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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 OSTI2025

Microreactor Automated Control System - Digital Twin Models and Advanced Control Systems Updates

Automation of control systems is expected to be important in the economic and safe operation of microreactors. Therefore, there is a need to develop and demonstrate automated control for microreactors, along with the development of testbeds for this purpose. This report provides updates on the status of a nonnuclear microreactor automated control system (MACS)—a real-time, hardware-in-the-loop testbed for non-nuclear testing of microreactor control system automation. A real-time hardware-in-the-loop testbed incorporates the realistic dynamics of physical systems into control system development and testing. The collaborative effort between Oak Ridge National Laboratory (ORNL) and Idaho National Laboratory (INL) resulted in the development of a prototypic microreactor plant-level digital twin that includes the reactor and a balance of plant system. Advanced control strategies were incorporated to demonstrate testing of control automation solutions. The gRPC communication protocol, which was implemented in the hardware-in-the-loop testbed by INL, was coupled to a digital twin model developed using the TRANsient Simulation Framework of Reconfigurable Models (TRANSFORM) library in Modelica. This digital twin simulation was tested with the ViBRANT hardware for realistic feedback and visual representation of control action in real time. A modular Python client structure was developed to manage functional mock-up unit-based simulation and real-time gRPC communication. Hardware-in-the-loop testing indicated that the modeled reactor—a natural-convection, molten-salt coolant loop configuration—responds well to control of drum positioning for modulation of reactor core power, as well as system-level control and downstream demand changes. Ongoing research is focused on integrating additional control algorithms that utilize data from newly included sensors within the MACS hardware testbed, as well as demonstrating and assessing the performance of the different automated control algorithms on multiple additional operational scenarios.

22 GENERAL STUDIES OF NUCLEAR REACTORS↗
DOE OSTI2025

Development and evaluation of a new 4DEnVar-based weakly coupled ocean data assimilation system in E3SMv2

The development, implementation, and evaluation of a new weakly coupled ocean data assimilation (WCODA) system for the fully coupled Energy Exascale Earth System Model version 2 (E3SMv2) utilizing the four-dimensional ensemble variational (4DEnVar) method are presented in this study. The 4DEnVar method, based on the dimension-reduced projection four-dimensional variational (DRP-4DVar) approach, replaces the adjoint model with the ensemble technique, thereby reducing computational demands. Monthly mean ocean temperature and salinity data from the EN4.2.1 reanalysis are integrated into the ocean component of E3SMv2 from 1950 to 2021 with the goal of providing realistic initial conditions for decadal predictions and predictability studies. The performance of the WCODA system is assessed using various metrics, including the reduction rate of the cost function, root mean square error (RMSE) differences, correlation differences, and model biases. Results indicate that the WCODA system effectively assimilates the reanalysis data into the climate model, consistently achieving negative reduction rates of the cost function and notable improvements in RMSE and correlation across various ocean layers and regions. Significant enhancements are observed in the upper ocean layers across the majority of global ocean regions, particularly in the north Atlantic, north Pacific, and Indian Ocean. Model biases in sea surface temperature and salinity are also substantially reduced. For sea surface temperature, cold biases in the north Pacific and north Atlantic are diminished by about 1–2 °C, and warm biases in the Southern Ocean are corrected by approximately 1.5–2.5 °C. In terms of salinity, improvements are observed with bias reductions of about 0.5–1 psu in the north Atlantic and north Pacific and up to 1.5 psu in parts of the Southern Ocean. The ultimate goal of the WCODA system is to advance the predictive capabilities of E3SM for subseasonal to decadal climate predictions, thereby supporting research on strategic energy-sector policies and planning.

