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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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All sourcesNASA NTRSDOE OSTI
DOE OSTI2024

EQSIM: Exascale Predictions of Earthquake Effects on Critical Infrastructure

The great “San Francisco” earthquake of 1906 is one of the most recognized, and sobering, demonstrations of the havoc that can be caused by the sudden and violent movement of Earth’s tectonic plates. The estimated 7.9-magnitude quake and subsequent fires decimated the major metropolis and surrounding areas: buildings turned to ruins, hundreds of thousands of people left homeless, and a death toll exceeding 3,000. Today, as evidenced by the catastrophic 7.8-magnitude earthquake that struck Turkey in February 2023, these events still present a significant danger to life and economic security. To mitigate the potential devastation of future earthquakes and better prepare for these inevitable events, researchers are turning to high-performance computers to simulate the underlying geophysical processes and accurately quantify associated risks to critical infrastructure.

42 ENGINEERING↗
DOE OSTI2026

NGEE Arctic Integrated Modeling (IM2): Improved subgrid hillslope hydrologic connectivity

This data product represents the integration of new code capability for arctic tundra hillslope hydrologic processes into the Energy Exascale Earth System Model (E3SM), through the E3SM Land Model (ELM) component. This code integration is the result of collaborative effort between the NGEE Arctic project and the E3SM project. The current ELM represents water movement primarily through vertical processes, such as precipitation, canopy interception, evaporation, infiltration, and soil water movement. Lateral water movement—such as surface runoff, subsurface flow, and river transport—plays a significant role in the hydrological cycle, especially in regions with varied topography. While E3SM includes a runoff routing component representing water transport in the river network, the lateral transport of water at the subgrid scale within the land model has previously not been taken into account. With the recent development of topographic units within the ELM subgrid data structure, there is an opportunity to simulate hillslope hydrologic connectivity by introducing water transport along topographic gradients. We expect that more realistic representation of hillslope hydrologic processes will lead to improved predictions of both soil water content and river network flows. Lateral transport of water at and near the surface is represented as a sub-grid process in this new code development. Water is tracked as it moves from higher to lower elevations within a gridcell. This capability uses the nested hierarchical sub-grid scheme within ELM to connect water fluxes from sub-grid elements with higher elevation to those with lower elevation. This data record consists of a single document (pdf format) that describes the theoretical basis for the hillslope hydrology processes added to ELM, and describes the modifications made to the ELM code. The Methods section of this metadata record includes a link to the public E3SM code repository where the exact code modifications as integrated in E3SM can be accessed. The Next-Generation Ecosystem Experiments: Arctic (NGEE Arctic), was a research effort to reduce uncertainty in Earth System Models by developing a predictive understanding of carbon-rich Arctic ecosystems and feedbacks to climate. NGEE Arctic was supported by the Department of Energy's Office of Biological and Environmental Research. The NGEE Arctic project had two field research sites: 1) located within the Arctic polygonal tundra coastal region on the Barrow Environmental Observatory (BEO) and the North Slope near Utqiagvik (Barrow), Alaska and 2) multiple areas on the discontinuous permafrost region of the Seward Peninsula north of Nome, Alaska. Through observations, experiments, and synthesis with existing datasets, NGEE Arctic provided an enhanced knowledge base for multi-scale modeling and contributed to improved process representation at global pan-Arctic scales within the Department of Energy's Earth system Model (the Energy Exascale Earth System Model, or E3SM), and specifically within the E3SM Land Model component (ELM).

Thornton, Peter E [ORNL] (ORCID:0000000247595158)↗
DOE OSTI2025

Flexible User-Defined Domain Decomposition in Kilometer-Scale E3SM Land Model Simulation

The Energy Exascale Earth System Model (E3SM) Land Model (ELM) has been extended to kilometer-scale (km-ELM) resolutions, enabling high-fidelity simulations of terrestrial processes at 1 km x 1 km grid spacing. In ELM, domain decomposition partitions the computational domain across processors, ensuring efficient parallel execution. Currently, round-robin decomposition is applied, providing a straightforward way to distribute computational workload. As ELM continues evolving at the kilometer-scale (km-scale), particularly with integrating lateral flow modeling, decomposition strategies must also account for the increased workload and data movement. This paper introduces a flexible user-defined domain decomposition framework, allowing users to customize domain partitioning based on application requirements. The impact of different decomposition strategies is evaluated across various applications concerning computation, communication, and I/O. Results demonstrate that while 1D partitioning yields superior I/O performance, k-nearest neighbors (KNN) clustering effectively reduces inter-process communication overhead. This study lays the groundwork for scalable partitioning in large-scale land surface simulations, enhancing next-generation Earth system modeling.

