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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 199 records · Page 11
All sourcesNASA NTRSDOE OSTI
DOE OSTI2022

The DOE E3SM v1.2 Cryosphere Configuration: Description and Simulated Antarctic Ice‐Shelf Basal Melting

Abstract The processes responsible for freshwater flux from the Antarctic Ice Sheet (AIS), ice‐shelf basal melting and iceberg calving, are generally poorly represented in current Earth System Models (ESMs). Here we document the cryosphere configuration of the U.S. Department of Energy's Energy Exascale Earth System Model (E3SM) v1.2. This includes simulating Antarctic ice‐shelf basal melting, which has been implemented through simulating the ocean circulation within static Antarctic ice‐shelf cavities, allowing for the ability to calculate ice‐shelf basal melt rates from the associated heat and freshwater fluxes. In addition, we added the capability to prescribe forcing from iceberg melt, allowing for realistic representation of the other dominant mass loss process from the AIS. In standard resolution simulations (using a noneddying ocean) under preindustrial climate forcing, we find high sensitivity of modeled ocean/ice shelf interactions to the ocean state, which can result in a transition to a high basal melt regime under the Filchner‐Ronne Ice Shelf (FRIS), presenting a significant challenge to representing the ocean/ice shelf system in a coupled ESM. We show that inclusion of a spatially dependent parameterization of eddy‐induced transport reduces biases in water mass properties on the Antarctic continental shelf. With these improvements, E3SM produces realistic ice‐shelf basal melt rates across the continent that are generally within the range inferred from observations. The accurate representation of ice‐shelf basal melting within a coupled ESM is an important step toward reducing uncertainties in projections of the Antarctic response to climate change and Antarctica's contribution to global sea‐level rise.

54 ENVIRONMENTAL SCIENCES↗
DOE OSTI2023

Roadmap on electronic structure codes in the exascale era

Electronic structure calculations have been instrumental in providing many important insights into a range of physical and chemical properties of various molecular and solid-state systems. Their importance to various fields, including materials science, chemical sciences, computational chemistry and device physics, is underscored by the large fraction of available public supercomputing resources devoted to these calculations. As we enter the exascale era, exciting new opportunities to increase simulation numbers, sizes, and accuracies present themselves. In order to realize these promises, the community of electronic structure software developers will however first have to tackle a number of challenges pertaining to the efficient use of new architectures that will rely heavily on massive parallelism and hardware accelerators. This roadmap provides a broad overview of the state-of-the-art in electronic structure calculations and of the various new directions being pursued by the community. It covers 14 electronic structure codes, presenting their current status, their development priorities over the next five years, and their plans towards tackling the challenges and leveraging the opportunities presented by the advent of exascale computing.

36 MATERIALS SCIENCE↗
DOE OSTI2024

Atmospheric-river-induced precipitation in California as simulated by the regionally refined Simple Convective Resolving E3SM Atmosphere Model (SCREAM) Version 0

Abstract. Using the regionally refined mesh (RRM) configuration of the US Department of Energy's Simple Cloud-Resolving Energy Exascale Earth System Model (E3SM) Atmosphere Model (SCREAM), we simulate and evaluate four meteorologically distinct atmospheric river events over California. We test five different RRM configurations, each differing in terms of the areal extent of the refined mesh and the resolution (ranging from 800 m to 3.25 km). We find that SCREAM RRM generally has a good representation of the AR-generated precipitation in CA, even for the control simulation which has a very small 3 km refined patch, and is able to capture the fine-scale regional distributions that are controlled largely by the fine-scale topography of the state. It is found that SCREAM generally has a wet bias over topography, most prominently over the Sierra Nevada mountain range, with a corresponding dry bias on the lee side. We find that refining the resolution beyond 3 km (specifically 1.6 km and 800 m) has virtually no benefit towards reducing systematic precipitation biases but that improvements can be found when increasing the areal extent of the upstream refined mesh. However, these improvements are relatively modest and only realized if the size of the refined mesh is expanded to the scale where employing RRM no longer achieves the substantial cost benefit it was intended for.