54 ENVIRONMENTAL SCIENCES↗
DOE OSTI2025

Geothermal Power Systems Analysis: Outcome of Industry Stakeholders Workshop

Geothermal cost and performance evaluation implemented via techno-economic assessment (TEA) modeling is critical for the U.S. Department of Energy (DOE) and other geothermal industry stakeholders in assessing the current state of geothermal technologies and to identify existing hurdles to commercially viable geothermal development. The Geothermal Electricity Technology Evaluation Model (GETEM) is a major TEA tool used in estimating the economic feasibility and levelized cost of energy (LCOE) of conventional hydrothermal systems and enhanced geothermal systems (EGS). Since 2021, GETEM has been transitioning from an intricate spreadsheet model to a user-friendly tool within the System Advisor Model (SAM) developed by the National Renewable Energy Laboratory (NREL). Apart from enabling an expanded visibility of the geothermal model among other renewable resources, having GETEM in SAM has the advantage of simulation automation, better usability, updates tracking, active user inputs/feedback, and extended financial modeling. GETEM is used in developing supply curves for NREL's Annual Technology Baseline (ATB), which provides inputs to the Renewable Energy Potential (reV) and the Regional Energy Deployment System (ReEDS) models. The geothermal module in NREL's reV model assesses the geothermal energy potential in the conterminous United States by defining the geospatial intersection of geothermal resources with existing grid infrastructure within the constraint of land use characteristics. The ReEDS model is a capacity expansion model used for simulating the long-term build-out and operation of the U.S. generation and transmission system based on current energy costs and policies. To ensure enhanced representation of current industry trends in our model transitions and development, we organized a two-day virtual workshop to elicit geothermal industry stakeholder input and recommendations on our current approaches and assumptions on techno-economic, resource assessment, and deployment scenarios modeling of geothermal technologies. Participants included developers, operators, investors, regulatory agencies, system modelers, national laboratory researchers, consultants, and other stakeholders. In this workshop, we gained stakeholder insights on current geothermal plant performance (i.e., capacity factors), updated drilling costs and learning curves, and next-generation technologies such as closed-loop and superhot rock geothermal. Other outcomes from this workshop and its impact on future geothermal development feasibility, resource availability, and capacity expansion studies are compiled and discussed.

annual technology baseline↗
DOE OSTI2024

Geothermal Power Systems Analysis: Outcome of Industry Stakeholders Workshop: Preprint

Geothermal cost and performance evaluation implemented via technoeconomic assessment (TEA) modeling is critical for the Department of Energy (DOE) and other geothermal industry stakeholders in assessing the current state of geothermal technologies and to identify existing hurdles to commercially viable geothermal development. The Geothermal Electricity Technology Evaluation Model (GETEM) is a major TEA tool used in estimating the economic feasibility and levelized cost of energy (LCOE) of conventional hydrothermal systems and enhanced geothermal systems (EGS). Since 2021, GETEM has been transitioning from an intricate spreadsheet model to a user-friendly tool within the System Advisor Model (SAM) developed by the National Renewable Energy Laboratory (NREL). Apart from enabling an expanded visibility of the geothermal model among other renewable resources, having GETEM in SAM has the advantage of simulation automation, better usability, updates tracking, active user inputs/feedback, and extended financial modeling. GETEM is used in developing supply curves for the Annual Technology Baseline (ATB). The ATB data are inputs to the Renewable Energy Potential (reV) and the Regional Energy Deployment System (ReEDS) models. The geothermal module in NREL’s reV model assesses the geothermal energy potential in the conterminous United States by defining the geospatial intersection of geothermal resources with existing grid infrastructure within the constraint of land use characteristics. The ReEDS model is a capacity expansion model used for simulating the long-term build-out and operation of the US generation and transmission system based on current energy costs and policies. To ensure enhanced representation of current industry trends in our model transitions and development, we organized a two-day virtual workshop to elicit geothermal industry stakeholder input and recommendations on our current approaches and assumptions on technoeconomic, resource assessment, and deployment scenarios modeling of geothermal technologies. Participants included developers, operators, investors, regulatory agencies, system modelers, national laboratory researchers, consultants, and other stakeholders. In this workshop, we gained stakeholder insights on current geothermal plant performance (i.e., capacity factors), updated drilling costs and learning curves, and next generation technologies such as closed loop and superhot rock geothermal. Other outcomes from this workshop and its impact on future geothermal development feasibility, resource availability, and capacity expansion studies are compiled and discussed.

