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All sourcesNASA NTRSDOE OSTI
DOE OSTI2020

Advanced High-Performance Computational Modeling of the Seismic Response of High-Hazard and/or Nuclear Facilities and Critical Infrastructure at the NNSS

New methods for predicting the amplitude and variability of ground shaking from earthquakes (and explosions) are needed for seismic hazard analysis for buildings, nuclear power plants, and critical infrastructure at the NNSS. We are comparing existing 1-D and new 3-D geophysical methods for estimating the shear-wave velocity structure in the upper 30 meters of the ground surface (Vs30), which plays a major role in ground motion amplification and seismic response of buildings. We evaluate the performance of these methodologies at the U1a Complex at the NNSS and develop simple 1-D and high-resolution 3-D Vs30 models. We then emplace these high-resolution models into a background seismic velocity model. We will collaborate with Lawrence Livermore National Laboratory (LLNL) to conduct numerical modeling of the ground shaking at the NNSS using their high-performance computing technology and state-of-the-art ground motion simulation methodology. The primary work that was completed in FY 2019 was to acquire the seismic systems and familiarize staff at the NNSS with their use. We also worked on developing a collection plan with the Device Assembly Facility (DAF) at the NNSS, but due to time constraints and other ongoing projects at the DAF, we had to use U1a as a backup. We were able to coordinate the seismic survey, and we will complete the collection of seismic data in FY 2020. Additionally, during FY 2019, we completed the geologic framework model (GFM) for the U1a Complex and modeled the Yucca fault. LLNL worked with us through FY 2019 to prepare the data files for their modeling software and tested the software for reliability. In FY 2020 we will develop the end-to-end capability so that any facility could easily be modeled and the expected shaking from a local earthquake understood. The work in FY 2020 will include building fault models from the GFM and finalizing the velocity model analysis. The final simulations will be run for multiple rupture models, and final assessments will demonstrate the seismic hazard at the U1a Complex.

46 INSTRUMENTATION RELATED TO NUCLEAR SCIENCE AND ↗
DOE OSTI2022

Modeling of streamflow in a 30 km long reach spanning 5 years using OpenFOAM 5.x

Abstract. Developing accurate and efficient modeling techniques for streamflow at the tens-of-kilometers spatial scale and multi-year temporal scale is critical for evaluating and predicting the impact of climate- and human-induced discharge variations on river hydrodynamics. However, achieving such a goal is challenging because of limited surveys of streambed hydraulic roughness, uncertain boundary condition specifications, and high computational costs. We demonstrate that accurate and efficient three-dimensional (3-D) hydrodynamic modeling of natural rivers at 30 km and 5-year scales is feasible using the following three techniques within OpenFOAM, an open-source computational fluid dynamics platform: (1) generating a distributed hydraulic roughness field for the streambed by integrating water-stage observation data, a rough wall theory, and a local roughness optimization and adjustment strategy; (2) prescribing the boundary condition for the inflow and outflow by integrating precomputed results of a one-dimensional (1-D) hydraulic model with the 3-D model; and (3) reducing computational time using multiple parallel runs constrained by 1-D inflow and outflow boundary conditions. Streamflow modeling for a 30 km long reach in the Columbia River (CR) over 58 months can be achieved in less than 6 d using 1.1 million CPU hours. The mean error between the modeled and the observed water stages for our simulated CR reach ranges from −16 to 9 cm (equivalent to approximately ±7 % relative to the average water depth) at seven locations during most of the years between 2011 and 2019. We can reproduce the velocity distribution measured by the acoustic Doppler current profiler (ADCP). The correlation coefficients of the depth-averaged velocity between the model and ADCP measurements are in the range between 0.71 and 0.83 at 75 % of the survey cross sections. With the validated model, we further show that the relative importance of dynamic pressure versus hydrostatic pressure varies with discharge variations and topography heterogeneity. Given the model's high accuracy and computational efficiency, the model framework provides a generic approach to evaluate and predict the impacts of climate- and human-induced discharge variations on river hydrodynamics at tens-of-kilometers and decadal scales.

