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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 271 records · Page 15
All sourcesNASA NTRSDOE OSTI
DOE OSTI2024

Mesoscale Convective Systems Represented in High Resolution E3SMv2 and Impact of New Cloud and Convection Parameterizations

Mesoscale convective systems (MCSs) play an important role in modulating the global hydrological cycle, general circulation, and radiative energy budget. In this study, we evaluate MCS simulations in the second version of U.S. Department of Energy (DOE) Energy Exascale Earth System Model (E3SMv2). E3SMv2 atmosphere model (EAMv2) is run at the uniform 0.25? horizontal resolution. We track MCSs consistently in the model and observations using the PyFLEXTRKR algorithm, which defines MCS based on both cloud-top brightness temperature (Tb) and surface precipitation. Results from using Tb only to define MCS, commonly used in previous studies, are also discussed. Furthermore, sensitivity experiments are performed to examine the impact of new cloud and convection parameterizations developed for EAMv3 on simulated MCSs. Our results show that EAMv2 simulated MCS precipitation is largely underestimated in the tropics and contiguous United States. This is mainly attributed to the underestimated precipitation intensity in EAMv2. In contrast, the simulated MCS frequency becomes more comparable to observations if MCSs are defined only based on cloud-top Tb. The Tb-based MCS tracking method, however, includes many cloud systems with very weak precipitation which conflicts with the MCS definition. This result illustrates the importance of accounting for precipitation in evaluating simulated MCSs. We also find that the new physics parameterizations help increase the relative contribution of convective precipitation to total precipitation in the tropics, but the simulated MCS properties are generally not improved. This suggests that simulating MCSs will remain a challenge for the next version of E3SM.

Zhang, Meng↗
DOE OSTI2020

Modeling Arctic boundary layer cloud streets at grey-zone resolutions

To better understand how model resolution affects the formation of Arctic boundary layer clouds, we investigated the influence of grid spacing on simulating cloud streets that occurred near Utqiagvik (formerly Barrow), Alaska on 2 May 2013 and were observed by the Moderate Resolution Imaging Spectroradiometer (MODIS). The Weather Research and Forecasting model was used to simulate the clouds using nested domains with increasingly fine resolution ranging from a horizontal grid spacing of 27 km in the boundary-layer-parameterized mesoscale domain to a grid spacing of 0.111 km in the large-eddy-permitting domain. We investigated the model-simulated mesoscale environment, horizontal and vertical cloud structures, boundary layer stability, and cloud properties, all of which were subsequently used to interpret the observed roll-cloud case. Increasing model resolution led to a transition from a more buoyant boundary layer to a more shear-driven turbulent boundary layer. The clouds were stratiform-like in the mesoscale domain, but as the model resolution increased, roll-like structures, aligned along the wind field, appeared with ever smaller wavelengths. A stronger vertical water vapor gradient occurred above the cloud layers with decreasing grid spacing. With fixed model grid spacing at 0.333 km, changing the model configuration from a boundary layer parameterization to a large-eddy-permitting scheme produced a more shear-driven and less unstable environment, a stronger vertical water vapor gradient below the cloud layers, and the wavelengths of the rolls decreased slightly. In this study, only the large-eddy-permitting simulation with gird spacing of 0.111 km was sufficient to model the observed roll clouds.

Lai, Hui-Wen↗
DOE OSTI2020

Stress effects on the energy barrier and mechanisms of cross-slip in FCC nickel

The energy barrier for homogeneous cross-slip of a screw dislocation in face-centered cubic (FCC) nickel is calculated using atomistic simulations as a function of the Escaig stress on the glide plane, the Escaig stress on the cross-slip plane, and the Schmid stress on the cross-slip plane. Two cross-slip mechanisms, Friedel-Escaig (FE) and Fleischer, are examined and their energy barriers are calculated for a large number of stress combinations. For each mechanism, the energy barrier as a function of three stress components can be reduced into a one-dimensional function of an effective stress. The stress domains in which FE and Fleischer mechanisms operate respectively are determined. Additionally, the FE mechanism dominates when the Escaig stress on the glide plane (in the direction that reduces the stacking fault width) is the largest stress component. Increasing the Schmid stress and Escaig stress (in the direction that expands the stacking fault width) on the cross slip plane promotes the Fleischer mechanism. The cross slip energy barrier functions obtained here can be used as input functions for computing cross slip rates in mesoscale dislocation dynamics simulations.