54 ENVIRONMENTAL SCIENCES↗
DOE OSTI2022

An Assessment of Nonhydrostatic and Hydrostatic Dynamical Cores at Seasonal Time Scales in the Energy Exascale Earth System Model (E3SM)

Abstract In global atmospheric modeling, the differences between nonhydrostatic (NH) and hydrostatic (H) dynamical cores are negligible in dry simulations when grid spacing is larger than 10 km. However, recent studies suggest that those differences can be significant at far coarser resolution when moisture is included. To better understand how NH and H differences manifest in global fields, we perform and analyze an ensemble of 28 and 13 km seasonal simulations with the NH and H dynamical cores in the Energy Exascale Earth System Model global atmosphere model, where the differences between H and NH configurations are minimized. A set of idealized rising bubble experiments is also conducted to further investigate the differences. Although NH and H differences are not significant in global statistics and zonal averages, significant differences in precipitation amount and patterns are observed in parts of the tropics. The most prominent differences emerge near India and the Western Pacific in the boreal summer, and the central‐southern Indian Ocean and Pacific in the boreal winter. Tropical differences influence surrounding regions through modification of the regional circulation and can propagate to the extratropics, leading to significant temperature and geopotential differences over the middle to high latitudes. While the dry bubble experiments show negligible deviation between H and NH dynamics until grid spacing is below 6.25 km, precipitation amount and vertical velocity are different in the moist case even at 25 km resolution.

58 GEOSCIENCES↗
DOE OSTI2025

Evaluating Mean State Cloud Properties in the Simple Cloud‐Resolving E3SM Atmosphere Model (SCREAM)

Accurately simulating clouds remains a key challenge in global climate models, primarily because cloud formation involves sub-grid processes that are parameterized and crudely represented in models. This study examines the performance of DOE's Simple Cloud-Resolving Energy Exascale Earth System (E3SM) Atmosphere Model (SCREAM) in simulating cloud properties and their spatio-temporal distribution by comparing against satellite observations. Two horizontal resolutions of SCREAM (3 and 12 km) are examined, and both depict a realistic spatial structure of mean-state cloud cover but underestimate its global mean magnitude. SCREAM 3 km reasonably reproduces the distribution of mean-state cloud properties across various cloud optical thickness and cloud-top pressure regimes, with performance comparable to CMIP5 and CMIP6 ensemble and marginally outperforming SCREAM 12 km. Still, SCREAM 3 km tends to underpredict low clouds and optically thin clouds, highlighting the need for continued improvement in representing unresolved processes. This study provides a basis for confidence in the representation of clouds in SCREAM, as simulating mean-state clouds is a necessary prerequisite for trusting its cloud responses to changes in aerosols and greenhouse gases.

Geosciences↗
DOE OSTI2026

MFC 5.0: An exascale many-physics flow solver

Many problems of interest in engineering, medicine, and the fundamental sciences rely on high-fidelity flow simulation, making performant computational fluid dynamics solvers a mainstay of the open-source software community. Previous work MFC 3.0 was made a published, documented, and open-source solver via Bryngelson et al. Comp. Phys. Comm. (2021) with numerous physical features, numerical methods, and scalable infrastructure. MFC 5.0 is a significant update to MFC 3.0, featuring a broad set of well-established and novel physical models and numerical methods, as well as the introduction of GPU and APU (or superchip) acceleration. Here, we exhibit state-of-the-art performance and ideal scaling on the first two exascale supercomputers, OLCF Frontier and LLNL El Capitan. Combined with MFC’s single-accelerator performance, MFC achieves exascale computation in practice, and achieved the largest-to-date public CFD simulation at 200 trillion grid points as a 2025 ACM Gordon Bell Prize finalist. New physical features include the immersed boundary method, N-fluid phase change, Euler–Euler and Euler–Lagrange sub-grid bubble models, fluid-structure interaction, hypo- and hyper-elastic materials, chemically reacting flow, two-material surface tension, magnetohydrodynamics (MHD), and more. Numerical techniques now represent the current state-of-the-art, including general relaxation characteristic boundary conditions, WENO variants, Strang splitting for stiff sub-grid flow features, and low Mach number treatments. Weak scaling to tens of thousands of GPUs on OLCF Summit and Frontier and LLNL El Capitan achieves efficiencies within 5% of ideal to over 90% of their respective system sizes. Strong scaling results for a 16-times increase in device count show parallel efficiencies over 90% on OLCF Frontier. MFC’s software stack has undergone further improvements, including continuous integration, which ensures code resilience and correctness through over 300 regression tests; metaprogramming, which reduces code length while maintaining performance portability; and code generation for computing chemical reactions