Annual Technology Baseline↗
DOE OSTI2025

Projection-based multifidelity linear regression for data-scarce applications

Surrogate modeling for systems with high-dimensional quantities of interest remains challenging, particularly when training data are costly to acquire. This work develops multifidelity methods for multiple-input multiple-output linear regression targeting data-limited applications with high-dimensional outputs. Multifidelity methods integrate many inexpensive low-fidelity model evaluations with limited, costly high-fidelity evaluations. We introduce two projection-based multifidelity linear regression approaches with linear and nonlinear features that leverage principal component basis vectors for dimensionality reduction and combine multifidelity data through: (i) a direct data augmentation using low-fidelity data, and (ii) a data augmentation incorporating explicit linear corrections between low-fidelity and high-fidelity data. The data augmentation approaches combine high-fidelity and low-fidelity data into a unified training set and train the linear regression model through weighted least squares with fidelity-specific weights. We introduce a proximity-based weighting scheme with automatic weight selection strategy through cross-validation. Here, the proposed multifidelity linear regression methods are demonstrated on approximating the surface pressure field of a hypersonic vehicle in flight and the temperature field on an aircraft disc braking system. In an ultra low-data regime of no more than twelve high-fidelity samples, multifidelity linear regression achieves approximately 2% – 12% improvement in median accuracy and a higher R 2 score relative to single-fidelity methods at comparable computational cost.

data augmentation↗
DOE OSTI2025

Evaluating probabilistic deep learning methods for uncertainty quantification of temperature downscaling

Deep learning (DL) has emerged as a promising tool for downscaling coarse-resolution climate data to high-resolution outputs, enabling improved regional climate predictions. A critical aspect of DL-based downscaling is the incorporation of uncertainty quantification (UQ), which enhances the interpretability and reliability of predictions—key factors for climate risk assessment and decision-making. This study develops a DL model to downscale 2 m temperature across the contiguous United States using reanalysis datasets. We systematically evaluate three epistemic UQ methods—deep ensembles (DEns), Monte Carlo dropout (MCD), and Flipout—based on their probabilistic accuracy, downscaling performance, sensitivity to geographical features, and computational efficiency. Results indicate that MCD generally outperforms Flipout and DEns in terms of calibration and downscaling accuracy. However, DEns demonstrate lower calibration errors in coastal regions, indicating its higher confidence within these areas. Flipout, in contrast, is more sensitive to elevation gradients and exhibits higher calibration errors in mountainous regions. Hence, the choice of UQ method for this task depends on the specific requirements of the application. For applications that prioritize overall calibration, downscaling accuracy, and computational efficiency, MCD is a strong candidate. These findings highlight the importance of selecting UQ methods based on application-specific requirements, such as geographical context and computational constraints. By addressing the trade-offs between UQ methods, this study provides actionable insights for improving the reliability, scalability, and utility of DL-based downscaling in climate science.

Environmental sciences↗
DOE OSTI2024

datacenterCoolingModel

ExaDigiT is a framework for developing comprehensive digital twins of liquid-cooled supercomputers, which has three main modules: (1) a python-based Resource Allocator and Power Simulator (RAPS), (2) a Modelica-based Thermo-Fluidic cooling model, and (3) a C++-based augmented reality model built on Unreal Engine 5. The Modelica-based cooling model is primarily built-on the open-source Transient Simulation Framework of Reconfigurable Models (TRANSFORM) library and the open-source autocsm library. The library follows the templating architecture developed in the TRANSFORM and the autocsm libraries. This tool can be easily extended to model other Frontier-like liquid cooled supercomputers.