Wang, Dali [ORNL] (ORCID:0000000168065108)↗
DOE OSTI2026

A Novel Segmentation Algorithm for the ARM User Facility All-Sky Imagers Using Machine Learning Applications

Cloud cover plays a pivotal role in modulating the Earth's energy budget through the reflection of incoming solar radiation and the trapping of outgoing longwave radiation. Ground-based all-sky imagers offer an objective assessment of cloud cover that can be used to estimate solar irradiance, classify cloud types, track cloud movement, and serve as a benchmark 10 for the evaluation of satellite and reanalysis data products. The Atmospheric Radiation Measurement (ARM) user facility has utilized all-sky imagers for more than 25 years to monitor cloud cover and augment its comprehensive suite of atmospheric measurements. Following the retirement of its Total Sky Imager (TSI), ARM recently deployed the TSI’s successor, the All Sky Imager (ASI-16 camera systems). To provide a smooth transition and continuity to the vast amount of knowledge gathered by the TSI over the years, while addressing typical deployment issues, we developed a novel pixel segmentation algorithm, 15 the ASI Sky Cover (ASISKYCOVER). ASISKYCOVER builds on the different strengths and properties of the TSI processing algorithm while integrating machine learning techniques, ensuring data validity and accuracy across diverse atmospheric conditions. It enhances cloud cover characterization with new features such as artifact detection and uncertainty quantification. ASISKYCOVER also includes cloud cover estimates for near-zenith (narrow field-of-view) and reduces susceptibility to false detections. This study introduces ASISKYCOVER, details its algorithm framework, and demonstrates its capabilities using a 20 year-long dataset from the ARM Southern Great Plains site. Comparisons with co-located TSI data and other ARM measurements, such as zenith-pointing radars and lidars, are presented, underscoring the ASISKYCOVER’s potential to improve cloud cover analyses and data evaluation efforts, as well as to be integrated into higher-level data products that synergize instrument suites to generate new and insightful information

Silber, Israel↗
DOE OSTI2025

Anisotropic magnetic behavior of Nd 3 ⁢ScBi 5 and Pr 3 ⁡ScBi 5 single crystals

Here, we report an investigation of the magnetic, thermodynamic, and transport properties of single-crystalline Nd 3 ⁢ScBi 5 and Pr 3 ⁡ScBi 5 . Both compounds crystallize in the hexagonal 𝑃⁢6 3 /𝑚⁢𝑐⁢𝑚 space group that is common to related materials with rare-earth atoms that form twisted kagome nets. Nd 3 ⁢ScBi 5 undergoes two successive antiferromagnetic transitions, at 𝑇 𝑁 =5.6K and 𝑇 2 =4.7K. When a magnetic field is applied along [100], both 𝑇 𝑁 and 𝑇 2 are suppressed with increasing field, and multiple metamagnetic transitions are observed; in-plane anisotropy is demonstrated by a slight broadening and movement of the metamagnetic transitions when the field is applied along [110]. For H ∥ [001], 𝑇 𝑁 and 𝑇 2 exhibit only a weak field dependence and metamagnetic transitions are not observed. The magnetoresistance and Hall effect respond strongly to the metamagnetic transitions and further motivate a detailed characterization of the magnetic structures under applied fields. Pr 3 ⁡ScBi 5 , in contrast, undergoes a single antiferromagnetic transition at 𝑇 𝑁 =5.3K and a single metamagnetic transition at higher fields. These findings place Nd 3 ⁢ScBi 5 and Pr 3 ⁡ScBi 5 as promising systems for exploring anisotropic magnetism and field-driven magnetic phase transitions in intermetallic compounds.