Computational fluid dynamics↗
DOE OSTI2021

Turbulence theories and statistical closure approaches

When discussing research in physics and in science more generally, it is common to ascribe equal importance to the three components of the scientific trinity: theoretical, experimental, and computational studies. This review will explore the future of modern turbulence theory by tracing its history, which began in earnest with Kolmogorov’s 1941 analysis of turbulence cascade and inertial range [A.N. Kolmogorov, Dokl. Akad. Nauk SSSR, 30, 299, (1941); 32, 19, (1941)]. The 80th Anniversary of Kolmogorov’s landmark study is a welcome opportunity to survey the achievements and evaluate the future of the theoretical approach of turbulence research. Over the years, turbulence theories have been critically important in laying the foundation of our understanding of the nature of turbulent flows. In particular, the Direct Interaction Approximation (DIA) [R.H. Kraichnan, J. Fluid Mech., 5, 497 (1959)] and its subsequent development, known as the statistical closure approach, can be identified as perhaps the most profound single advancement. The remarkable success of the statistical closure has furnished a platform to study such essential concepts as the energy transfer process and interacting scales, and the roles of the straining and sweeping motions. More recently, the quasi-Lagrangian formulation of V. L’vov & I. Procaccia and Kraichnan’s solvable passive scalar model provided powerful ways to explore another fundamental aspect of turbulent flows, the phenomena of intermittency, and the associated anomalous scaling exponents. In the meantime, the theory of fluid equilibria has been developed to describe the large-scale structures that can emerge from turbulent cascades of two-dimensional and geophysical flows at a later time. And yet, despite all these successes, analytical treatments suffer from mathematical complexities. As a result, the utility of theoretical approaches has been limited to relatively idealized flows. On the other hand, in recent decades, computational abilities and experimental facilities have reached an unprecedented scale. Looking beyond the horizon, the imminent deployment of exascale supercomputers will generate complete datasets of the entire flow field of key benchmark flows, allowing researchers to extract additional measurements concerning fully developed, complex turbulent flow fields far beyond those available from the statistical closure theories. Some other developments that could potentially influence the future course of turbulence theories include the advancement of machine learning, artificial intelligence, and data science; likely disruptions arising from the advent of quantum computation; and the increasingly prominent role of turbulence research in providing more accurate climate scientific data. Finally, turbulence theorists can leverage these developments by asking the right questions and developing advanced, sophisticated frameworks that will be able to predict and correlate vast amounts of data from the other two components of the trinity.

71 CLASSICAL AND QUANTUM MECHANICS, GENERAL PHYSIC↗
DOE OSTI2023

The 1996 Mid-Atlantic Winter Flood: Exploring Climate Risk through a Storyline Approach

Abstract This article explores the application of thermodynamic perturbations to a historical midlatitude, wintertime, rain-on-snow flood event to evaluate how similar events may evolve under different climate forcings. In particular, we generate a hindcast of the 1996 Mid-Atlantic flood using an ensemble of 14-km variable-resolution simulations completed with the U.S. Department of Energy’s global Energy Exascale Earth System Model (E3SM). We show that the event is skillfully reproduced over the Susquehanna River Basin (SRB) by E3SM when benchmarked against in situ observational data and high-resolution reanalyses. In addition, we perform five counterfactual experiments to simulate the flood under preindustrial conditions and four different levels of warming as projected by the Community Earth System Model Large Ensemble. We find a nonlinear response in simulated surface runoff and streamflow as a function of atmospheric warming. This is attributed to changing contributions of liquid water input from a shallower initial snowpack (decreased snowmelt), increased surface temperatures and rainfall rates, and increased soil water storage. Flooding associated with this event peaks from around +1 to +2 K of global average surface warming and decreases with additional warming beyond this. There are noticeable timing shifts in peak runoff and streamflow associated with changes in the flashiness of the event. This work highlights the utility of using storyline approaches for communicating climate risk and demonstrates the potential nonlinearities associated with hydrologic extremes in areas that experience ephemeral snowpack, such as the SRB.