58 GEOSCIENCES↗
DOE OSTI2026

Stochastic Thermo-Hydro Modeling and Neural Network Surrogate Development for Thermal Resource Assessment of the Galleries-to-Calories Geobattery

The Galleries-to-Calories Geobattery concept explores the use of abandoned coal mine workings for large-scale thermal energy transport and storage. The system involves injecting waste heat from a supercomputing facility into flooded mine galleries, where groundwater flow can store and transport thermal energy for potential recovery in downgradient district heating and cooling applications. To evaluate the feasibility and performance of the Geobattery under geological and operational uncertainty, we developed a suite of stochastic thermo-hydrological (TH) simulations using Monte Carlo sampling of key uncertain parameters (e.g., permeability, porosity, thermal conductivity, specific heat capacity) and operating conditions (e.g., injection rate, injection temperature). Results identified injection rate and temperature as the most influential parameters governing thermal front propagation, while the geometry of the room-and-pillar structure played a critical role in directing the extent and orientation of thermal advancement. Optimal combinations of material properties for maximizing heat recovery were also determined. To address the high computational cost of coupled-process stochastic modeling, we trained a neural network surrogate model on 24,000 physics-based realizations, achieving an R² > 0.99 and MAE < 0.1 for temperature predictions at monitoring locations. This surrogate enabled an additional 100,000 realizations for global sensitivity analysis and probabilistic thermal resource assessment. The integrated stochastic physics–surrogate modeling framework offers a computationally efficient tool for quantifying uncertainty, identifying key drivers, and informing early-stage design decisions for Geobattery systems.

15 - GEOTHERMAL ENERGY↗
DOE OSTI2023

Continuum-Level Modeling of Li-Ion Battery SEI by Upscaling Atomistically Informed Reaction Mechanisms

Understanding and controlling solid-electrolyte interphase (SEI) formation to stabilize cell performance is a significant challenge for next-generation Li-ion battery technologies. In recent years, computational modeling has become an essential tool in providing fundamental insights into SEI properties and dynamics. However, neither atomistic nor continuum-level approaches alone can capture the complexities of SEI chemistry across all relevant length and time scales. In this work, a continuum-level model is developed that is informed by reaction mechanisms obtained from first-principle calculations. The atomistically informed continuum-level model is used to understand electrolyte degradation, including the decomposition of ethylene carbonate (EC), ethyl methyl carbonate (EMC), and fluoroethylene carbonate (FEC). The model presented here is the most chemically complex continuum-level SEI model in the literature to date. The SEI model is calibrated against experimental irreversible leakage currents and shows qualitative agreement with expected SEI growth trends. The model framework is expected to accelerate fundamental understanding of SEI formation, facilitate mechanism development feedback, and dynamically interact with experimental insights.

continuum-level model↗
DOE OSTI2022

Opportunities for Renewable Energy, Storage, Vehicle Electrification, and Demand Response in Rajasthan's Power Sector

To support the government of Rajasthan and inform state policy makers, regulators, planners, and system operators on power system trends, NREL undertook a long-term capacity expansion planning study. We used NREL's flagship capacity expansion planning tool for the power sector called the Regional Energy Deployment System India (ReEDS-India) to understand the generation and transmission needs of Rajasthan through 2050. NREL's modeling framework includes co-optimized decisions about generation, energy storage, transmission, and reserves investments needed to meet future demand while maintaining reliable electricity supply. Scenario analysis was conducted to assess a range of potential future scenarios, providing insight for planning agencies, utilities, and local stakeholders about key trends and sources of uncertainty.

