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DOE OSTI2026

Model Parameter Development for Complex Materials: Species-Specific Diffusion Barriers in 316 Stainless Steel from Systematic DFT Calculations

Vacancy-mediated diffusion barriers in 316 stainless steel have been systematically calculated using density functional theory to provide essential parameters for mesoscale microstructure evolution models. A statistical sampling approach employing 210 nudged elastic band calculations across multiple special quasi-random structures captures the effects of local chemical environments in this concentrated alloy. The computational methodology addresses challenges specific to chemically disordered systems, including proper magnetic treatment throughout multi-step calculations and validation against experimental structural properties. The calculated activation barriers reveal clear species-dependent diffusion behavior with the hierarchy Ni >> Fe ˜ Cr >> Mo. Nickel exhibits the highest barriers (0.74–1.31 eV, mean 1.045 eV), confirming its role as the slowest-diffusing major component. Iron and chromium show similar moderate barriers averaging 0.587 eV and 0.522 eV, respectively. Remarkably, molybdenum demonstrates exceptionally low barriers (0.12–0.28 eV, mean 0.194 eV), suggesting much higher mobility than previously recognized and potentially significant implications for precipitation kinetics and microstructure evolution. The barrier ranges remain consistent across different 316 SS compositions, supporting parameter transferability for modeling applications. The overall mean barrier of 0.64 eV provides a practical approximation for phase field simulations, while species-specific values enable detailed treatments of diffusion-controlled processes. This systematic approach establishes a validated framework for generating diffusion parameters in other concentrated alloys where experimental data are limited, while providing the first systematic set of species-specific barriers for predictive modeling of 316 stainless steel microstructure evolution.

36 MATERIALS SCIENCE↗

DOE OSTI2020

Mesoscale simulations of High Burnup Fuel Fragmentation: Applying phase-field modeling to understand high burnup fuel fragmentation during loss of coolant accident conditions

During a loss-of-coolant accident (LOCA) in a nuclear power plant, a rapid increase in temperature is experienced in the fuel. In commercial light water reactors (LWRs), the high burnup structure (HBS) forms in regions of the UO 2 fuel where local burnup is high, characterized by smaller grain sizes and large, overpressurized bubbles. During a LOCA transient, fuel in the HBS region is susceptible to fine fragmentation, where the fuel breaks up into micron-size fragments (sometimes referred to as pulverization). To better understand the mechanisms behind this phenomenon, mesoscale computational modeling using the Idaho National Laboratory code Marmot has been employed to simulate the process of HBS formation and response to a LOCA transient. The process of complete and partial HBS formation was demonstrated in prototypical LWR conditions. The simulated HBS microstructures from these simulations were passed to a phase-field model of fracture. To provide a more direct comparison with experiments, a set of experiments conducted by Studsvik on fine fragmentation/pulverization during LOCA conditions was simulated using the BISON fuel performance code. The temperature profiles from the BISON simulations were passed to a phase-field model to determine the gas bubble pressure as a function of time. These pressure histories were used in a phase-field model of fracture to determine under what conditions and in which types of bubbles fine fragmentation was likely to occur.

11 NUCLEAR FUEL CYCLE AND FUEL MATERIALS↗

DOE OSTI2023

Assessing turbulence and mixing parameterizations in the gray-zone of multiscale simulations over mountainous terrain during the METEX21 field experiment

Multiscale numerical weather prediction models transition from mesoscale, where turbulence is fully parameterized, to microscale, where the majority of highly energetic scales of turbulence are resolved. The turbulence gray-zone is situated between these two regimes and multiscale models must downscale through these resolutions. Here, we compare three multiscale simulations which vary by the parameterization used for turbulence and mixing within the gray-zone. The three parameterizations analyzed are the Mellor-Yamada Nakanishi and Niino (MYNN) Level 2.5 planetary boundary layer scheme, the TKE-1.5 large eddy simulation (LES) closure scheme, and a recently developed three-dimensional planetary boundary layer scheme based on the Mellor-Yamada model. The simulation domain includes complex (i.e., mountainous) terrain in Nevada that was instrumented with meteorological towers, profiling and scanning lidars, a tethered balloon, and a surface flux tower. Simulations are compared to each other and to observations, with assessment of model skill at predicting wind speed, wind direction and TKE, and qualitative evaluations of transport and dispersion of smoke from controlled releases. This analysis demonstrates that microscale predictions of transport and dispersion can be significantly influenced by the choice of turbulence and mixing parameterization in the terra incognita , particularly over regions of complex terrain and with strong local forcing. This influence may not be apparent in the analysis of model skill, and motivates future field campaigns involving controlled tracer releases and corresponding modeling studies of the turbulence gray-zone.