Meteorology & Atmospheric Sciences↗
DOE OSTI2021

Disentangling the Effects of Vapor Pressure Deficit and Soil Water Availability on Canopy Conductance in a Seasonal Tropical Forest During the 2015 El Niño Drought

In land models used in Earth system models, vegetation water stress is heuristically related to soil water matric potential, and root water uptake in soil layers is simply proportional to root density to meet the transpiration demand. The efficiency of roots utilizing deeper soil water under water stress cannot be well represented, but it is of critical importance for transpiration regulation and carbon flux. To improve modeling of tropical forest response to drought, a plant hydrodynamic scheme (HYDRO), adapted from a trait-based model in the Functionally Assembled Terrestrial Ecosystem Simulator (FATES), has been implemented in the Energy Exascale Earth System Model (E3SM) Land Model (ELM) to represent the hydraulic dynamics and root water uptake strategy. The adapted model conforms to the big-leaf photosynthesis model in ELM. Vegetation water stress in the model is a function of prognostic leaf water potential and is used to regulate stomatal conductance. Point simulations were performed at two tropical forest sites in the Amazon and Panama. Model sensitivity to the numerical solver, plant hydraulic traits, soil properties, and atmospheric forcing has been evaluated. Our results showed that, even though water stress factors calculated at our study sites using HYDRO are comparable to that simulated by the heuristic water stress model, soil moisture prediction is improved with soil water redistributions through roots. Simulated results using HYDRO is not as sensitive to plant hydraulic traits measured for different tree species as to the soil properties and atmospheric forcing. Simplified numerical solver may cause inaccuracy as to where roots uptake water. This study suggests that plant hydrodynamic representation is critical for improved simulations of soil moisture under water stresses.

54 ENVIRONMENTAL SCIENCES↗
DOE OSTI2021

Ocean Surface Flux Algorithm Effects on Earth System Model Energy and Water Cycles

Earth system models parameterize ocean surface fluxes of heat, moisture, and momentum with empirical bulk flux algorithms, which introduce biases and uncertainties into simulations. We investigate the atmosphere and ocean model sensitivity to algorithm choice in the Energy Exascale Earth System Model (E3SM). Flux differences between algorithms are larger in atmosphere simulations (where wind speeds can vary) than ocean simulations (where wind speeds are fixed by forcing data). Surface flux changes lead to global scale changes in the energy and water cycles, notably including ocean heat uptake and global mean precipitation rates. Compared to the control algorithm, both COARE and University of Arizona (UA) algorithms reduce global mean precipitation and top of atmosphere radiative biases. Further, UA may slightly reduce biases in ocean meridional heat transport. We speculate that changes seen here, especially in the ocean, could be even larger in coupled simulations.

54 ENVIRONMENTAL SCIENCES↗
DOE OSTI2025

Testing NeuralGCM's capability to simulate future heatwaves based on the 2021 Pacific Northwest heatwave event

AI-based weather and climate models are emerging as accurate and computationally efficient tools. Beyond weather forecasting, they also show promise to accelerate storyline analyses. We evaluate NeuralGCM’s ability to simulate an extreme heatwave against the Energy Exascale Earth System Model (E3SM), a physics-based climate model. NeuralGCM accurately replicates the targeted event, and generates stable and realistic mid-century projections. However, due to the absence of land feedbacks, NeuralGCM underestimates the projected warming amplitude compared to physics-based model references.