29 ENERGY PLANNING, POLICY, AND ECONOMY↗
DOE OSTI2024

LYNM PE1 Pre-Experiment A Site Characterization Report

Underground chemical explosive experiments such as LYNM PE1 generate large multiphenomenological datasets, require complex site preparation and build out, and utilize cutting edge models and analysis techniques to analyze and simulate the explosion-induced signals. This wide range of outcomes makes it a necessity to thoroughly characterize the testbed in advance of experiments in a way that complements the wide suite of data being generated. Here, we present a broad overview of the site characterization work and data collection that was conducted before Experiment A, which is the first in a series of three PE1 experiments. This work includes, but is not limited to, geologic mapping, physical sample collection, analysis of material properties, geophysical borehole logging, and in-situ measurements. This information was collected by a large, dedicated team and was used to inform site construction, finalize instrumentation placement, generate Geologic Framework Models, feed pre-experiment predictions, and facilitate post-experiment data analysis

58 GEOSCIENCES↗
DOE OSTI2024

LYNM PE1 Pre-Experiment A Site Characterization Report

Underground chemical explosive experiments such as LYNM PE1 generate large multi-phenomenological datasets, require complex site preparation and build out, and utilize cutting edge models and analysis techniques to analyze and simulate the explosion-induced signals. This wide range of outcomes makes it a necessity to thoroughly characterize the testbed in advance of experiments in a way that complements the wide suite of data being generated. Here, we present a broad overview of the site characterization work and data collection that was conducted before Experiment A, which is the first in a series of three PE1 experiments. This work includes, but is not limited to, geologic mapping, physical sample collection, analysis of material properties, geophysical borehole logging, and in-situ measurements. This information was collected by a large, dedicated team and was used to inform site construction, finalize instrumentation placement, generate Geologic Framework Models, feed pre-experiment predictions, and facilitate post-experiment data analysis.

45 MILITARY TECHNOLOGY, WEAPONRY, AND NATIONAL DEF↗
DOE OSTI2023

Continuum Damage Mechanics Modeling of High-Temperature Flaw Propagation: Application to Creep Crack Growth In 316H Standardized Specimens and Nuclear Reactor Components

Predicting creep crack growth (CCG) of flaws found during operation in high-temperature alloy components is essential for assessing the remaining lifetime of those components. While defect assessment procedures are available for this purpose in design codes, these are limited in their range of applicability. This study assesses the application of a local damage-based finite-element methodology as a more general technique for the prediction of CCG at high temperatures on a variety of structural configurations. Numerical results for stainless steel 316H, which are validated against experimental data, show the promise of this approach. This integration of continuum damage mechanics (CDM) based methodologies, together with adequate inelastic models, into assessment procedures can therefore inform the characterization of CCG under complex operating conditions, while avoiding excessive conservatism. This article shows that such modeling frameworks can be calibrated to experimental data and used to demonstrate that the degree of tri-axiality ahead of a growing creep crack affects its rate of growth. The framework is also successfully employed in characterizing CCG in a realistic reactor pressure vessel geometry under an arbitrary loading condition. These results are particularly relevant to the nuclear power industry for defect assessment and inspections as part of codified practices of structural components with flaws in high-temperature reactors.

42 ENGINEERING↗
NASA NTRS2020

Systematic Phase Curve Study of Known Transiting Systems from Year One of the TESS Mission

We present a systematic phase curve analysis of known transiting systems observed by the Transiting Exoplanet Survey Satellite (TESS) during year one of the primary mission. Using theoretical predictions for the amplitude of the planetary longitudinal atmospheric brightness modulation, stellar ellipsoidal distortion and Doppler boosting, as well as brightness considerations to select targets with likely detectable signals, we applied a uniform data processing and light-curve modeling framework to fit the full-orbit phase curves of 22 transiting systems with planet-mass or brown dwarf companions, including previously published systems. Statistically significant secondary eclipse depths and/or atmospheric brightness modulation amplitudes were measured for HIP 65A, WASP-18, WASP-19, WASP-72, WASP-100, WASP-111, WASP-121, and WASP-122/KELT-14. For WASP-100b, we found marginal evidence that the brightest region of the atmosphere is shifted eastward away from the substellar point. We detected significant ellipsoidal distortion signals in the light curves of HIP 65A, TOI-503, WASP-18, and WASP-30, with HIP 65A, TOI-503 and WASP-18 also exhibiting Doppler boosting. The measured amplitudes of these signals agree with the predictions of theoretical models. Combining the optical secondary eclipse depths with previously published Spitzer 3.6 and 4.5 μm measurements, we derived dayside brightness temperatures and visible-light geometric albedos for a subset of the analyzed systems. We also calculated updated transit ephemerides combining the transit timings from the TESS light curves with previous literature values.