54 ENVIRONMENTAL SCIENCES↗

DOE OSTI2022

Energy Research and Forecasting (ERF) v1

ERF is a next-generation regional atmospheric modeling code for simulation mesoscale atmospheric flows. Its capabilities include the ability to model advection, diffusion, turbulence, terrain and moisture physics.

Almgren, Ann↗

DOE OSTI2025

sup3ruhi (Super Resolution for Renewable Resource Data and Urban Heat Islands) [SWR-25-05]

Urban heat is a growing concern, particularly in dense metropolitan areas where high temperatures increase the risk of heat-related illness and drive energy expenses for cooling. Estimating the effects of urban heat remains a challenge due to limitations in describing the built environment, computational constraints, and the need for high-resolution data. This software presents open-source, computationally efficient machine learning methods that enhance the accuracy of urban temperature estimates compared to historical reanalysis data. Models trained using this software have been applied to urban microclimates in Los Angeles and Seattle showing greater accuracy and less bias when compared to low-resolution reanalysis datasets like ERA5 and even when compared to high-resolution mesoscale numerical weather models like WRF with an urban canopy model. Initial findings highlight how machine learning can support urban heat resilience planning by enabling improved assessments of local heat islands, mitigation strategies, and their energy implications. This software is an extension of (sup3r). This software supports the following publication: Buster, Grant, et al. Tackling Extreme Urban Heat: A Machine Learning Approach to Assess the Impacts of Climate Change and the Efficacy of Climate Adaptation Strategies in Urban Microclimates. arXiv:2411.05952, arXiv, 8 Nov. 2024. arXiv.org, https://doi.org/10.48550/arXiv.2411.05952. And has related public data records available at: Buster, Grant, Cox, Jordan, Benton, Brandon, and King, Ryan. Super-Resolution for Renewable Resource Data and Urban Heat Islands (Sup3rUHI). United States: N.p., 16 Oct, 2024. Web. https://data.openei.org/submissions/6220.

Buster, Grant [National Renewable Energy Laborator↗

DOE OSTI2020

Diagnosis of convective organization and cold pools using ARM datasets and evaluation of a unified convection parameterization (UNICON)

Tropical thunderstorms often cluster together. Studies have suggested that the degree to which the tropical thunderstorms are clustered impacts Earth's energy balance and water cycle, as well as extreme precipitation events. However, the processes controlling the spatial distribution of the thunderstorms are poorly understood and are not properly represented in most computer models for weather and climate prediction. Under the goals of better understanding how convection organizes at the mesoscale and advancing the representation of mesoscale convective organization in global climate models, we i) objectively quantified the degrees of convective organization and diagnosed cold pool processes using ARM field campaign observations, ii) examined the organization processes in storm-resolving model simulations, and iii) evaluated the impacts of mesoscale convective organization in global model simulations. The project yielded a firm reference against which the global model representation of mesoscale convective organization and cold pools can be evaluated against and shed new light into the role of parameterized convective organization in the global model simulation of the basic state and variability. Our results revealed two distinct phases of convective clustering during the two-day rain episodes (Cheng et al. 2018) and a new mechanism through which vertical wind shear in the low-troposphere can aid convective organization over tropical oceans (Cheng et al. 2020). It was demonstrated that the interactive representation of cold pools and mesoscale convective organization is key for global models to successfully simulate both the mean state and intraseasonal variability in the tropics (Ahn et al. 2019; 2020).