36 MATERIALS SCIENCE↗
DOE OSTI2025

Scalable Multi-Facility Workflows for Artificial Intelligence Applications in Climate Research

Earth observation satellites and earth system models are sources of vast, multi-modal datasets that are invaluable for advancing climate and environmental research. However, their scale and complexity pose significant challenges for processing and analysis. In this paper we discuss our experiences in developing and using a scientific research application using an automated multi-facility workflow that orchestrates data collection, preprocessing, artificial intelligence (AI) inferencing, and data movement across diverse computational resources, leveraging the Advanced Computing Ecosystem Testbed at the Oak Ridge Leadership Computing Facility (OLCF). We demonstrate that our workflow can be seamlessly integrated and orchestrated across research facilities managed by different federal agencies, thus allowing users to extract new scientific insights from climate datasets. The experimental results indicate that the multi-facility workflow significantly reduces processing time, enhances scalability, and maintains high efficiency across varying workloads. Notably, our workflow processes 12,000 high-resolution satellite images in just 44 seconds using 80 workers distributed across 10 nodes on the OLCF systems. Such high throughput is essential for dynamic tokenization and sharding of petascale satellite data for distributed AI model training and inferencing at scale across thousands of GPUs.

Kurihana, Takuya [ORNL] (ORCID:0000000156698565)↗
DOE OSTI2025

The impact of capillary heterogeneity on CO 2 flow and trapping across scales

Capillary heterogeneity has been identified over the last decade as a key control on subsurface CO 2 flow behavior during geological CO 2 sequestration. These heterogeneities can be formed in all sedimentary rocks, ranging from slight variations in the sand grain sizes to extensive sequences of interbedded sands, shales, and limestones. Capillary heterogeneity has been largely, although not entirely, overlooked in subsurface flow modeling because it is assumed to only directly influence fluid redistribution over scales of centimeters to meters. However, even small-scale fluid movements can result in dramatic impacts on the mobility and trapping of the CO 2 over kilometers. Therefore, neglecting capillary heterogeneity at multiple scales could potentially lead to errors in modeling and predicting field-scale plume migration. In this review paper, we aim to provide a consistent overview to (1) establish that capillary heterogeneity can have a major impact on CO 2 plume migration, (2) establish the respective length scales at which capillary heterogeneity matters, and (3) provide guidance for numerical modeling. This review covers pertinent literature and extracts key observations from the core to the field scales. Experimental studies have shown that millimeter-decimeter scale capillary heterogeneity can cause the so-called capillary heterogeneity trapping in addition to pore-scale residual trapping. Even at such a small scale, capillary heterogeneity can already lead to complex upscaled constitutive relationships, such as flow-rate dependent and anisotropic relative permeability, which affects field-scale CO 2 migration even when field-scale heterogeneities are present. Under gravity-dominated flow regimes, centimeter-meter scale capillary heterogeneity can entrap a significant amount of CO 2 at field scale, not just after imbibition but also during drainage. In certain cases, the presence of capillary heterogeneity can even completely stop the vertical movement of the CO 2 plume, hence greatly reducing leakage risks. At meter-kilometer scale, the influence of capillary heterogeneity is more pronounced and can hinder or redirect CO 2 migration in both lateral and vertical directions. The impact of capillary heterogeneity across multiple spatial scales poses a great challenge in modeling CO 2 migration at field scale, because it is practically impossible to build a field-scale earth model with grid blocks at millimeter scale. We recommend a hierarchical modeling approach to address this challenge. At field scale, earth models are built to capture geological features and heterogeneities in high but still practical grid resolutions. For each facies or rock type of the field-scale model, high- resolution meter-scale “conceptual” models are built with millimeter-scale grid blocks to capture representative fine-scale bedding geometries and heterogeneities in various environments of deposition, bridging the gap from subcore scale to the size of a field-scale simulation grid block. Upscaling is then used to preserve the smaller-scale flow dynamics of various rock types in field-scale simulations. Here, future work is needed to (1) refine, improve, and validate the hierarchical modeling approach; (2) build libraries of fine-scale bedding models for facies in various environments of deposition; (3) quantify multiscale capillary heterogeneity effects under subsurface uncertainties; (4) gain learning from different storage formations; and (5) establish best practices that balance accuracy and computational speed.