Ian Wong↗
DOE OSTI2025

A neural master equation framework for multiscale modeling of molecular processes: application to atomic-scale plasma processes

Plasma-surface interactions (PSI) play a crucial role in microelectronics fabrication; however, their multiscale nature and array of complex, often unknown interactions make computational modeling of PSIs extremely difficult. To this end, we propose a general neural master equation (NME) framework that uses master equations to describe the dynamics of a molecular process, wherein neural networks learned from atomistic simulations represent unknown transitions between different system states. By leveraging the physics-based structure of master equations and data-driven state transitions, the NME framework promotes generalizability and physics interpretability, and can bridge disparate length and time scales. The framework is demonstrated for multiscale modeling of Si atomic layer etching and reactive ion etching, where the learned NME-based surface kinetic models exhibit good predictive and extrapolative capabilities for predicting experimentally relevant observables as a function of process parameters. The NME-based surface kinetic models obey physical constraints, which are violated in models based on neural ordinary differential equations. The proposed NME framework for multiscale modeling of molecular processes can pave the way for the discovery of new chemistries and materials in atomic-scale plasma processes.

Chemical engineering↗
DOE OSTI2025

Phase-field modeling and experiments of dynamic fracture in single crystal quartz

Predicting the onset and characteristics of brittle fracture is important for a wide range of engineering and geological material applications. In this paper, we study important aspects of brittle fracture in α-quartz by phase-field modeling and experiments using a top-down approach. In the modeling framework, the work term in the Griffith energy balance is replaced with internal energy contributions that represent surface energy, thermal energy, and elastic strain energy stored in defects. This allows parametrization of individual energy contributions in terms of internal state variables and keeps track of energy partitioning after the onset of fracture. The path and history dependence of fracture is included in evolution laws for internal state variables, e.g., entropy evolution, while the energy remains a true potential. In the experimental part, dynamic compression experiments coupled with X-ray phase contrast imaging are performed on cube-like samples with a hole. In the top-down analysis, dynamic compression and three point bending experiments from the literature are simulated with the developed phase-field damage model. In conclusion, the fitted model highlights the strain rate, size, and stress state dependence of damage nucleation and evolution in single crystal α-quartz.

36 MATERIALS SCIENCE↗
DOE OSTI2023

Understanding local plant extinctions before it is too late: bridging evolutionary genomics with global ecology

Understanding evolutionary genomic and population processes within a species range is key to anticipating the extinction of plant species before it is too late. However, most models of biodiversity risk under global change do not account for the genetic variation and local adaptation of different populations. Population diversity is critical to understanding extinction because different populations may be more or less susceptible to global change and, if lost, would reduce the total diversity within a species. Here, two new modeling frameworks advance our understanding of extinction from a population and evolutionary angle: Rapid climate change-driven disruptions in population adaptation are predicted from associations between genomes and local climates. Furthermore, losses of population diversity from global land-use transformations are estimated by scaling relationships of species' genomic diversity with habitat area. Overall, these global eco-evolutionary methods advance the predictability – and possibly the preventability – of the ongoing extinction of plant species.

60 APPLIED LIFE SCIENCES↗
DOE OSTI2024

A comprehensive numerical investigation on spray models for Direct-Injection Spark-Ignition engines