54 ENVIRONMENTAL SCIENCES↗

DOE OSTI2021

Considering computational speed vs. accuracy: Choosing appropriate mesoscale RVE boundary conditions

Modeling a material’s microstructure using continuum theories allows for inspection of the relationship between coarse scale and fine scale behaviors. Computational limits generally require selection of a sub-volume from a bulk sample in order to directly model the microstructure. Boundary conditions are applied to the sub-volume to mimic the excluded bulk material. Appropriate selection of boundary conditions helps effectively determine the appropriate spatial scale required of the sub-volume. Applicable boundary conditions include direct displacement, periodic, and uniform traction. While direct displacement and periodic boundary conditions are commonly used, uniform traction boundary conditions have seen limited use due to rigid body stability issues in simulations of compression or shear deformation. A new application of uniform traction boundary conditions was developed through linear constraint equations, similar to approaches employed by direct displacement and periodic boundary conditions, to quench rigid body motions with minimal interference of the relative deformation of the model. These boundary conditions were tested by compressing several synthetically generated periodic microstructures using the finite element method. Evaluating the effective stiffness along the compression axis, the direct displacement boundary condition produced the stiffest response, whereas the uniform traction boundary condition produced the most compliant. Periodic boundary conditions produced the same response for all volumes analyzed and both the direct displacement and uniform traction boundary conditions trended toward the periodic response as the domain volume increased. Computational performance was also evaluated for each boundary condition using implicit and explicit solvers. Direct displacement boundary conditions presented the lowest computational cost of all of the boundary conditions followed by periodic then uniform traction. The computational expense of periodic and uniform traction boundary conditions limited the viable spatial scale and mesh resolutions able to be simulated. Selection of appropriate boundary conditions for specific uses need to be a balance between allowable computational expense and accuracy of the method. Techniques for evaluating which boundary conditions to use are discussed.

42 ENGINEERING↗

DOE OSTI2026

High-Resolution Large-Eddy Simulations of Historical U.S. Gulf Coast Hurricanes

This dataset provides coupled mesoscale and microscale (large-eddy simulation; LES) atmospheric simulations of five historical U.S. Gulf Coast hurricanes. Meso-microscale coupled simulations of Hurricanes Harvey (2017), Nate (2017), Michael (2018), Laura (2020), and Delta (2020) were performed with the Weather Research and Forecasting (WRF) model v4.1.5. The mesoscale component captures the multi-day evolution of each storm's track, intensity, and large-scale structure across the Gulf of Mexico, while the LES component explicitly resolves the dominant turbulent eddies in the hurricane boundary layer at a horizontal grid spacing of 33.33 m. Together, these simulations characterize tropical cyclone wind fields across atmospheric scales ranging from ~100 km down to ~100 m, spanning storm intensities from Category 2 through Category 4 on the Saffir–Simpson scale. This dataset contains the Large-Eddy simulations. The data will be divided according to the storm intensity level at the simulation time. Category 2: Harvey, Nate Category 3: Michael, Delta Category 4: Michael, Laura

17 WIND ENERGY↗

DOE OSTI2026

High-Resolution Mesoscale Simulations of Historical U.S. Gulf Coast Hurricanes

17 WIND ENERGY↗

DOE OSTI2024

An Overview of Mesoscale Convective Systems: Global Climatology, Satellite Observations, and Modeling Strategies

Deep convection is responsible for redistributing water as well as energy and providing vital water resources for many regions of the world. Cumulonimbus clouds aggregation into a single storm system develop mesoscale convective systems (MCS). MCSs have precipitation covering a horizontal region on the scale of 100?km or more. After more than the last seven decades, MCS has been gradually received wide attention in the scientific community as an important component of the Earth's hydrologic cycle and energy balance. MCSs differ from ordinary deep convection because of the mesoscale circulations consisting of a layer of air overturning on a scale much larger than those created by individual convective updrafts or downdrafts. Moreover, a key feature that separates MCS from ordinary deep convection is the significant portion of stratiform precipitation that results in the production and detrainment of a large number of ice particles from their organized convective cores and continues the mesoscale ascent that supports ice growth and aggregation as the crystals fall. This significant stratiform precipitation gives rise to top-heavy latent heating profiles that have substantial impacts on the upper-level global circulations, especially for those MCS that have a larger portion of stratiform rainfall. Top-heavy latent heating profiles are more frequent over the ocean than over the land. These unique features of MCS suggest that they are important for the hydrologic cycle, general circulation, and radiative balance of the climate system. In this chapter, we focus on the recent advances in the climatological perspective of MCS as well as the research tools used to better understand MCS after the advent of the satellite era. We will discuss both tropical and midlatitude MCS, the influence of modes of tropical climate variability on MCS, and the new insight from satellite observations on MCS interaction with the land surface.

