Density Functional Theory Modeling of the Cation Diffusion in Bulk Zirconia and La1-xSrxMnO3 (x=0.0-0.25) for Solid Oxide Fuel Cells
Presented by NETL at Materials Science & Technology 2018, 10/14
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Presented by NETL at Materials Science & Technology 2018, 10/14
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Presented by NETL at TMS 2019 Conference, 03/19
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Solar Radiation Management (SRM) is emerging as a potential geoengineering strategy to address the anthropogenic impact on climate, but its effective implementation requires an iterative and large ensemble of highly accurate and efficient climate projections. Traditional climate projections rely on executing computationally demanding and time-consuming numerical climate models. Recent advances in machine learning (ML) aim to enhance these approaches by emulating traditional methods. In this work, we propose a novel framework for directly learning the relationship between solar radiation flux at the top of the atmosphere and the corresponding surface temperature response. To evaluate the feasibility of this direct ML-based projection, we developed a dataset using an intermediate complexity model, incorporating a comprehensive suite of different forcing patterns and evaluation metrics to rigorously assess the ML model’s performance. We introduce a Conditional Denoising Diffusion Probabilistic Model (cDDPM) for this task, which demonstrates encouraging skill in representing climate statistics under previously unseen forcing patterns. This approach provides a promising pathway for direct climate projections by accurately learning the forcing-response relationship, with a wide range of applications in impact mitigation, emissions policy design, and SRM strategies.
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.
A detailed abundance analysis of Cr, Fe, Mn, Ca, and Ti in the Ap star 53 Cam from IUE high-resolution spectra has been performed. It is found that UV lines give significantly lower abundance than visible lines for Cr and Fe. Theoretical spectra of Cr II line calculated with the stratified chromium abundance distributions predicted a priori by the diffusion-mass loss model match well both visible and UV lines. The spectral shape of the Ca II K line and its variation are well accounted for by the diffusion model with mass loss. A spectrum synthesis with a stratified abundance well reproduces the observations. These findings provide convincing evidence for stratification in the photosphere of 53 Cam.
A systematic underestimation of subtropical planetary boundary layer (PBL) stratocu-mulus clouds by the GEOS model has been significantly improved by a new Eddy-Diffusivity/Mass-Flux (EDMF) parameterization. The EDMF parameterization representsthe subgrid-scale transport in the dry and moist parts of the PBL in a unified mannerand it combines an adjusted eddy-diffusivity PBL scheme from GEOS with a stochasticmulti-plume mass-flux model. The new EDMF version of the GEOS model is first com-pared against the CONTROL version in a single-column model (SCM) framework for twobenchmark cases representing subtropical stratocumulus and shallow cumulus clouds, andvalidated against large eddy simulations. Global simulations are performed and comparedagainst observations and reanalysis data. The results show that the EDMF version of theGEOS model produces more realistic subtropical PBL clouds. Noteworthy, the EDMF im-provements first detected in the SCM framework translate into similar improvements of theglobal GEOS model.
NASA is currently working on developing its predictive modeling capabilities to support future missions that require long term storage of cryogenic propellants. Through the Evolvable Cryogenics project, Development and Validation of Analysis Tools (DVAT) task, both CFD and multi-node fluid modeling tools are being validated against to increase the following cryogenic fluid management technologies: Self-Pressurization, Pressure Control, Helium Pressurization, de-stratification, jet mixing, Tank and transfer line chill-down, tank filling and transfer. NASA is using previous and future micro-gravity experiments to validate both types of models. Recent activities include: Validation of the Tank Pressure Control Experiment (TPCE), Hydrogen and Helium pressurization, and Completion of the Zero Boil Off Tank (ZBOT) experiment on ISS. Future activities include validation of the ZBOT experiment with both CFD and multi-node analysis tools, validation of the Cryogenic Demonstration System of the Robotic Refueling Mission (RRM3).
Active fluids have applications in micromixing, but little is known about the mixing kinematics of systems with spatiotemporally-varying activity. To investigate, UV-activated caged ATP is used to activate controlled regions of microtubule-kinesin active fluid and the mixing process is observed with fluorescent tracers and molecular dyes. At low Péclet numbers (diffusive transport), the active-inactive interface progresses toward the inactive area in a diffusion-like manner that is described by a simple model combining diffusion with Michaelis-Menten kinetics. At high Péclet numbers (convective transport), the active-inactive interface progresses in a superdiffusion-like manner that is qualitatively captured by an active-fluid hydrodynamic model coupled to ATP transport. Results show that active fluid mixing involves complex coupling between distribution of active stress and active transport of ATP and reduces mixing time for suspended components with decreased impact of initial component distribution. This work will inform application of active fluids to promote micromixing in microfluidic devices.
The problems associated with mathematically modeling water-module interaction phenomena, including sorption and desorption, diffusion, and permeation are discussed. With reliable analytical models, an extensive materials data base, and solar radiation surface meteorological observations (SOLMET) weather data, predicting module lifetimes in realistic environments can become a practical reality. The status of the present techniques of simulating the various transport mechanisms was reported. The Dent model (a modified Brunauer-Emmet-Teller) approach represented polyvinyl butyral (PVB) sorption data. A 100-layer material model and Fick's diffusion model gave diffusivity values exhibiting adequate agreement with those measured for PVB. Diffusivity of PVB is concentration dependent, decreasing as the water content in PVB increases. The temperature dependence of diffusion in PVB is well modeled by the Arrhenius rate equation. Equilibrium conductivity and leakage current data are well represented by Hearle's model for bulk ionic conductivity. A nodal network analysis using the Systems Improved Numerical Differencing Analyzer (SINDA) Thermal Analyzer gave reasonable correlation with measurable data. It is concluded that realistic lifetime predictions seem to be feasible.
