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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 91 records · Page 5
All sourcesNASA NTRSDOE OSTI
DOE OSTI2024

REDOTHERM (Redox Countercurrent Thermodynamic Limits Model) [SWR-24-88]

REDOTHERM is an open-source, MATLAB-based thermodynamic modeling framework developed to evaluate the performance of redox-active materials for water (H2O) and carbon dioxide (CO2) splitting. It includes models of all major unit operations and supports comparative analysis of different redox-active material candidates. The model is tailored for systems of moving oxide under a parallel/cocurrent flow (PF) and countercurrent flow (CF) configurations. Unvalidated mixed flow reactor (MFR, also known as CSTR) model is also included as an optional addition.

Lidor, Alon [National Renewable Energy Laboratory ↗
DOE OSTI2025

PRIME: Protein Representation Inference for Mutation Evaluation

Protein language machine learning models built upon existing ESM-2 model developed by Evolutionary Scale (evolutionaryscale.ai) and an in-house protein language model based on the BERT model developed by Google. The code also includes model training scripts and saved checkpoints from our own training using publicly available SARS-CoV-2 protein sequences.

Gibson, Kaetlyn [Los Alamos National Lab]↗
DOE OSTI2025

Computational Modeling of Molten Salt Infiltration and Oxidation in Nuclear Graphite

Graphite is utilized as a moderator and reflector in advanced nuclear reactor designs due to its high thermal conductivity, neutron moderation properties, and resistance to radiation damage. However, its longterm performance and reliability are challenged by degradation mechanisms such as molten salt infiltration in molten salt reactors (MSRs) and oxidation in gas-cooled reactors (GCRs). These mechanisms can compromise the structural integrity and operational lifetime of graphite components, necessitating a more detailed assessment of their physical behavior. This report focuses on the development of computational models for molten salt infiltration and oxidation of graphite to aid the design and performance analysis of graphite components. For molten salt infiltration, a computational framework is developed that couples incompressible Navier-Stokes and phase-field model to simulate the penetration of molten salt into graphite?s interconnected pore structure. Initial model verification is performed using two-phase flows in two dimensions, demonstrating the models ability to capture fundamental physical behavior and agree with analytical solution. This framework is then applied to a realistic IG110 nuclear graphite , where a computed tomography extracted pore geometry is used to analyse the infiltration behavior of FLiNaK molten salt. This model provides insights into how the microstructure and other relevant parameters influence the transport pathways of molten salt into graphite, potentially offering a means to rapidly evaluate a graphite grade?s resistance to infiltration. For oxidation, the report details pore-scale mass and heat transport models, describing the diffusion of gases, reaction kinetics, and thermal effects. Additionally, this report highlights inconsistencies in the existing volume-averaged macroscopic model, particularly in upscaling of reaction kinetics and flux terms, and surface to volume transformations. These inconsistencies suggest that current formulations may not accurately capture the experimentally observed graphite oxidation process, highlighting the need for improved model development. This work advances the development of physics-based computational models for graphite degradation, contributing to improved predictive models for next-generation nuclear reactor designs. Future efforts will focus on refining the infiltration model to address non-physical behaviors and enhance its robustness. Additionally, for oxidation, further studies will employ the principles of volume averaging to rigorously derive the upscaled equations, potentially in collaboration with subject matter experts.

Computational Modeling of Molten Salt Infiltration↗
DOE OSTI2024

Coupled Multiphysics Modeling of Lithium-Ion Batteries for Automotive Crashworthiness Applications

Considerable advances have been made in battery safety models, but achieving predictive accuracy across a wide range of conditions continues to be challenging. Interactions between dynamically evolving mechanical, electrical, and thermal state variables make model prediction difficult during mechanical abuse scenarios. In this study, we develop a physics-based modeling approach that allows for choosing between different mechanical and electrochemical models depending on the required level of analysis. We demonstrate the use of this approach to connect cell-level abuse response to electrode-level and particle-level transport phenomena. A pseudo-two-dimensional model and simplified single-particle models are calibrated to electrical-thermal cycling data and applied to mechanically induced short-circuit scenarios to understand how the choice of electrochemical model affects the model prediction under abuse scenarios. These models are implemented using user-defined subroutines on ls-dyna finite element software and can be coupled with existing automotive crash safety models.