Chakraborty, Sudip↗

DOE OSTI2022

Chapter 9.12 - Weather, Climatic and Ecological Impacts of Onshore Wind Farms

Wind power is an environmentally sustainable technology that is likely to be part of the solution to the climate change, air pollution, and energy security problems. Despite many positive benefits, the rapid development of wind power has raised concerns about some potential adverse environmental impacts. While converting wind?s kinetic energy into electricity, wind turbines (WTs) modify properties of the atmospheric boundary layer (ABL) including the vertical profiles and surface-atmosphere exchanges of energy, momentum, mass, moisture, and trace gases. Given the current installed capacity and the projected installation worldwide, wind farms (WFs) are likely becoming a major driver of manmade land use change on Earth. Hence, understanding WT-atmosphere-surface interactions and assessing potential environmental impacts of WFs are of significant scientific, societal and economic importance. Here we review our progress in assessing potential impacts of onshore wind power on weather, climate and vegetation activity. A consensus is emerging based on observations and modeling studies that WFs cause a local to regional warming effect, particularly at nighttime, while the impacts on precipitation, wind patterns, crop yields and vegetation activity are uncertain. The warming effect results simply from vertical heat redistribution within the ABL due to turbine-enhanced vertical turbulent mixing in the wakes. At the global scale, with a substantial installation of WFs, mesoscale and climate models predicted large regional changes but small global impacts on temperature, while the impacts on precipitation, clouds, wind patterns and large-scale circulation have large uncertainties and are region specific and scale dependent. Despite increasing number of research efforts, our assessment of potential WF impacts is still very limited. Although the WF impacts are mostly local and limited to the near-surface ABL, this is the layer where we live and plants grow. Hence, more studies are needed to improve our understanding of WT-atmosphere-surface interactions and our capability to model and project the weather, climatic and ecological impacts of large WFs.

atmospheric boundary layer↗

DOE OSTI2023

Bridging adsorption behavior of confined CH 4 -CO 2 binary mixtures across scales

An accurate understanding of the competitive adsorption of CH 4 -CO 2 binary mixtures in nano-confined systems is critical for engineering CO 2 storage in shale gas reservoirs. Due to difficulties in making reliable experimental observations in nano-scale, atomistic simulations (ASs), such as the Grand Canonical Monte Carlo (GCMC) method, provide a viable approach to studying the adsorption behavior of confined fluids. ASs are, however, limited in the size of the compositional domain due to the high computational cost. This work proposes a framework that combines AS and the lattice Boltzmann (LB) method to bridge the physics of confined fluids across scales. The Peng–Robinson equation of state (PR-EoS) produces fugacity coefficients, which serve as input for conducting multi-component GCMC simulations. These GCMC simulations explore the competitive adsorption behavior of CH 4 -CO 2 in nano-slits at various composition, pressure, and channel-width conditions. Both components generate adsorption layers with high densities near the walls with CO 2 preferentially adsorbing compared to CH 4 on the organic walls of carbon sheets. At the mesoscale, a pseudopotential model represents the intermolecular forces in multi-component, multiple-relaxation-time LB simulations. The LB simulations are in good agreement with the GCMC results, allowing us to obtain values for tunable LB parameters. We then extend the use of LB to simulate adsorption behavior in complex networks with nano-sized channels. The phase behavior and fluid properties in the complex geometries of nano-channels differ from nano-slits and bulk systems. Furthermore, the bridging of physics from GCMC (microscale) to LB (mesoscale) via the macroscale PR-EoS connects the adsorption behavior of binary systems across scales.