Gasoline direct-injection spark-ignition (DISI) engines generate a large portion of their unburned hydrocarbon (UHC) and soot emissions during the cold-start phase. A predictive computational fluid dynamics (CFD) modeling framework can be used to understand the physical processes that characterize fuel spray evolution and fuel-film formation at cold start conditions, which can help to reduce engine-out particulate emissions. This study systematically evaluated spray submodels and developed a set of simulation best practices for physical-numerical submodels with the goal of enabling accurate simulations of liquid spray behavior in a DISI engine. Three comprehensive experimental datasets containing free-spray projected liquid volume (PLV), liquid volume fraction (LVF), and near-field X-ray radiography data were used to validate the simulation results and evaluate the spray submodels. Systematic analysis delved into injected parcel distribution, droplet collision, spray breakup, and evaporation via a detailed assessment of the relevant spray submodels. Moreover, the effects of turbulence models and the initial turbulent flow properties on the liquid spray evolution were examined. Based on extensive calibration efforts, a set of simulation best practices for the free spray was developed and validated against the PLV/LVF data. Simulation results indicated that the uniform distribution for parcel initialization, coupled with appropriate droplet collision submodels, provides an improved spray morphology compared to the cluster distribution. The findings also underscored the importance of calibrating the Kelvin-Helmholtz Rayleigh-Taylor (KH-RT) breakup model constants and droplet heat transfer coefficient scaling factor to achieve favorable agreement regarding measured liquid penetration and spray widths. In conclusion, this study marks a substantial stride towards accurately predicting fuel film evolution and soot formation within DISI engine performance.

ECN Spray G↗
NASA NTRS2022

Effects of Increasing the Category Resolution of the Sea Ice Thickness Distribution in a Coupled Climate Model on Arctic and Antarctic Sea Ice Mean State

Many modern sea ice models used in global climate models represent the subgrid-scale heterogeneity in sea ice thickness with an ice thickness distribution (ITD), which improves model realism by representing the significant impact of the high spatial heterogeneity of sea ice thickness on thermodynamic and dynamic processes. Most models default to five thickness categories. However, little has been done to explore the effects of the resolution of this distribution (number of categories) on sea-ice feedbacks in a coupled model framework and resulting representation of the sea ice mean state. Here, we explore this using sensitivity experiments in CESM2 with the standard 5 ice thickness categories and 15 ice thickness categories. Increasing the resolution of the ITD in a run with preindustrial climate forcing results in substantially thicker Arctic sea ice year-round. Analyses show that this is a result of the ITD influence on ice strength. With 15 ITD categories, weaker ice occurs for the same average thickness, resulting in a higher fraction of ridged sea ice. In contrast, the higher resolution of thin ice categories results in enhanced heat conduction and bottom growth and leads to only somewhat increased winter Antarctic sea ice volume. The spatial resolution of the ICESat-2 satellite mission provides a new opportunity to compare model outputs with observations of seasonal evolution of the ITD in the Arctic (ICESat-2; 2018–2021). Comparisons highlight significant differences from the ITD modeled with both runs over this period, likely pointing to underlying issues contributing to the representation of average thickness.

Madison M. Smith↗
DOE OSTI2023

Elevating zero dimensional global scaling predictions to self-consistent theory-based simulations

In this work, we have developed an innovative workflow, Stability, Transport, Equilibrium, and Pedestal (STEP)-zero-dimensional (0D), within the OMFIT integrated modeling framework. Through systematic validation against the International Tokamak Physics Activity global H-mode confinement database, we demonstrated that STEP-0D, on average, predicts the energy confinement time with a mean relative error of less than 19%. Moreover, this workflow showed promising potential in predicting plasmas for proposed fusion reactors such as the affordable, robust, compact (ARC) reactor, the European demonstration power plant (EU-DEMO), and the China fusion engineering test reactor (CFETR) indicating moderate H-factors between 0.9 and 1.2. STEP-0D allows theory-based prediction of tokamak scenarios, beginning with 0D quantities. The workflow initiates with the PRO-create module, generating physically consistent plasma profiles and equilibrium using the same 0D quantities as the IPB98(y,2) confinement scaling. This sets the starting point for the STEP module, which further iterates between theory-based physics models of equilibrium, core transport, and pedestal to yield a self-consistent solution. Given these attributes, STEP-0D not only improves the accuracy of predicting plasma performance but also provides a path toward a novel fusion power plant design workflow. When integrated with engineering and costing models within an optimization, this new approach could eliminate the iterative reconciliation between plasma models of varying fidelity. This potential for a more efficient design process underpins STEP-0D's significant contribution to future fusion power plant development.