Capillary heterogeneity↗
DOE OSTI2025

Structure of active methyl-CoM reductase, Earth’s main methane producer

Summary Our work reveals the structure of the active state of Methyl-Coenzyme M Reductase (MCR), the key and rate-limiting enzyme in biological methane formation. We find large differences between the active Ni(I) and inactive Ni(II) proteins and provide insight into how nature makes and breaks the C-H bond of methane. The Ni(II)-F430 center in inactive MCR contains four planar nitrogen ligands, a lower axial glutamine oxo, and an upper axial thiolate. The Ni(I)-enzyme replaces the axial ligands with a single water. The one-electron redox change results in movement of the Ni ion and upward swing of the β-lactam ring in the tetrapyrrole coupled to a domino-like protein quake through second sphere residues, inter-subunit interactions, a substrate tunnel, affecting even the dimensions of the unit cell. These structural changes lead Ni(I)-MCR to release a charge clamp that, in the Ni(II) state, locks down substrate Coenzyme B. Determining the Ni(I)-MCR structure required development of rigorous anaerobic crystallographic techniques. Validation of the MCR redox state was accomplished by in-line and parallel spectroscopic and unit cell analyses. This structure has large implications for developing technologies to limit methane emissions and efficiently produce biofuels. Methodology described here will enhance structural biology for other oxygen-sensitive enzymes.

09 BIOMASS FUELS↗
DOE OSTI2026

Vegetation heterogeneity reflects soil thermal state and surface soil displacement in a thawing permafrost landscape

Thawing permafrost has the potential to dramatically alter the physical and ecological structure of northern landscapes. Warming of the Arctic and subsequent degradation of permafrost have created a need to assess the stability and movement of soils on hillslopes and the potential impacts on ecosystem structure. In this work, we explore the relationships among vegetation heterogeneity, soil temperature, and soil surface displacements observed from 2019 to 2022 in a watershed in the discontinuous permafrost region on the Seward Peninsula of Alaska. Vegetation heterogeneity was measured as the standard deviation (SD) of the normalized difference vegetation index (NDVI) from 3 m PlanetScope satellite imagery around each soil temperature and active layer thickness observation. Locations of observations were clustered into three soil thermal groups, warm, intermediate, and cold, based on soil temperature and active layer thickness. Average annual horizontal surface displacements were significantly lower for soils within the warm thermal group (median = 0.033 m yr −1 ) compared to soils within the cold thermal group (median = 0.090 m yr −1 ; p < 0.001). Conversely, vegetation heterogeneity was significantly higher in the warm (median = 0.014 SD NDVI; p = 0.002) and intermediate (median = 0.015 SD NDVI; p = 0.002) groups compared with the cold thermal group (median = 0.012 SD NDVI), suggesting a warming-induced shift in vegetation community complexity. Because of the observed associations of ground surface displacement rates and vegetation heterogeneity with soil thermal state, we hypothesize that warming soil conditions induce changes in the rates and patterns of hillslope erosion due to an increase in surface movement as near-surface permafrost thaws, followed by a decrease as the permafrost table deepens and excess ice content diminishes. The transition to warm soils promotes surface ecosystem transformation, shifting the dominant vegetation at the site, given the warming climatic conditions of the region. We integrated our observations of soil temperature, vegetation heterogeneity, and soil surface displacements into a conceptual model that describes the co-evolution of hillslopes and vegetation in warming permafrost environments, which is currently unrepresented in earth system models.

54 ENVIRONMENTAL SCIENCES↗
DOE OSTI2025

Link Scheduling in Satellite Networks via Machine Learning Over Riemannian Manifolds

Low Earth Orbit (LEO) satellites play a crucial role in enhancing global connectivity, serving a complementary solution to existing terrestrial systems. In wireless networks, scheduling is a vital process that allocates time-frequency resources to users for interference management. However, LEO satellite networks face significant challenges in scheduling their links towards ground users due to the satellites’ mobility and overlapping coverage. This paper addresses the dynamic link scheduling problem in LEO satellite networks by considering spatio-temporal correlations introduced by the satellites’ movements. The first step in the proposed solution involves modeling the network over Riemannian manifolds, thanks to their representation as symmetric positive definite matrices. We introduce two machine learning (ML)-based link scheduling techniques that model the dynamic evolution of satellite positions and link conditions over time and space. To accurately predict satellite link states, we present a recurrent neural network (RNN) over Riemannian manifolds, which captures spatio-temporal characteristics over time. Furthermore, we introduce a separate model, the convolutional neural network (CNN) over Riemannian manifolds, which captures geometric relationships between satellites and users by extracting spatial features from the network topology across all links. Simulation results demonstrate that both RNN and CNN over Riemannian manifolds deliver comparable performance to the fractional programming-based link scheduling (FPLinQ) benchmark. Remarkably, unlike other ML-based models that require extensive training data, both models only need 30 training samples to achieve over 99% of the sum rate while maintaining similar computational complexity relative to the benchmark.