36 MATERIALS SCIENCE↗
DOE OSTI2022

A mass conservative, well balanced, tangency preserving and energy decaying method for the shallow water equations on a sphere

Here a fully discrete surface finite element method is proposed for solving the viscous shallow water equations in a bounded Lipschitz domain on the sphere based on a general triangular mesh. The method consists of a modified Crank–Nicolson method in time and a Galerkin surface finite element method in space for the fluid thickness H and the fluid velocity u. A finite element space tangential to the sphere at all finite element nodes is proposed to approximate the fluid velocity u. The proposed method has second-order accuracy in time and first-order accuracy in space, and preserves mass conservation, well balancedness, tangency of velocity to the sphere, and energy decay. Numerical experiments are presented to illustrate the accuracy of the proposed method and the preservation of the physical properties, including mass conservation, well balancedness, and energy decay. A numerical simulation of ocean mesoscale activity on a circular basin with a continental shelf is provided.

97 MATHEMATICS AND COMPUTING↗
DOE OSTI2022

Threat by marine heatwaves to adaptive large marine ecosystems in an eddy-resolving model

Marine heatwaves (MHWs), episodic periods of abnormally high sea surface temperature, severely affect marine ecosystems. Large marine ecosystems (LMEs) cover ~22% of the global ocean but account for 95% of global fisheries catches. Yet how climate change affects MHWs over LMEs remains unknown because such LMEs are confined to the coast where low-resolution climate models are known to have biases. Here, using a high-resolution Earth system model and applying a ‘future threshold’ that considers MHWs as anomalous warming above the long-term mean warming of sea surface temperatures, we find that future intensity and annual days of MHWs over the majority of the LMEs remain higher than in the present-day climate. Better resolution of ocean mesoscale eddies enables simulation of more realistic MHWs than low-resolution models. These increases in MHWs under global warming pose a serious threat to LMEs, even if resident organisms could adapt fully to the long-term mean warming.

54 ENVIRONMENTAL SCIENCES↗
DOE OSTI2025

Cross slip of extended dislocations in face-centered cubic metals through phase-field modeling

Cross slip is a dislocation mechanism that significantly impacts the mechanical behavior of engineering alloys. Here, in this work, we advance a 3D phase-field dislocation dynamics (PFDD) mesoscale technique to simulate cross slip across a broad range of face-centered cubic (FCC) metals. The formulation incorporates elastic anisotropy, an FCC numerical grid, and a high-fidelity representation of the entire γ -surface from density functional theory for eight FCC metals and no adjustable parameters or rules. The relaxed core structures under zero stress for all metals are predicted to extend in plane. The analytical model for stacking fault width agrees well with the PFDD result under the assumption of elastic isotropy but overestimates it under elastic anisotropy, when the degree of anisotropy is large. The dynamic simulations are designed to elucidate the material parameters that influence the propensity for cross slip. Whether cross slip occurs under a non-Schmid stress or to bypass a hard obstacle, the critical stress to cross slip scales strongly with the anisotropic energy coefficient for a screw dislocation.