analysis and design of components↗
DOE OSTI2025

Gas-Cooled High-Temperature Pebble-Bed Reactor Reference Plant Model Updates

This work presents the latest improvements to, and investigations performed with, the pebble-bed high-temperature gas-cooled reactor (PB-HTGR) reference plant models for the United States Nuclear Regulatory Commission. These models serve as the foundation for the future development of detailed design evaluation models based on license applications. The reference plant models have been developed with the Comprehensive Reactor Analysis Bundle, or BlueCRAB, which is the code suite proposed for non-light-water reactor systems safety analysis. It incorporates various simulation tools developed by the Nuclear Energy Advanced Modeling and Simulation program, including the Griffin code for reactor physics, the Pronghorn and SAM codes for core thermal fluids, the BISON code for solid conduction and fuel performance, and the SAM code for system analysis. The primary objective of the work that was performed was to assess BlueCRAB’s level of readiness for modeling a PB-HTGR. To do so, we first developed numerical models in BlueCRAB that include the key physics for this technology to ensure an adequate level of fidelity for modeling PB-HTGR core performance and for performing multiphysics simulations for equilibrium core conditions and different accident scenarios. Then we simulated transient scenarios, including depressurized and pressurized loss of forced cooling accidents, over-cooling, and control rod withdrawal events with delayed and prompt supercritical reactivity insertions. The analysis in this report includes comparisons of the 2D thermal fluid porous media models in Pronghorn and SAM, and comparisons of coupled SAM/Griffin/SAM and coupled Pronghorn/Griffin for depressurized and pressurized loss of forced cooling, over-cooling, and control rod withdrawal events. In addition, we compare 3D, 2D, and 0D/PKE neutronic models for the two control rod withdrawal scenarios with coupled Pronghorn/Griffin. The comparisons show that the BlueCRAB models lead to physically intuitive solutions for the scenarios examined. The changes in the various scalar and vector fields, such as neutron flux, power, temperature, density, pressure, and velocity, are within the expected ranges, and their distributions can be explained by the system response of the transients and the geometric and material variations. Several comparisons suggest that the porous media models in Pronghorn and SAM can lead to similar solutions, even though they are based on different methodologies. This work further highlights the need for flexible tools with various levels of fidelity to cover the breadth and depth of needs that may arise in future technical evaluations of the PB-HTGR. We believe that the BlueCRAB capabilities will be a significant asset for confirmatory analyses in order to resolve important safety questions.

22 GENERAL STUDIES OF NUCLEAR REACTORS↗
DOE OSTI2026

A Parallel Kinetic Model for Surface and Bulk Charge Storage in ε -MnO 2 Pseudocapacitors

Pseudocapacitive materials such as manganese dioxide (MnO 2 ) are attractive for energy storage applications due to their ability to combine the fast kinetics of capacitors with the higher energy density of battery-type systems. However, the electrochemical behavior of MnO 2 remains difficult to interpret mechanistically, in part because existing models often fail to distinguish between surface-based redox processes and bulk intercalation mechanisms. In this work, we develop a physics-based model that represents MnO 2 pseudocapacitance as a linear combination of two independent, parallel electrochemical processes: (i) the surface or near-surface redox storage and (ii) lithium ion intercalation into the bulk material. These two processes are treated with distinct kinetic and thermodynamic parameters and are assumed to proceed independently. The total measured current is assumed to be the sum of these two partial currents. We validate the model using rate-dependent cyclic voltammetry experiments, demonstrating that it captures key trends and provides physically interpretable parameters reflecting the relative contributions of surface and bulk processes. By enabling a clear separation between these mechanisms, the model offers a useful framework for analyzing pseudocapacitive materials and can guide the rational design of high-performance energy storage electrodes.