42 ENGINEERING↗
DOE OSTI2024

Fabricated devices for performing bacterial-fungal interaction experiments across scales

Diverse and complex microbiomes are found in virtually every environment on Earth. Bacteria and fungi often co-dominate environmental microbiomes, and there is growing recognition that bacterial-fungal interactions (BFI) have significant impacts on the functioning of their associated microbiomes, environments, and hosts. Investigating BFI in vitro remains a challenge, particularly when attempting to examine interactions at multiple scales of system complexity. Fabricated devices can provide control over both biotic composition and abiotic factors within an experiment to enable the characterization of diverse BFI phenotypes such as modulation of growth rate, production of biomolecules, and alterations to physical movements. Engineered devices ranging from microfluidic chips to simulated rhizosphere systems have been and will continue to be invaluable to BFI research, and it is anticipated that such devices will continue to be developed for diverse applications in the field. This will allow researchers to address specific questions regarding the nature of BFI and how they impact larger microbiome and environmental processes such as biogeochemical cycles, plant productivity, and overall ecosystem resilience. Devices that are currently used for experimental investigations of bacteria, fungi, and BFI are discussed herein along with some of the associated challenges and several recommendations for future device design and applications.

59 BASIC BIOLOGICAL SCIENCES↗
DOE OSTI2024

Understanding and modeling current and future coastal wetland methane dynamics (Final Report)

The coastal terrestrial-aquatic interface (TAI) is a highly dynamic component of the Earth system that plays a critical role in biogeochemical cycling. Due to its dynamic nature, the processes that regulate decomposition and methane (CH 4 ) emissions are of greater significance at the TAI than in upland systems. Despite this, we have limited mechanistic understanding of how climate stressors interact to regulate the electron acceptors and donors that determine decomposition pathways within TAIs, including the generation of hot spots and hot moments. Accurately modeling these processes is critical for incorporating the coastal TAI into Earth systems models, such as DOE’s E3SM. With previous DOE support, we adapted an aerobic terrestrial representation of decomposition using PFLOTRAN, a reactive flow and transport model, and added anerobic decomposition pathways, salinity, and oxygen (O 2 ) that fluctuates independently of water table level. However, because this model (PFLOTRAN TAI ) is based on decomposition rates and organic matter carbon to nitrogen ratios from terrestrial systems, its performance in TAI systems is currently limited by the lack of empirical data to properly parameterize variables. In addition, while PFLOTRAN TAI can simulate movement of O 2 into sediments, it is not currently capable of tracking the movement of CH 4 gas through plant tissues due to both current model structure and lack of available data. Our overall objective of the project was the increase our mechanistic understanding of CH 4 dynamics in response to environmental change, such that we can improve the representation of these dynamics in PFLOTRAN. We installed automated flux chambers in a new field-scale active soil warming experiment and set up marsh organs (mesocosms) to test effects of warming, flooding, and salinity. This resulted in a new dataset consisting of chamber-level CH 4 flux measurements across multiple sites, ecological conditions, and timeframes, as well as corresponding measurements on porewater chemistry, soil carbon quality, plant biomass, and redox reaction rates. Using these data, we improved PFLOTRAN TAI to more accurately model CH 4 dynamics and successfully tested our hypotheses. This grant contributed to the professional development of 3 postdocs, 4 undergraduate interns, 4 teacher interns, 17 technicians, and 15 participatory scientists. The automated chamber technology designed for this grant has also been shared with multiple new projects.