36 MATERIALS SCIENCE↗
DOE OSTI2021

Core energies of dislocations in bcc metals

Accurate methods and an efficient workflow for computing and documenting dislocation core energies are developed and applied to 1 2 ( 111 ) and ( 100 ) dislocations in five body-centered cubic (bcc) metals W, Ta, V, Mo, and α -Fe represented by 13 model interatomic potentials. For each dislocation type, dislocation core energies are extracted for a large number of dislocation characters thoroughly sampling the entire 2-space of crystallographic line orientations of the bcc lattice. Of particular interest, core energies of the 1 2 ( 111 ) { 110 } dislocations are found to be distinctly asymmetric with respect to the sign of the character angle, whereas core energies of ( 100 ) { 110 } junction dislocations exhibit marked cusps for line orientations vicinal to the closed-packed ( 111 ) directions. Overall, our findings furnish substantial insights for developing accurate models of dislocation core energies employed in mesoscale dislocation dynamics simulations of crystal plasticity.

36 MATERIALS SCIENCE↗
DOE OSTI2025

Multiscale Modeling Framework for Lithium Nucleation in 3D Porous Carbon Anodes

Porous carbon scaffolds offer a promising route for mitigating non-uniform lithium (Li) plating to enhance the safety and longevity of Li metal batteries. However, the influence of microstructural morphology on Li nucleation is not well understood. Here, we present a multiscale modeling framework to investigate how the porous microstructure of carbon materials affects Li nucleation behavior. Ab initio molecular dynamics simulations quantify the nucleation energy barriers of Li on graphene as a function of Li content, surface curvature, and applied potential, providing key parameters for a classical nucleation theory (CNT) model. From macroscale half-cell simulations, we obtained Li concentration and electrical potential profiles to define boundary conditions for mesoscopic simulations. At the mesoscale, three distinct synthetic 3D microstructures with different porosities and characteristic feature sizes are generated to resolve local distributions of Li flux, current density, and mechanical stress. These outputs are integrated into the CNT model to map spatial variation in nucleation rates. Our findings reveal trade-offs between suppressing nucleation rates and achieving spatial uniformity, offering design guidelines for optimizing porous carbon anodes to balance nucleation control and mechanical integrity.

Materials science↗
DOE OSTI2020

Effect of Heterogeneities on the Reaction-zone of a Propagating Detonation Wave

Reactive burn models for propagating detonation waves in an explosive are based on the ZND (Zel'dovich-Von Neumann-Doring) theory. A key property of the ZND theory, which leads to self-sustaining detonation waves, is a sonic point relative to the front in the reaction zone. Moreover, burn models assume the explosive is a homogeneous material. This assumption is used for plastic-bonded explosives, even though they are heterogeneous materials. The heterogeneities are accounted for only with an empirical burn rate. Furthermore, the reaction-zone width can be less than the length scale of heterogeneities. This raises the question of the effect of heterogeneities on the reaction zone. In particular, whether the reaction zone can be steady and have a well defined sonic point. To examine this question we focus on PBX 9501 since there is data on the grain-binder heterogeneities and on the reaction-zone velocity time history of a steady planar detonation wave. Using pseudo-mesoscale 1-D simulations, we examine the effect of a detonation wave transversing explosive and binder segments of random length. The simulations show that the reaction zone is quasi-steady with only short wavelength small amplitude variations in the detonation wave pressure and speed. The main effect of the heterogeneities is to introduce noise in the pressure and velocity fields that propagates into the Taylor wave behind the detonation. This is consistent with the scatter in the reaction-zone measurements for PBX 9501.