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗

DOE OSTI2024

How Well Does the DOE Global Storm Resolving Model Simulate Clouds and Precipitation Over the Amazon?

This study assesses a 40-day 3.25-km global simulation of the Simple Cloud-Resolving E3SM Model (SCREAMv0) using high-resolution ground-based observations from the Atmospheric Radiation Measurement (ARM) Green Ocean Amazon (GoAmazon) field campaign. SCREAMv0 reasonably captures the diurnal timing of boundary layer clouds yet underestimates the boundary layer cloud fraction and mid-level congestus. SCREAMv0 well replicates the precipitation diurnal cycle, however it exhibits biases in the precipitation cluster size distribution compared to scanning radar observations. Specifically, SCREAMv0 overproduces clusters smaller than 128 km, and does not form enough large clusters. Such biases suggest an inhibition of convective upscale growth, preventing isolated deep convective clusters from evolving into larger mesoscale systems. This model bias is partially attributed to the misrepresentation of land-atmosphere coupling. This study highlights the potential use of high-resolution ground-based observations to diagnose convective processes in global storm resolving model simulations, identify key model deficiencies, and guide future process-oriented model sensitivity tests and detailed analyses.

54 ENVIRONMENTAL SCIENCES↗

DOE OSTI2023

Improving the representation of isopycnal mixing in E3SM (Final Report)

The DOE-supported Energy Exascale Earth System Model (E3SM) is a major attempt by the Department of Energy to develop a new Earth System Model using unstructured grids, which allow for the model to concentrate resolution where it is most needed and avoid numerical artifacts experienced by previous Earth System Models (ESMs) using regular grids in which the lateral resolution becomes extremely fine as the resolution shrinks at the poles. This effort required rewriting many of the algorithms previously developed for regular grids. One algorithm that was problematic in the first version of E3SM was the representation of mixing due to turbulent ocean eddies with scales smaller than the model grid. These mesoscale eddies are the primary way by which tracers are stirred along density surfaces in the ocean interior. In particular, the process of isopycnal mixing exchanges fresher, more oxygenated waters from polar regions with saltier, nutrient-rich and oxygen poor waters from tropical regions. Previous work in our group has shown that this mechanism is vitally important for bringing oxygen into poorly ventilated tropical regions (Gnanadesikan et al., 2012, 2013) and plays a significant role in determining the uptake of anthropogenic carbon dioxide (Gnanadesikan et al., 2015). However, in E3SMv1 this process was turned off, as turning it on caused the model to become unstable. Additionally, the rate of isopycnal mixing is directly proportional to a mixing coefficient $A_{Redi}$ whose value varies from less than 400 m 2 /s to 2000 m 2 /s across contemporary climate models. The main thrusts of this proposal therefore were to: 1.) Improve the numerics of isopycnal mixing in E3SM; 2.) Identify ways in which climate models are sensitive to the isopycnal mixing coefficient; and 3.) Develop better representations of the isopycnal mixing coefficient.

54 ENVIRONMENTAL SCIENCES↗

DOE OSTI2023

Multifunctional Chiral Chemically‐Powered Micropropellers for Cargo Transport and Manipulation

Practical applications of synthetic self-propelled nano and microparticles for microrobotics, targeted drug delivery, and manipulation at the nanoscale are rapidly expanding. However, fabrication limitations often hinder progress, resulting in relatively simple shapes and limited functionality. Here, taking advantage of 3D nanoscale printing, chiral micropropellers powered by the hydrogen peroxide reduction reaction are fabricated. Due to their chirality, the propellers exhibit multifunctional behavior controlled by an applied magnetic field: spinning in place (loitering), directed migration in the prescribed direction, capture, and transport of polymer cargo particles. Design parameters of the propellers are optimized by computation modeling based on mesoscale molecular dynamics. It is predicted by computer simulations, and confirmed experimentally, that clockwise rotating propellers attract each other and counterclockwise repel. These results shed light on how chirality and shape optimization enhance the functionality of synthetic autonomous micromachines.

36 MATERIALS SCIENCE↗

DOE OSTI2020

Can machine learning improve the model representation of turbulent kinetic energy dissipation rate in the boundary layer for complex terrain?