Energy - Storage↗
DOE OSTI2026

Multi‐Scale Model‐Informed Deep Learning for Plasma‐Nanoparticle Interaction

The Overarching Goal of this proposed research is to understand and quantitively determine the interactions between non-thermal plasma (hot electrons, reactive radicals, vibrationally excited species) and surface reactions on influencing the activity and selectivity of the desired reactions via developing multi-scale model informed deep learning algorithm. Investigating non-thermal plasma-surface interaction is feasible due to the low bulk temperature in the discharge region. To investigate the role of plasma-nanoparticle interaction on enhancing the reaction kinetics, we will focus on ammonia cracking to generate clean hydrogen over earth-abundant, non-critical metallic nanoparticles, which is of great significance for decarbonization. We hypothesize that (1) reactive radicals interacting with surface reaction species via Eley–Rideal mechanism will significantly lower the energetics of the potential rate-limiting step of nitrogen formation; (2) the surface will be charged heterogeneously under non-thermal plasma conditions and the charged site will lower the energetics of ammonia cracking through Langmuir– Hinshelwood mechanism; (3) vibrationally excited ammonia will further promote the initial N-H bond cleavage. To access the hypothesis, we will (1) reveal the surface charge effects on tunning the reaction energetics via interpretable, physics-informed deep learning accelerated density functional theory (DFT) calculations; (2) determine the reactive radicals interacting with surface reaction species on tuning the reaction energetics via DFT; (3) reveal the surface charge effects on tunning the reaction energetics via DFT and deep learning models, (4) quantify how vibrationally excited species, reactive radicals, and surface charging effects on enhancing the catalysis via developing DFT-based microkinetic modeling (MKM) and active learning. Deep and active learning of plasma-nanoparticle interactions effects on enhancing ammonia cracking to generate hydrogen represents a new paradigm for designing high performance plasma materials. The fundamental science of how plasma-nanoparticle interactions will change the plasma kinetics and will improve the energy efficiency for decarbonization and sustainability. The interpretable and physics-informed machine learning model will accelerate low temperature plasma chemistry and material discovery with physics rules and model interpretation.

32 ENERGY CONSERVATION, CONSUMPTION, AND UTILIZATI↗
DOE OSTI2025

LASSO for CALPHAD Model Selection Enables Data-Efficient Thermodynamic Modeling: An Application in Thermochemical Hydrogen Production Materials

Phenomenological CALPHAD (CALculation of PHAse Diagrams) models, widely used for multicomponent materials, often contain a considerable number of parameters and require fitting using data from a relatively small number of experimental measurements or theoretical calculations. Sometimes these parameters are introduced for the purpose of improving model fits but without clear physical justification, which leads to overparametrized models with poor generalization performance. Automated approaches for optimal model selection based on the available data therefore become critical. Here, in this work, a least absolute shrinkage and selection operator (LASSO)-based approach is developed for model selection by leveraging the linearity of the CALPHAD model with respect to its parameters to convert the model selection and fitting to a LASSO minimization problem. We demonstrate its utility for thermodynamic modeling of thermochemical hydrogen (TCH) production materials using lanthanum strontium manganite (LSM) as an example. Various TCH-relevant properties, including oxygen stoichiometry as a function of oxygen partial pressure, enthalpy of reduction, and entropy of reduction, are successfully predicted with reasonable accuracy using a minimal set of model parameters. Importantly, the model selection and fitting involve minimal human decision; it can therefore be applied to high-throughput DFT defect calculations and yield efficient workflows for TCH material modeling and optimization.