42 ENGINEERING↗
DOE OSTI2023

Multi-scale fission product release model with comparison to AGR data

TRistructural ISOtropic (TRISO) particle fuel is central to several advanced, high-temperature reactor designs. Each particle consists of a fuel kernel encapsulated by three layers of carbon and ceramics that prevent the release of fission products and ensure physical integrity. Despite outstanding retention properties, fission product release has been observed from intact particles. To better understand and quantify fission product release from TRISO particles, a multiscale, mechanistic model of fission product transport is being developed by the Nuclear Energy Advanced Modeling and Simulation (NEAMS) program. Previous work focused on silver (Ag) transport and improved Ag release predictions. The work described in this report builds on this experience to better understand cesium (Cs) transport in silicon carbide (SiC), the main barrier to the release of fission products. Atomistic simulations provide bulk and grain boundary (GB) Cs diffusivities in SiC, which are used by phase field simulations in the mesoscale code Marmot to determine the temperature, microstructure, and irradiation-dependent Cs diffusivity at the mesoscale in SiC. This approach attributes the different temperature regimes experimentally observed for Cs diffusivities in SiC to a transition from bulk-dominated diffusivity at high temperatures to a GB-dominated regime at low temperatures, providing new insight. The multiscale, mechanistic effective diffusivity is then implemented in the fuel performance code BISON and further validated by comparing Cs release predictions from Advanced Gas Reactor (AGR)-1 and AGR-2 post-irradiation measurements. The new model improves BISON’s predictability. This document also reports improvements made on Ag transport modeling by accounting for different GB types having different diffusivities. Moreover, this report details preliminary efforts to model palladium (Pd) attack of the SiC at the mesoscale using a phase field approach. Pd attack and its impact on accelerated Ag transport remains a misunderstood phenomenon, and we use the model to demonstrate that the formation of lamellae that has been observed in experiments can be explained by the reaction of Pd with SiC to form alternating layers of graphite and Pd 2 Si. This effort aims to improve our understanding of the reaction and eventually provide a model for BISON to account for Pd penetration and its effects on fission product release.

11 NUCLEAR FUEL CYCLE AND FUEL MATERIALS↗
NASA NTRS1986

Short-term numerical precipitation forecasts initialized using a diagnosed divergent-wind component

Use of the diagnosed-divergence initialization procedure of Tarbell et al. (1979) to predict the hourly rainfall data used in short-term precipitation forecasts is examined experimentally. Data simulations using a mesoscale model and balanced and internally consistent data were conducted; the physical and numerical characteristics of the mesoscale model are described. The real experiment used rainfall data from April 25-26, 1979 to investigate the capabilities of the initialization procedure to improve short-term precipitation forecasts. The derivation of the diagnosed-divergent wind using a mesoscale omega equation which includes the effects of latent heating is discussed. The diagnosed-divergence initialization forecasts are compared to nondivergence or observed-divergence initializations. It is observed that the diagnosed-divergence initializations provide better rainfall data than the other initializations.

Salmon, Ellen M.↗
NASA NTRS1988

Color graphics workstations used for simultaneous display of satellite and model data sets

Model-measurement display methods for studying actual or synthetic satellite measurements of cloudiness are developed. Visualization and animation techniques are employed to analyze the data. Two types of animation sequences, one based on Insat IR geosynchronous satellite imagery combined with upper level velocity potentials calculations and isoline depictions of the high amplitude centers of low frequency cloudiness activity, and the other combines a mesoscale cloud model simulation of a severe hail storm and synthetic microwave radiation signatures, are described.

Cooper, Harry J.↗
NASA NTRS1993

Martian mesoscale circulations induced by variations in surface optical and thermal characteristics: A numerical study

According to Mariner 9 and Viking observations the surface albedo and the thermal inertia of Mars' surface vary substantially, and fairly large gradients also occur. The Syrtis Major region is bounded in the west by high-albedo cratered terrain and in the east by Isidis Planitia, a high-albedo plateau. Sinus Meridiani, centered at 0 degrees W 5 degrees S, is almost surrounded by higher albedo regions with sharp boundaries, and Acidalia Planitia, between 10 and 50 degrees W and north of 35 degrees N, has sharp albedo boundaries to the east and west. Observational and modeling studies, e.g., on Australian dry salt lake coasts, have shown that discontinuities and gradients in surface properties can induce mesoscale circulations. We have used a version of the DMUH mesoscale model to simulate atmospheric circulations induced by variations in the reflectivity and in the thermal inertia of the martian surface.