54 ENVIRONMENTAL SCIENCES↗
DOE OSTI2026

pyRMG: A framework for high-throughput, large-cell DFT calculations on supercomputers

Exascale computing delivers the raw power to simulate ever larger and more chemically realistic systems, but realizing this potential requires codes that can efficiently use thousands of processors. Our real-space multigrid (RMG) density functional theory (DFT) code’s grid-decomposition approach scales nearly linearly with the number of graphics processing units (GPUs), even for simulations exceeding thousands of atoms. This scalability makes RMG a compelling tool for high-throughput DFT studies of materials that would otherwise be bottlenecked in other codes (for example, by global fast Fourier transforms in plane-wave DFT). However, the limited workflow infrastructure for RMG has thus far constrained its adoption to a small user community. In this work, we present pyRMG, a Python package designed to streamline the setup and execution of RMG DFT calculations. Built on the pymatgen and ASE (Atomic Simulation Environment) computational materials science Python packages, pyRMG automates input generation and convergence checking, and it integrates with modern job schedulers (e.g., Flux) on leadership-class platforms such as Frontier and Perlmutter. Here, we demonstrate pyRMG for a high-throughput study of strain effects in 2D 2L-Bi 2 Se 3 /2L-NbSe 2 heterostructures, which offers chemical insights into this system and shows that RMG-based workflows can converge with limited user intervention.

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗
DOE OSTI2026

Gridded Vegetation and Land Unit Datasets over North America (1km x 1km) for E3SM Land Model, Version 2

Gridded 1 km land-surface-property dataset for Energy Exascale Earth System Model Land Model (ELM) simulations over North America. Thirty-metre NALCMS land cover is aggregated to the Daymet grid; vegetation classes are cross-walked to ELM plant functional types using mean-temperature-of-the-coldest-month (MTCO) rules. NetCDF includes PFT and land-unit fractions, counts, and MTCO.

54 ENVIRONMENTAL SCIENCES↗
DOE OSTI2021

Multisensor Agile Adaptive Sampling of Convective Storms Driven by Real-time Analytics

Convective storms vertically transport water vapor and condensate from Earth’s surface to the upper troposphere. Life on Earth is fundamentally linked to this transport which determines the hydrological cycle, and the intensity of severe weather responsible for the destruction of life and property. Despite advances in high-resolution modeling and better observational capabilities, the scientific community continues to be confronted with knowledge gaps about convective storms that limit our predictive capabilities. The ongoing developments in the high-resolution Energy Exascale Earth System Model (E3SM), large eddy simulations, and AI-based analytics to evaluate uncertainties are expected to provide a comprehensive framework for new scientific discovery. The model-experiment (MODEX) approach suggests that the aforementioned advancements in model development and AI-based inference techniques should be complemented by similar advancements in the experimental (observational) side so that the former does not outstrip the ability of the latter to provide meaningful constraints. What are the recent advancements in observations that will provide the necessary leap forward in improving our predictive capabilities? To address this question, we propose a new experimental paradigm called Multisensor Agile Adaptive Sampling (MAAS) that capitalizes on advancements in communications (5G), computational resources (edge/fog computing), sensor capabilities, and machine learning (ML) and AI techniques (Kollias et al., 2020). The MAAS framework allows for the collection of higher spatiotemporal resolution and quality observations of convective storms than is traditionally possible. The MAAS framework is scalable and applicable to atmospheric observatories such as those operated by the Department of Energy (DoE) Atmospheric Radiation Measurement (ARM) facility.

54 ENVIRONMENTAL SCIENCES↗
DOE OSTI2021

Milestone M6 Report: Reducing Excess Data Movement Part 1

This is the second in a sequence of three Hardware Evaluation milestones that provide insight into the following questions: What are the sources of excess data movement across all levels of the memory hierarchy, going out to the network fabric? What can be done at various levels of the hardware/software hierarchy to reduce excess data movement? How does reduced data movement track application performance? The results of this study can be used to suggest where the DOE supercomputing facilities, working with their hardware vendors, can optimize aspects of the system to reduce excess data movement. Quantitative analysis will also benefit systems software and applications to optimize caching and data layout strategies. Another potential avenue is to answer cost-benefit questions, such as those involving memory capacity versus latency and bandwidth. This milestone focuses on techniques to reduce data movement, quantitatively evaluates the efficacy of the techniques in accomplishing that goal, and measures how performance tracks data movement reduction. We study a small collection of benchmarks and proxy mini-apps that run on pre-exascale GPUs and on the Accelsim GPU simulator. Our approach has two thrusts: to measure advanced data movement reduction directives and techniques on the newest available GPUs, and to evaluate our benchmark set on simulated GPUs configured with architectural refinements to reduce data movement.