CALPHAD↗
DOE OSTI2025

Reliability Analysis of Power Grids Considering Component Failures of Variable Energy Resources

This paper proposes an improved model for the reliability assessment of power systems considering component failures of variable energy resources (VER). The inherent intermittency of VER such as solar photovoltaic (PV) and wind farms, along with their susceptibility to component failures, present significant challenges to reliable system operation. These issues, combined with power grid operation and network constraints, complicate the reliable operation of VER-integrated power systems. Here, to address these concerns, this paper introduces a reliability assessment framework that considers VER input variability, its impact on component availability, and their resulting impact on overall system reliability. Stochastic models based on discrete Markov processes are developed to incorporate variable irradiance, wind speeds, and their effects on PV and wind component failure rates. A next-event and state transition-based approach is then developed to integrate the stochastic models into a mixed-timing sequential Monte Carlo simulation framework for composite reliability assessment. Case studies on the RTS-GMLC system demonstrate the effectiveness of the proposed model in evaluating the reliability of VER-integrated systems.

Pandit, Dilip [Sandia National Laboratories (SNL-N↗
DOE OSTI2025

Scalability analysis of heavy-duty gas turbines using data-driven machine learning

With the increasing integration of variable renewable energy sources into power systems, the role of flexible power generation technologies like gas turbines (GT) in rapid grid balancing remains crucial. This sustained importance underscores the need for scaled and precise modeling of GT to ensure effective integration within evolving energy frameworks. While physics-driven GT models integrate thermodynamics, fluid dynamics, and combustion principles, they often rely on approximate mathematical representations to accommodate scaling that may not capture the actual complex dynamics for GTs and inertial effects associated to GTs with different ratings. In this study, a data-driven model is proposed using machine learning (ML) techniques to conduct GT scalability analysis and performance evaluation with high accuracy. The ML model, trained on data from various operating conditions and performance parameters, aims to uncover intricate relationships and patterns, resembling GT characteristics at different scales (ratings). The model is developed to capture complex system interaction and to adapt to changing operational scenarios at different capacities, providing valuable insights of power system dynamics. In this study, the real-time digital simulator platform was employed to generate training data for the ML model and assess its dynamic characteristics. The ultimate objective was to develop a detailed modeling framework based on governing equations and data-driven ML capable of predicting key performance indicators, in thermal systems such as GTs, including power output, speed, fuel consumption, and exhaust temperature under diverse operating conditions at different scales. The developed ML framework demonstrated high accuracy, with mean relative errors for GT power prediction, reference speed, exhaust temperature, and compressor pressure ratio (CPR) parameters consistently below 0.1% across typical load fluctuation scenarios. Maximum deviations were limited to approximately 0.5 K for exhaust temperature and 0.009 for CPR, underscoring the model’s ability to replicating dynamic GT behavior with high precision. The adaptability of the ML model enables its application across diverse operational conditions and its extension to other thermal systems. By leveraging advanced ML techniques, this study presents a robust and scalable modeling framework that enhances GT simulation precision, facilitating improved integration into evolving power systems.

24 POWER TRANSMISSION AND DISTRIBUTION↗
DOE OSTI2025

Coupled Lake‐Atmosphere‐Land Physics Uncertainties in a Great Lakes Regional Climate Model

Abstract This study develops a surrogate‐based method to assess the uncertainty within a convective permitting integrated modeling system of the Great Lakes region, arising from interacting physics parameterizations across the lake, atmosphere, and land surface. Perturbed physics ensembles of the model during the 2018 summer are used to train a neural network surrogate model to predict lake surface temperature (LST) and near‐surface air temperature (T2m). Average physics uncertainties are determined to be 1.5C for LST and T2m over land, and 1.9C for T2m over lake, but these have significant spatiotemporal variations. We find that atmospheric physics parameterizations alone are the dominant sources of uncertainty (45%–53%), while lake and land parameterizations account for 33% and 38% of the uncertainty of LST and T2m over land respectively. Interactions of atmosphere physics parameterizations with those of the land and lake contribute to an additional 13%–17% of the total variance. LST and T2m over the lake are more uncertain in the deeper northern lakes, particularly during the rapid warming phase that occurs in late spring/early summer. The LST uncertainty increases with sensitivity to the lake model's surface wind stress scheme. T2m over land is more uncertain over forested areas in the north, where it is most sensitive to the land surface model, than the more agricultural land in the south, where it is most sensitive to the atmospheric planetary boundary and surface layer scheme. Uncertainty also increases in the southwest during multiday temperature declines with higher sensitivity to the land surface model.