Siili, Tero↗
NASA NTRS2001

Microphysics, Radiation and Surface Processes in the Goddard Cumulus Ensemble (GCE) Model

The response of cloud systems to their environment is an important link in a chain of processes responsible for monsoons, frontal depression, El Nino Southern Oscillation (ENSO) episodes and other climate variations (e.g., 30-60 day intra-seasonal oscillations). Numerical models of cloud properties provide essential insights into the interactions of clouds with each other, with their surroundings, and with land and ocean surfaces. Significant advances are currently being made in the modeling of rainfall and rain-related cloud processes, ranging in scales from the very small up to the simulation of an extensive population of raining cumulus clouds in a tropical- or midlatitude-storm environment. The Goddard Cumulus Ensemble (GCE) model is a multi-dimensional nonhydrostatic dynamic/microphysical cloud resolving model. It has been used to simulate many different mesoscale convective systems that occurred in various geographic locations. In this paper, recent GCE model improvements (microphysics, radiation and surface processes) will be described as well as their impact on the development of precipitation events from various geographic locations. The performance of these new physical processes will be examined by comparing the model results with observations. In addition, the explicit interactive processes between cloud, radiation and surface processes will be discussed.

Tao, Wei-Kuo↗
NASA NTRS2005

Lunar and Planetary Science XXXVI, Part 14

Contents include the following: Destruction of Presolar Silicates by Aqueous Alteration Observed in Murchison CM2 Chondrite. Generation of Chondrule Forming Shock Waves in Solar Nebula by X-Ray Flares. TEM and NanoSIMS Study of Hydrated/Anhydrous Phase Mixed IDPs: Cometary or Asteroidal Origin? Inflight Calibration of Asteroid Multiband Imaging Camera Onboard Hayabusa: Preliminary Results. Corundum and Corundum-Hibonite Grains Discovered by Cathodoluminescence in the Matrix of Acfer 094 Meteorite. Spatial Extent of a Deep Moonquake Nest A Preliminary Report of Reexamination. Modal Abundances of Carbon in Ureilites: Implications for the Petrogenesis of Ureilites. Trapped Noble Gas Components and Exposure History of the Enstatite Chondrite ALH84206. Deep-seated Crustal Material in Dhofar Lunar Meteorites: Evidence from Pyroxene Chemistry. Numerical Investigations of Kuiper Belt Binaries. Dust Devils on Mars: Effects of Surface Roughness on Particle Threshold. Hecates Tholus, Mars: Nighttime Aeolian Activity Suggested by Thermal Images and Mesoscale Atmospheric Model Simulations. Are the Apollo 14 High-Al Basalts Really Impact Melts? Garnet in the Lunar Mantle: Further Evidence from Volcanic Glass Beads. The Earth/Mars Dichotomy in Mg/Si and Al/Si Ratios: Is It Real? Dissecting the Polar Asymmetry in the Non-Condensable Gas Enhancement on Mars: A Numerical Modeling Study. Cassini VIMS Preliminary Exploration of Titan s Surface Hemispheric Albedo Dichotomy. An Improved Instrument for Investigating Planetary Regolith Microstructure. Isotopic Composition of Oxygen in Lunar Zircons Preliminary Design of Visualization Tool for Hayabusa Operation. Size and Shape Distributions of Chondrules and Metal Grains Revealed by X-Ray Computed Tomography Data. Properties of Permanently Shadowed Regolith. Landslides in Interior Layered Deposits, Valles Marineris, Mars: Effects of Water and Ground Shaking on Slope Stability. Mars: Recent and Episodic Volcanic, Hydrothermal, and Glacial Activity Revealed by Mars Express High Resolution Stereo Camera (HRSC). The Cratering Record of the Saturnian Satellites Phoebe, Tethys, Dione and Iapetus in Comparison: First Results from Analysis of the Cassini ISS Imaging Data. Joint Crossover Solutions of Altimetry and Image Data on 433 Eros. The Martian Soil as a Geochemical Sink for.