97 MATHEMATICS AND COMPUTING↗
DOE OSTI2021

Milestone M7 Report: Reducing Excess Data Movement Part 2

This milestone evaluates techniques to measure and, if possible, reduce data movement across all levels of the memory hierarchy, focusing on CPU/GPU page level data movement and on intra-GPU memory hierarchy. We quantitatively evaluate the efficacy of the techniques in reducing data movement and measure how performance tracks data movement reduction. We study a small collection of benchmarks and proxy mini-apps that run on advanced pre-exascale GPUs and on the Accelsim GPU simulator. Our approach has two thrusts: to measure advanced data movement reduction directives and techniques on the newest available GPUs, and to evaluate our benchmark set on simulated GPUs configured with architectural refinements to reduce data movement. We primarily evaluated NVidia-based architectures due to the unavailability of AMD GPU hardware and tools until very recently.

97 MATHEMATICS AND COMPUTING↗
DOE OSTI2025

Implementation of a turbine farm model into the Energy Exascale Earth System Model for investigation and quantification of global climate impacts

Although there has been widespread deployment of wind farms in the United States, and plans to continue deployment into the future, the complete effects of wind farms on Earth systems are not well understood. The work performed here has incorporated wind farm models into the Energy Exascale Earth System Model (E3SM) capable of simulating the effects of extracting momentum from the atmospheric flow field using power generating wind farms. This new capability will allow scientists to quantify the impacts of wind farm induced changes on Earth systems by exploiting E3SM’s ability to couple atmospheric, oceanic, and biogeochemical (BGC) models on a global scale and monitor precipitation levels, extreme weather events, soil moisture content and jet stream location over decades-long time periods. This tool will be used to inform decision making on wind farm citing and will contribute to the Lab’s ability to assess energy technology impacts on the environment and evaluate the trade-offs between energy infrastructure investments and their impacts on natural systems.

17 WIND ENERGY↗
DOE OSTI2025

Regime-based aerosol–cloud interactions from CALIPSO-MODIS and the Energy Exascale Earth System Model version 2 (E3SMv2) over the Eastern North Atlantic

This study investigates aerosol-cloud interactions in marine boundary layer (MBL) clouds using an advanced deep-learning-driven synoptic-regime-based framework, combining satellite data (CALIPSO vertically resolved aerosol extinction and MODIS cloud properties) with 1° nudged Energy Exascale Earth System Model version 2 (E3SMv2) simulation over the Eastern North Atlantic (ENA; ∼10°×10°, 2006–2014). The E3SMv2 captures observed seasonal variations in cloud droplet number concentrations (N d ) and liquid water path (LWP), though it systematically underestimates N d . We then partition ENA meteorology into four synoptic regimes (Pre-Trough, Post-Trough, Ridge, Trough) via a deep-learning clustering of ERA5 reanalysis fields, enabling regime-dependent aerosol-cloud interactions analyses. Both satellite and E3SMv2 exhibit an inverted-V LWP-N d relationship. In Post-Trough and Ridge regimes, the satellite shows stronger negative LWP-N d sensitivities than in Pre-Trough regime. The Trough regime displays a muted satellite LWP response. In comparison, the model predicts more exaggerated LWP responses across regimes, with LWP increasing too quickly at low N d and decreasing more sharply at high N d , especially in Pre-Trough and Trough regimes. These exaggerated model LWP sensitivities may stem from uncertainties in representing drizzle processes, entrainment, and turbulent mixing. As for N d susceptibility to aerosols, N d increases with MBL aerosol extinction in both datasets, but the simulated aerosol-cloud interactions appear oversensitive to meteorological conditions. Overall, E3SMv2 better captures aerosol effects under regimes that favor stratiform clouds (Post-Trough, Ridge), but performance deteriorates for regimes with deeper, dynamically complex clouds (Trough), highlighting the need for improved representations of those cloud processes in climate models.

Environmental sciences↗