54 ENVIRONMENTAL SCIENCES↗
DOE OSTI2025

Observer-Based Nonlinear Control Scheme to Reduce Oscillations and Zero Crossing in Skid-Steer Vehicles

Motion sickness is a common condition experienced by drivers of skid-steer vehicles, primarily caused by zero crossing and oscillations in undamped systems. This study proposes an observer-based nonlinear control scheme to reduce transient oscillations and zero-crossing phenomena in skid-steer vehicles, thereby potentially alleviating motion sickness. Reducing transient oscillations and zero crossing in the transient response may alleviate motion sickness. A nonlinear damping controller is designed to improve transient response by reducing oscillations and zero-crossing. To design the controller, a reduced-order kinematic model based on coordinate transformation is developed. This transformation not only converts the system modeling into a controllable form but also enhances control performance. Modeling error is addressed by considering the distance between the center of the vehicle and the sensor location. Despite these improvements, model uncertainties and external disturbances remain, which may degrade control performance. To ensure robustness and estimate such disturbances, a high-order sliding mode observer (HOSMO) is incorporated. The effectiveness of the proposed method is validated through MATLAB/Simulink and TruckMaker simulations. From the simulation results, it was shown that the proposed method reduced the mean squared error of the tracking error to within 10 % compared to the state feedback controller with the HOSMO.

Seo, Jiwon [Chung-Ang University, Seoul (Korea, Re↗
DOE OSTI2025

Development and assessment of hierarchical multi-reward reinforcement learning based potential for silicene with state-of-the-art models

We develop a new interatomic force field for Silicene, a 2D material with a buckled hexagonal lattice structure with high polymorphism. We introduce new parameterizations of a Tersoff model using a hierarchical multi-reward reinforcement learning (RL) methodology coupled with a continuous Monte Carlo Tree Search optimization. Our model significantly outperforms existing methods by enhancing the accuracy of predictions for the structural and thermodynamic properties of seven silicene polymorphs-including structure, energy, equation of state, elasticity, and phonon dispersion-when compared to established models. We further make a comprehensive comparison of the various models in predicting the mechanical and thermal properties of silicene. We trace the origin of the improved performance to the description of the angular dependence in the bond-order term, suggesting that modifying the angular terms in short-range models is essential to capture the structural diversity in low dimensional systems.

2D materials↗
DOE OSTI2024

CI/CD Efforts for Validation, Verification and Benchmarking OpenMP Implementations

Software developers must adapt to keep up with the changing capabilities of platforms so that they can utilize the power of High-Performance Computers (HPC), including exascale systems. OpenMP, a directive-based parallel programming model, allows developers to include directives to existing C, C++, or Fortran code to allow node level parallelism without compromising performance. This paper describes our CI/CD efforts to provide easy evaluation of the support of OpenMP across different compilers using existing testsuites and benchmark suites on HPC platforms. Our main contributions include (1) the set of a Continuous Integration (CI) and Continuous Development (CD) workflow that captures bugs and provides faster feedback to compiler developers, (2) an evaluation of OpenMP (offloading) implementations supported by AMD, HPE, GNU, LLVM, and Intel, and (3) evaluation of the quality of compilers across different heterogeneous HPC platforms. With the comprehensive testing through the CI/CD workflow, we aim to provide a comprehensive understanding of the current state of OpenMP (offloading) support in different compilers and heterogeneous platforms consisting of CPUs and GPUs from NVIDIA, AMD, and Intel.

