominantly controls the activation energy for the diffusion of ions.
Varshneya, A. K.↗
Effects of g-jitter and cross-diffusion on the onset of convection in doubly diffusive systems
The effects of a modulated gravity field in doubly diffusive layers with and without cross-diffusion are studied. Attention is focused on the determination of linear stability criteria for such systems. Floquet theory is used to establish the stability criteria by a systematic analysis of the topology of the neutral curves from which stability boundaries can be constructed. Convective stability boundaries for gravity-modulated doubly cross-diffusive systems are presented for the cases of dynamically free and rigid boundaries. Two physically different forms of layer stratification are considered: (1) imposed independent gradients of two components and (2) a solute gradient induced by a fixed temperature gradient.
Terrones, Guillermo↗
NASA/DoD aerospace knowledge diffusion research project. VIII - The role of the information intermediary in the diffusion of aerospace knowledge
The U.S. aerospace industry is experiencing profound changes created by a combination of domestic actions and circumstances such as airline deregulation. Other changes result from external trends such as emerging foreign competition. These circumstances intensify the need to understand the production, transfer, and utilization of knowledge as a precursor to the rapid diffusion of technology. This article presents a conceptual framework for understanding the diffusion of aerospace knowledge. The framework focuses on the information channels and members of the social system associated with the aerospace knowledge diffusion process, placing particular emphasis on aerospace librarians as information intermediaries.
Pinelli, Thomas E.↗
NASA/DoD Aerospace Knowledge Diffusion Research Project. Paper 30: The electronic transfer of information and aerospace knowledge diffusion
Increasing reliance on and investment in information technology and electronic networking systems presupposes that computing and information technology will play a major role in the diffusion of aerospace knowledge. Little is known, however, about actual information technology needs, uses, and problems within the aerospace knowledge diffusion process. The authors state that the potential contributions of information technology to increased productivity and competitiveness will be diminished unless empirically derived knowledge regarding the information-seeking behavior of the members of the social system - those who are producing, transferring, and using scientific and technical information - is incorporated into a new technology policy framework. Research into the use of information technology and electronic networks by U.S. aerospace engineers and scientists, collected as part of a research project designed to study aerospace knowledge diffusion, is presented in support of this assertion.
Pinelli, Thomas E.↗
Diffuse Gamma Rays Galactic and Extragalactic Diffuse Emission
Diffuse gamma rays consist of several components: truly diffuse emission from the interstellar medium, the extragalactic background, whose origin is not firmly established yet, and the contribution from unresolved and faint Galactic point sources. One approach to unravel these components is to study the diffuse emission from the interstellar medium, which traces the interactions of high energy particles with interstellar gas and radiation fields. Because of its origin such emission is potentially able to reveal much about the sources and propagation of cosmic rays. The extragalactic background, if reliably determined, can be used in cosmological and blazar studies. Studying the derived average spectrum of faint Galactic sources may be able to give a clue to the nature of the emitting objects.
Moskalenko, Igor V.↗
The diffuse interstellar bands: a tracer for organics in the diffuse interstellar medium?
The diffuse interstellar bands (DIBs) are absorption bands seen in the spectra of stars obscured by interstellar dust. DIBs are recognized as a tracer for free, organic molecules in the diffuse interstellar medium (ISM). The potential molecular carriers for the DIBs are discussed with an emphasis on neutral and ionized polycyclic aromatic hydrocarbons (PAHs) for which the most focused effort has been made to date. From the combined astronomical, laboratory and theoretical study, it is concluded that a distribution of free neutral and ionized complex organics (PAHs, fullerenes, unsaturated hydrocarbons) represents the most promising class of candidates to account for the DIBs. The case for aromatic hydrocarbons appears particularly strong. The implied widespread distribution of complex organics in the diffuse ISM bears profound implications for our understanding of the chemical complexity of the ISM, the evolution of prebiotic molecules and its impact on the origin and the evolution of life on early Earth through the exogenous delivery (cometary encounters and metoritic bombardments) of prebiotic organics.
Biogenesis↗
Mixed finite-element method for multi-term time-fractional diffusion and diffusion-wave equations
In this paper, numerical theory based on the mixed finite-element method and finite difference analog of the Caputo fractional derivative for multi-term time-fractional diffusion equations and diffusion-wave equations is analyzed. The unconditional stability and convergence results are proved for the two resulting fully discrete schemes. Finally, the obtained results are supported by numerical experiments carried out for some test problems.
97 MATHEMATICS AND COMPUTING↗
Interfacial diffusion aided deformation during nanoindentation
Nanoindentation is commonly used to quantify the mechanical response of material surfaces. Despite its widespread use, a detailed understanding of the deformation mechanisms responsible for plasticity during these experiments has remained elusive. Nanoindentation measurements often show stress values close to a material’s ideal strength which suggests that dislocation nucleation and subsequent dislocation activity dominates the deformation. However, low strain-rate exponents and small activation volumes have also been reported which indicates high temperature sensitivity of the deformation processes. Using an order parameter aided temperature accelerated sampling technique called adiabatic free energy dynamics [J. B. Abrams and M. E. Tuckerman, J. Phys. Chem. B, 112, 15742 (2008)], and molecular dynamics we have probed the diffusive mode of deformation during nanoindentation. Localized processes such as surface vacancy and ad-atom pair formation, vacancy diffusion are found to play an important role during indentation. Our analysis suggests a change in the dominant deformation mode from dislocation mediated plasticity to diffusional flow at high temperatures, slow indentation rates and small indenter tip radii.
75 CONDENSED MATTER PHYSICS, SUPERCONDUCTIVITY AND↗
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↗