54 ENVIRONMENTAL SCIENCES↗
DOE OSTI2024

Enhanced Activity from Coordinatively Unsaturated and Dynamic Zeolite-Bound Organoscandium Species

Scandium borohydride grafted into the micropores of the faujasite zeolite HY30 catalyzes the C–H borylation of benzene, whereas silica-grafted species are inactive. This catalytic activity may originate from grafting at a Brønsted acid site leading to a more electron-deficient rare earth center. Herein, we apply multinuclear double-resonance nuclear magnetic resonance (NMR) experiments to probe the structure and dynamics of zeolite- and silica-bound scandium borohydride complexes. The experiments reveal that scandium centers located within the zeolite micropores, in proximity to Al-created Brønsted sites, are more dynamic than rigid scandium sites grafted on silanols. Through a combination of NMR and molecular dynamics simulations, we show that the coordination of the scandium in the zeolite is labile, with the metal exchanging between two binding sites. As a result, the weak electron donation from the support that enables the movement of the Sc center leads to the formation of an undercoordinated metal center that cannot exist on silica, ultimately leading to the new catalytic activity of the species.

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗
DOE OSTI2025

Data and scripts associated with “Sequential Precipitation Input Tagging (SPIT) to Estimate Water Transit Times and Hydrologic Tracer Dynamics within Water-Tagging Enabled Hydrologic Models” (v3)

This data package is associated with the publication “Sequential Precipitation Input Tagging (SPIT) to Estimate Water Transit Times and Hydrologic Tracer Dynamics within Water-Tagging Enabled Hydrologic Models” submitted to Journal of Advances in Modeling Earth Systems (Butler et al. 2025). This study developed the Sequential Precipitation Input Tagging (SPIT) framework to tag input precipitation and estimate water transit times and hydrologic tracers. SPIT tags all precipitation events at regular intervals over an extended period (monthly tags over seven years) in a hydrologic model from 2016-2022. SPIT is applied at six National Ecological Observatory Network (NEON) sites across the continental United States to calculate transit time distributions (TTD) and derive from these mean transit times (MTT), fractions of young water (Fyw), and hydrologic tracer concentrations in stream water (δ18O) within a water-tagging enabled version of the Weather Research and Forecast (WT-WRF-Hydro) model with national water model (NWM) configurations. We go on to validate WT-WRF-Hydro estimates against Butler et al. (2023), who analyzed the same NEON sites using stable water isotope data to estimate water transit times. This new tracking method provides a detailed picture of water movement and helps improve predictions about water availability in the future. This data package was originally published in January 2025. It was updated May 2025 (v2; new and modified files) and October 2025 (v3; new and modified files). File and folder names were not revised to indicate changes. See the change history section in the readme for more details. This data package contains the data and scripts used to develop the SPIT framework WT-WRF-Hydro (Water Tagging Weather Research and Forecasting Hydrologic) model and is associated with the following GitHub repository: https://github.com/zbutler33/SPIT-Framework. This data package contains five parent folders: (1) “Manipulated_outputs”, (2) “Metadata”, (3) “Observed”, (4) “Outputs”, and (5) “Scripts”. Each of these parent folders contains additional subfolders and files. Please see the FLMD (“v*_Butler_2024_WT_WRF_Hydro_flmd.csv”) for a list of all the files contained in this data package and descriptions for each. See the data dictionary (“v*_Butler_2024_WT_WRF_Hydro_dd.csv”) for definitions and units of all of the tabular (files ending in “.csv” and ".tsv") column headers.

54 ENVIRONMENTAL SCIENCES↗
DOE OSTI2026

Toward Energy-Efficient HPC: Insights from Power Profiling a Cloud-Resolving Earth System Model

Power is a fundamental constraint as supercomputing advances to exascale. Efficient operation within strict power budgets requires application-aware power management based on a detailed understanding of application-level power behavior. This work analyzes the Energy Exascale Earth System Model (E3SM) atmosphere component, SCREAM, on Perlmutter (NERSC) and Frontier (OLCF). We characterize power variation across inputs, concurrency levels, and power caps, evaluate the energy impact of code optimizations, and attribute energy within the code using a newly developed GPU energy model. Results show that SCREAM’s peak power remains stable during its core execution phase and decreases gradually as concurrency increases. Power capping experiments reveal a performance–energy "sweet spot". On Perlmutter, limiting GPU power to 50% of thermal design power (TDP) achieves up to 15% energy savings with a 7% performance penalty. On Frontier, a 40% TDP cap yields up to 10% energy savings with less than 10% performance loss. Code optimizations reduce SCREAM energy by shortening run time without increasing power. Modeling reveals a critical insight: data movement accounts for approximately 70% of SCREAM’s GPU energy. This fundamentally shifts the optimization focus from FLOPS to data transfer reduction for this class of applications, offering the most impactful strategy for improving energy efficiency. This work establishes a foundation for practical, application-aware power management at exascale.