70 PLASMA PHYSICS AND FUSION TECHNOLOGY↗
DOE OSTI2025

High-resolution climate model datasets for energy infrastructure planning in a renewable-dependent future

Electrification and renewables deployment efforts are amplifying the interdependence of the climate and energy systems. Increases in climate model resolution, which is now approaching that of reanalysis datasets and operational weather forecast models, present a unique opportunity to use future climate projections for energy infrastructure planning. In this Perspective, we review recent developments in high-resolution climate modeling, which have been driven by increased computing power and advanced software tools. We then look ahead to discuss how high-resolution climate data can be used to plan for a renewable-dependent future, and envision a unified climate-energy model framework that captures the two-way feedbacks between these interdependent systems.

climate change↗
NASA NTRS2020

Description and Evaluation of the Specified-Dynamics Experiment in the Chemistry-Climate Model Initiative

We provide an overview of the REF-C1SD specified-dynamics experiment that was conducted as part of phase 1 of the Chemistry-Climate Model Initiative (CCMI). The REF-C1SD experiment, which consisted of mainly nudged general circulation models (GCMs) constrained with (re)analysis fields, was designed to examine the influence of the large-scale circulation on past trends in atmospheric composition. The REF-C1SD simulations were produced across various model frameworks and are evaluated in terms of how well they represent different measures of the dynamical and transport circulations. In the troposphere there are large (~40 %) differences in the climatological mean distributions, seasonal cycle amplitude, and trends of the meridional and vertical winds. In the stratosphere there are similarly large (~50 %) differences in the magnitude, trends and seasonal cycle amplitude of the transformed Eulerian mean circulation and among various chemical and idealized tracers. At the same time, interannual variations in nearly all quantities are very well represented, compared to the underlying reanalyses. We show that the differences in magnitude, trends and seasonal cycle are not related to the use of different reanalysis products; rather, we show they are associated with how the simulations were implemented, by which we refer both to how the large-scale flow was prescribed and to biases in the underlying free-running models. In most cases these differences are shown to be as large or even larger than the differences exhibited by free-running simulations produced using the exact same models, which are also shown to be more dynamically consistent. Overall, our results suggest that care must be taken when using specified-dynamics simulations to examine the influence of large-scale dynamics on composition.

Clara Orbe↗
NASA NTRS2021

Improved Constraints on Global Methane Emissions and Sinks Using δ13C-CH4

We study the drivers behind the global atmospheric methane (CH4) increase observed after 2006. Candidate emission and sink scenarios are constructed based on proposed hypotheses in the literature. These scenarios are simulated in the TM5 tracer transport model for 1984–2016 to produce three-dimensional fields of CH4 and δ13C-CH4, which are compared with observations to test the competing hypotheses in the literature in one common model framework. We find that the fossil fuel (FF) CH4 emission trend from the Emissions Database for Global Atmospheric Research 4.3.2 inventory does not agree with observed δ13C-CH4. Increased FF CH4 emissions are unlikely to be the dominant driver for the post-2006 global CH4 increase despite the possibility for a small FF emission increase. We also find that a significant decrease in the abundance of hydroxyl radicals (OH) cannot explain the post-2006 global CH4 increase since it does not track the observed decrease in global mean δ13C-CH4. Different CH4 sinks have different fractionation factors for δ13C-CH4, thus we can investigate the uncertainty introduced by the reaction of CH4 with tropospheric chlorine (Cl), a CH4 sink whose abundance, spatial distribution, and temporal changes remain uncertain. Our results show that including or excluding tropospheric Cl as a 13 Tg/year CH4 sink in our model changes the magnitude of estimated fossil emissions by ∼20%. We also found that by using different wetland emissions based on a static versus a dynamic wetland area map, the partitioning between FF and microbial sources differs by 20 Tg/year, ∼12% of estimated fossil emissions.

X. Lan↗