The effects of horizontal diffusion coefficients K(yy) and K(yz), computed directly from the residual circulation, on the N2O distribution in a photochemical model were investigated, using a modified version of the two-dimensional model of Guthrie et al. (1984). The residual circulation was computed using the NMC's temperature data and the heating rates reported by Rosenfield et al. (1987). As compared with the effect of the residual circulation alone, the use of horizontal diffusion coefficients produced substantial changes in the N2O distribution and increased the N2O's lifetime values by a few percent. It is suggested that trace gases, such as CH4, CFCl3, CF2Cl2, CH3Cl, and CCl4, which impact the NO(x), HO(x), and Cl(x) radical distributions and therefore ozone, will be influenced in a similar manner by the addition of more realistic diffusion fields.
A full Reynolds-stress closure that is capable of describing the flow all the way to the wall is formulated. The closure is based on the conventional high Reynolds number form of the redistribution model, the inclusion of molecular diffusion, and a modified dissipation model to account for viscous effects near a wall. Two dissipation models are investigated along with two gradient diffusion and two redistribution models. Their respective effects on the calculated flow properties are assessed by comparing them with the data of fully developed turbulent flows and a developing pipe flow with wall transpiration. The near-wall behavior is very well predicted; however, the wall correction to the redistribution modeling is found to have little effect on the calculated results. The overall behavior of the fully developed turbulent flows is best described by a nonisotropic gradient diffusion model, a return-to-isotropy redistribution model, and a dissipation model that accounts for viscous behavior near a wall. This same closure also gives the best prediction of the axial pressure drop behavior along a pipe with a uniform wall suction. Furthermore, the near-wall behavior of such a flow is very well predicted by this closure.
In this work, the diffusion process of sodium (Na) in molybdenum (Mo) thin films while it was deposited on soda lime glass (SLG) was studied. A small amount of oxygen was present in the chamber while the direct-current (DC) magnetron sputtering was used for the deposition. The substrate temperatures were varied to observe its effect. Such molybdenum films, with or without oxidations, are often used in thin film solar cells, either as back contact or as hole transport layers. Secondary ion mass spectrometry (SIMS) was used to quantify the concentration of the species. A grain diffusion mechanistic model incorporating the effect of grain and grain boundary geometrical shape and size was developed. The model was used to provide an in-depth theoretical analysis of the sodium diffusion in molybdenum thin films that lead to the measured SIMS data. It was observed that not only diffusion coefficients should be considered when analyzing diffusion processes in thin films but also the ratio of grain boundary size to grain size. Both depend on substrate temperature and directly affect the amount of diffused species in the film. The data were analyzed under the light of the film growth speed versus diffusion front speed, the effect of oxygen content, and the effect of substrate temperature on the overall diffusion process. The temperature inversely affects the ratio of grain boundary size and grain size and directly affects the diffusion coefficient, which leads to a preferable temperature at which the highest amount of alkali can be found in the film.
Here, we use the recently developed macroscopic forcing method to compute the scale-dependent eddy diffusivity characterizing ensemble-averaged scalar and momentum transport in incompressible homogeneous isotropic turbulence. For scales larger than the energy containing eddies, eddy diffusivity is found to be constant and consistent with the Boussinesq approximation. However, for small scales eddy diffusivity is found to vanish inversely proportional to the wave number. Behavior at all scales is reasonably captured by a nonlocal eddy diffusivity operator modeled as D/$\sqrt{I - l^2∇^2}$, where D is the eddy diffusivity in the Boussinesq limit, and l is a constant on the order of the large-eddy length. These results present a direct measurement of eddy diffusivity in turbulence with implications in turbulence modeling.
Efforts to include more detailed representations of biogeochemical processes in basin-scale water quality simulation tools face the challenge of how to tractably represent mass exchange between the flowing channels of streams and rivers and biogeochemical hotspots in the hyporheic zones. Multiscale models that use relatively coarse representations of the channel network with subgrid models for mass exchange and reactions in the hyporheic zone have started to emerge to address that challenge. Two such multiscale models are considered here, one based on a stochastic Lagrangian travel time representation of advective pumping and one on multirate diffusive exchange. The two models are formally equivalent to well-established integrodifferential representations for transport of non-reacting tracers in steady stream flow, which have been very successful in reproducing stream tracer tests. Despite that equivalence, the two models are based on very different model structures and produce significantly different results in reactive transport. In a simple denitrification example, denitrification is two to three times greater for the advection-based model because the multirate diffusive model has direct connections between the stream channel and transient storage zones and an assumption of mixing in the transient storage zones that prevent oxygen levels from dropping to the point where denitrification can progress uninhibited. By contrast, the advection-based model produces distinct redox zonation, allowing for denitrification to proceed uninhibited on part of the hyporheic flowpaths. These results demonstrate that conservative tracer tests alone are inadequate for constraining representation of mass transfer in models for reactive transport in streams and rivers.
Detailed models of diffused halos of various sizes are considered. In such models, the scale perpendicular to the plane has a strong effect in determining the distribution of cosmic rays. Radial distributions were calculated for cylindrical coordinate models. The implied gamma-ray longitude distributions were then calculated and compared with the SAS-2 data. Assuming the sources to be supernova remnants or pulsars, only cosmic-ray nucleon halo models with an upper limit scale height of about 3 kpc provide a good fit to the gamma ray data. Consideration of the gamma-ray latitude data gives a half thickness of 2 + or - 2 kpc for the cosmic ray electron halo.