Source record↗
NASA NTRS2011

Diagnosing the Sensitivity of Local Land-Atmosphere Coupling via the Soil Moisture-Boundary Layer Interaction

The inherent coupled nature of earth s energy and water cycles places significant importance on the proper representation and diagnosis of land atmosphere (LA) interactions in hydrometeorological prediction models. However, the precise nature of the soil moisture precipitation relationship at the local scale is largely determined by a series of nonlinear processes and feedbacks that are difficult to quantify. To quantify the strength of the local LA coupling (LoCo), this process chain must be considered both in full and as individual components through their relationships and sensitivities. To address this, recent modeling and diagnostic studies have been extended to 1) quantify the processes governing LoCo utilizing the thermodynamic properties of mixing diagrams, and 2) diagnose the sensitivity of coupled systems, including clouds and moist processes, to perturbations in soil moisture. This work employs NASA s Land Information System (LIS) coupled to the Weather Research and Forecasting (WRF) mesoscale model and simulations performed over the U.S. Southern Great Plains. The behavior of different planetary boundary layers (PBL) and land surface scheme couplings in LIS WRF are examined in the context of the evolution of thermodynamic quantities that link the surface soil moisture condition to the PBL regime, clouds, and precipitation. Specifically, the tendency toward saturation in the PBL is quantified by the lifting condensation level (LCL) deficit and addressed as a function of time and space. The sensitivity of the LCL deficit to the soil moisture condition is indicative of the strength of LoCo, where both positive and negative feedbacks can be identified. Overall, this methodology can be applied to any model or observations and is a crucial step toward improved evaluation and quantification of LoCo within models, particularly given the advent of next-generation satellite measurements of PBL and land surface properties along with advances in data assimilation schemes.

Santanello, Joseph A., Jr.↗
DOE OSTI2024

Development of a Model for Irradiation-Induced Grain Growth in UO2 thin films

In this work, we develop a model of irradiation-induced grain growth in UO2 using the MARMOT mesoscale nuclear materials simulation tool. We couple the existing thermally activated grain growth model with a heat conduction model that includes random heat sources representing thermal spikes. We compare the results with the irradiation data on UO2 thin films.

11 NUCLEAR FUEL CYCLE AND FUEL MATERIALS↗
DOE OSTI2025

Mesoscale Modeling for Restructuring and Fragmentation in High Burnup UO 2

This report summarizes the mesoscale modeling conducted in fiscal year 2025 under the Nuclear Energy Advanced Modeling and Simulation (NEAMS) program, focusing on the microstructural evolution and restructuring in high burnup UO 2 nuclear fuel and its impact on fuel fragmentation. We developed a pioneering phase-field model to simulate restructuring behavior across different regions of high burnup fuel, including the dark zone and rim region. A grand-potential-based phase-field model is employed to concurrently evaluate subgrain formation and the growth of fission gas bubbles within the fuel. An energy-based subgrain formation criterion was introduced to simulate the restructuring process. The effects of temperature and burnup rate were studied to capture how each of these parameters influences the characteristics of the restructured fuel. Subgrain formation was observed to initiate around existing fission gas bubbles and proceed toward triple junctions, grain boundaries, and grain interiors. Under a given subgrain formation rate, the rate of restructuring increases with rising fuel temperature. The restructuring occurs faster with higher burnup rate. A restructuring bias was observed within the microstructure, due to the variation in defect accumulation when comparing different grains. Microstructures corresponding to the dark zone and rim region can be obtained by parameterizing the model with the appropriate defect production rate, as determined based on the burnup rate and temperature. The predicted microstructures are consistent with experimental observations of the restructured regions. Based on the mesoscale simulations, a mechanistic model for restructuring and grain size evolution was implemented in BISON. Thus, this work provides a first-of-its-kind restructuring model for different regions of high-burnup fuel to BISON. It was shown that the model predicts appropriate grain size evolution along fuel radius as those observed in experiments. This model enables BISON to predict the effect of restructuring on the fission gas release. Finally, the phase-field fracture simulation with dark zone specific microstructures were presented to provide the fragmentation criteria for the dark zone. This work introduces a first-of-its-kind restructuring model for high burnup fuel, significantly enhancing BISON's predictive capabilities.

11 NUCLEAR FUEL CYCLE AND FUEL MATERIALS↗