Zhao, Zhengji [Lawrence Berkeley National Laborato↗
DOE OSTI2025

Complex Dependence of Calcite Crack Kinetics on Salinity: The Role of DLVO and Hydration Forces

Abstract Subcritical crack growth (SCG) plays an important role in many geological processes such as delayed earth rupture and rock weathering. The complex dependency of SCG on the in‐crack fluid chemistry, however, is still poorly understood. In this study, we utilize the newly developed surface force‐based fracture theory (SFFT) to elucidate the relative contributions of surface forces and solute transport to the crack growth kinetics of calcite in NaCl solutions. Expanding on Barenblatt's cohesive crack model, SFFT introduces an effective stress intensity at the crack tip that encompasses all the relevant intermolecular forces across the crack in addition to the external far‐field stresses. The nonlinear system of equations portraying the crack opening profile, the solute distribution in a propagating crack, and the crack growth velocity are numerically solved via an implicit scheme. After carefully calibrating the model for calcite‐water systems, the SFFT is used to predict the SCG response of calcite at different NaCl concentrations, based on various hypotheses. These predictions are then compared to existing SCG data from the literature. We demonstrate that the experimentally observed variation of SCG rate with NaCl concentration cannot be explained solely by DLVO forces (electrostatic and Van der Waals interactions). This can be remediated by introducing an exponentially decaying hydration force with a nonlinear, nonmonotonic dependence on NaCl concentration. Furthermore, we demonstrate that accounting for both diffusive and advective transport of ions is important in explaining the absence of a stage‐II SCG response for calcite in electrolyte solutions. Plain Language Summary Subcritical crack growth (SCG) refers to the slow propagation of cracks in materials under a stress below the threshold for catastrophic failure. SCG is a key process in many geological events, for example, delayed earth ruptures and rock weathering. New initiatives such as underground CO 2 and H 2 storage in carbonate reservoirs further call for better understanding of SCG in carbonate minerals subjected to varying fluid chemistry. This study examines the SCG of calcite, a key mineral found in carbonate rocks, intergranular cement in sandstones, and filling material in mineral veins and faults, determining their deformation and strength. A mathematical model is developed to describe how the crack opens and propagates, how solutes (like salts) distribute within the crack, and how the crack surfaces interact with each other. We used the model to predict calcite SCG in water at different salt concentrations and compared it with experimental data. Our results revealed that the hydration force is the dominating factor in determining the complex, non‐linear dependency of SCG on salinity. We also found that both the movement of ions by diffusion and by bulk water flow are crucial for explaining the SCG rates, especially when the cracks grow quickly. Key Points Surface Force‐Based Fracture Theory predicts the complex subcritical crack growth patterns of calcite crystals immersed in NaCl solutions Results highlight the dominant role of hydration forces in altering the fracture behavior of calcite compared to VdW and electric double‐layer forces Advective solute transport explains the absence of stages‐II and ‐III subcritical crack growth responses in solid‐liquid systems

DLVO↗
DOE OSTI2024

Subsurface microbial community structure shifts along the geological features of the Central American Volcanic Arc

Subduction of the Cocos and Nazca oceanic plates beneath the Caribbean plate drives the upward movement of deep fluids enriched in carbon, nitrogen, sulfur, and iron along the Central American Volcanic Arc (CAVA). These compounds fuel diverse subsurface microbial communities that in turn alter the distribution, redox state, and isotopic composition of these compounds. Microbial community structure and functions vary according to deep fluid delivery across the arc, but less is known about how microbial communities differ along the axis of a convergent margin as geological features (e.g., extent of volcanism and subduction geometry) shift. Here, we investigate changes in bacterial 16S rRNA gene amplicons and geochemical analysis of deeply-sourced seeps along the southern CAVA, where subduction of the Cocos Ridge alters the geological setting. We find shifts in community composition along the convergent margin, with communities in similar geological settings clustering together independently of the proximity of sample sites. Microbial community composition correlates with geological variables such as host rock type, maturity of hydrothermal fluid and slab depth along different segments of the CAVA. This reveals tight coupling between deep Earth processes and subsurface microbial activity, controlling community distribution, structure and composition along a convergent margin.

Science & Technology - Other Topics↗