Jarmusch, Aaron↗
DOE OSTI2025

Fluoride-Cooled High-Temperature Pebble-Bed Reactor Reference Plant Model Updates

This work presents the latest improvements to, and investigations performed with, the Fluoride-Cooled High-Temperature Pebble-Bed Reactor reference plant models for the United States Nuclear Regulatory Commission. These models, developed with the Comprehensive Reactor Analysis Bundle, or BlueCRAB, serve as the foundation for the future development of detailed design evaluation models based on license applications. BlueCRAB is the code suite proposed for non-light-water reactor systems safety analyses, and it incorporates various simulation tools developed by the Nuclear Energy Advance Modeling and Simulation program, including the Griffin code for reactor physics, the Pronghorn and SAM codes for core thermal fluids, the BISON code for solid conduction and fuel performance, and the SAM code for system analysis. The primary objective of this work is to assess the level of readiness of BlueCRAB for modeling fluoride-cooled high-temperature pebble-bed reactors. We first developed numerical models in BlueCRAB that include the key physics for this technology, ensuring an adequate level of fidelity for modeling the core performance during accident scenarios. This was followed by simulation of transient scenarios, two loss-of-forced-cooling events (one protected and one unprotected), and two control rod withdrawal events (one delayed and one prompt supercritical reactivity insertion). The analysis includes comparisons between the 2-D thermal fluid porous media models in Pronghorn and SAM, comparisons between coupled Pronghorn-Griffin and coupled SAM-Griffin models for two loss-of-forced cooling events and one control rod withdrawal event, and comparisons between SAM single-solve and domain-overlapping approaches for multi-scale thermal fluid coupling. In addition, we performed comparisons between 3-D, 2-D, and 0-D neutronic models for the two control rod withdrawal scenarios with Pronghorn-Griffin. The results show that the BlueCRAB models led to physically intuitive solutions for the scenarios examined. The changes in the various scalar and vector fields such as the neutron flux, power, temperatures, densities, pressures, and velocities are all within the expected ranges, and their distributions can be explained from the system response of the transients and the geometric and material variations. Several comparisons suggest that the porous media models in Pronghorn and SAM can lead to similar solutions, even though they are based on different methodologies. The simulations demonstrate that there are differences between the various levels of fidelity, and it is advisable to have flexible tools that can cover the breadth and depth of needs that may arise in future technical evaluations. We believe that BlueCRAB’s capabilities represent a significant asset for confirmatory analyses aimed at resolving important safety questions.

22 GENERAL STUDIES OF NUCLEAR REACTORS↗
DOE OSTI2024

Development of a Cure Model for Unsaturated Polyester Resin Systems Based on Processing Conditions

Unsaturated polyester resin (UPR) systems are extensively used in composite materials for applications in the transportation, marine, and infrastructure sectors. There are continually evolving formulations of UPRs that need to be evaluated and optimized for processing. Differential Scanning Calorimetry (DSC) provides valuable insight into the non-isothermal and isothermal behavior of UPRs within a prescribed temperature range. In the present work, non-isothermal DSC tests were carried out between temperatures of 0.0 °C and 250 °C, through different heating and cooling ramp rates. The isothermal DSC tests were carried out between 0.0 and 170 °C. The instantaneous rate of cure of the tested temperatures were measured. The application of an autocatalytic model in a calculator was used to simulate curing behaviors under different processing conditions. As the temperature increased from 10 °C up to 170 °C, the rate of cure reduced, and the heat of reaction increased. The simulated cure behavior from the DSC data showed that the degree of cure (α) maximum value of 71.25% was achieved at the highest heating temperature of 85 °C. For the low heating temperature, i.e., 5 °C, the maximum degree of cure (α) did not exceed 12% because there was not enough heat to activate the catalyst to crosslink further.

Polymer Science↗