Current turbulence parameterizations in numerical weather prediction models at the mesoscale assume a local equilibrium between production and dissipation of turbulence. As this assumption does not hold at fine horizontal resolutions, improved ways to represent turbulent kinetic energy (TKE) dissipation rate (ϵ) are needed. Here, we use a 6-week data set of turbulence measurements from 184 sonic anemometers in complex terrain at the Perdigão field campaign to suggest improved representations of dissipation rate. First, we demonstrate that the widely used Mellor, Yamada, Nakanishi, and Niino (MYNN) parameterization of TKE dissipation rate leads to a large inaccuracy and bias in the representation of ϵ. Next, we assess the potential of machine-learning techniques to predict TKE dissipation rate from a set of atmospheric and terrain-related features. We train and test several machine-learning algorithms using the data at Perdigão, and we find that the models eliminate the bias MYNN currently shows in representing ϵ, while also reducing the average error by up to almost 40 %. Of all the variables included in the algorithms, TKE is the variable responsible for most of the variability of ϵ, and a strong positive correlation exists between the two. These results suggest further consideration of machine-learning techniques to enhance parameterizations of turbulence in numerical weather prediction models.

58 GEOSCIENCES↗

DOE OSTI2025

Influence of simple terrain on the spatial variability of a low-level jet and wind farm performance in the AWAKEN field campaign

In wind energy research, scientific challenges are often associated with complex terrain sites, where orography, vegetation, and buildings disrupt flow uniformity. However, even sites characterized as simple terrain can exhibit significant spatial variability in wind speed, particularly during stable boundary layers (SBLs) and low-level jets (LLJs). This study investigates these terrain interactions using both simulations and observations from the American WAKe ExperimeNt (AWAKEN). We employ a multiscale Weather Research and Forecasting (WRF) model simulation, integrating mesoscale forcing in the coarse domains and representing three rows of turbines from the King Plains wind farm as generalized actuator disks (GAD) in the large-eddy simulation (LES) domains. During a nocturnal LLJ event on 3 April 2023, the downstream, wake-affected turbine rows outperformed the upstream, unwaked row by 25 %–51 %. This counterintuitive result arises from terrain-induced streamwise variations in hub-height wind speed of approximately 4 m s −1 over 5 km – equivalent to ∼50 % of the upstream reference speed. This enhancement outweighs the wake-induced reduction in mean wind speed (∼12 %) and global blockage effects reported in the literature (∼1 %–3.4 %). The multiscale simulations capture the intra-farm spatial variability in power performance observed in SCADA data. Terrain-induced vertical displacement of the LLJ, coupled with large wind shear below the jet maximum, drives the substantial streamwise acceleration within the wind farm. These findings underscore the importance of accounting for spatial variability related to terrain, even in simple landscapes, particularly during LLJ conditions. Incorporating such effects into reduced-order modeling frameworks for wind farm design and control could significantly enhance their effectiveness.

17 WIND ENERGY↗

DOE OSTI2024

Formation of field-induced breakdown precursors on metallic electrode surfaces

Understanding the underlying factors responsible for higher-than-anticipated local field enhancements required to trigger vacuum breakdown on pristine metal surfaces is crucial for the development of devices capable of withstanding intense operational fields. In this study, we investigate the behavior of nominally flat copper electrode surfaces exposed to electric fields of hundreds of MV/m. Our novel approach considers curvature-driven diffusion processes to elucidate the formation of sharp breakdown precursors. To do so, we develop a mesoscale finite element model that accounts for driving forces arising from both electrostatic and surface-tension-induced contributions to the free energy. Our findings reveal a dual influence: surface tension tends to mitigate local curvature, while the electric field drives mass transport toward regions of high local field density. This phenomenon can trigger the growth of sharper protrusions, ultimately leading to a rapid enhancement of local fields and, consequently, to a runaway growth instability. We delineate supercritical and subcritical regimes across a range of initial surface roughness. Our numerical results are in qualitative agreement with experimentally reported data, indicating the potential practical relevance of field-driven diffusion in the formation of breakdown precursors.

71 CLASSICAL AND QUANTUM MECHANICS, GENERAL PHYSIC↗