Kumar, Vineet [Oak Ridge National Laboratory (ORNL↗
DOE OSTI2024

Studies on Printability Methodologies and Directed-Energy-Deposition-Fabricated Iron Alloys for Nuclear Applications

This report provides results from a printability study of laser directed energy deposition (DED)-based additive manufacturing of nuclear-grade stainless steels as well as DED process parameter development for austenitic Alloy 709 (A709) and ferritic/martensitic Grade 91 (G91) and Grade 92 (G92) steels. The printability study includes the use of machine learning and physics-based modeling via commercial software such as FLOW-3D for insights into the impact of the alloy composition, particularly the carbon content, on the printability of stainless steels during the DED process. In the DED process development work, 1 cm 3 alloy blocks were deposited with broad ranges of laser powers, scan speeds, and hatch spacings to optimize the build quality, resulting in densities of more than 99.8% for all three alloys. The microstructure and mechanical properties were characterized using electron microscopy, X-ray diffraction, and Vickers hardness measurements. Further, tensile samples were extracted from DED-fabricated alloys utilizing the optimized process parameters. The present work provides guidance and progress towards the successful deployment of the DED process for the fabrication of structural components of nuclear reactors.

36 MATERIALS SCIENCE↗
DOE OSTI2026

Quantum-classical embedding via ghost Gutzwiller approximation for enhanced simulations of correlated electron systems

Simulating correlated materials on present-day quantum hardware remains challenging due to limited quantum resources. Quantum embedding methods offer a promising route by reducing computational complexity through the mapping of bulk systems onto effective impurity models, allowing more feasible simulations on pre- and early-fault-tolerant quantum devices. Here, this work develops a quantum-classical embedding framework based on the ghost Gutzwiller approximation to enable quantum-enhanced simulations of ground-state properties and spectral functions of correlated electron systems. Circuit complexity is analyzed using an adaptive variational quantum algorithm on a statevector simulator, applied to the infinite-dimensional Hubbard model with increasing ghost mode numbers from 3 to 5, resulting in circuit depths growing from 16 to 104. Noise effects are examined using a realistic error model, revealing significant impact on the spectral weight of the Hubbard bands. To mitigate these effects, the Iceberg quantum error detection code is employed, achieving up to 40% error reduction in simulations. Finally, the accuracy of the density matrix estimation and the derived spectral function is benchmarked on IBM and Quantinuum quantum hardware, featuring distinct qubit-connectivity and employing multiple levels of error mitigation techniques.

Chen, I-Chi [Ames Laboratory (AMES), Ames, IA (Uni↗
DOE OSTI2025

Heliostat optical error inspection with polarimetric imaging drone

On a Concentrated Solar Power (CSP) field, optical errors have significant impacts on the collection efficiency of heliostats. Fast, cost-effective, labor-efficient, and non-intrusive autonomous field inspection remains a challenge. Approaches using imaging drone, i.e., Unmanned Aerial Vehicle (UAV) system integrated with high resolution visible imaging sensors, have been developed to address these challenges; however, these approaches are often limited by insufficient imaging contrast. Here, in this study, we report a polarimetry-based method with a polarization imaging system integrated on UAV to enhance imaging contrast for in-situ detection of heliostat mirrors without interrupting field operation. We developed an optical model for skylight polarization pattern to simulate the polarization images of heliostat mirrors and obtained optimized waypoints for polarimetric imaging drone flight path to capture images with enhanced contrast. The polarimetric imaging-based method improved the success rate of edge detections in scenarios which were challenging for mirror edge detection with conventional imaging sensors. We have performed field tests to achieve significantly enhanced heliostat edge detection success rate and investigate the feasibility of integrating polarimetric imaging method with existing imaging-based heliostat inspection methods, i.e., Polarimetric Imaging Heliostat Inspection Method (PIHIM). Our preliminary field test results suggest that the PIHIM hold the promise to enable sufficient imaging contrast for real-time autonomous imaging and detection of heliostat field, thus suitable for non-interruptive fast CSP field inspection during its operation.

CSP Field↗
DOE OSTI2026

Monthly Mean In Situ Surface Flux Observations Paired with Satellite-Derived and Reanalysis-Based Flux Data for the Great Lakes Region, 2001–2020

Surface radiative and turbulent heat fluxes over the Great Lakes strongly influence regional hydrological and meteorological processes, and their accurate representation is critical for numerical weather prediction and coupled atmosphere–lake modeling. However, direct flux observations are spatially sparse across the region, so gridded reanalysis and satellite-derived products are often used for climatological analyses and model evaluation despite differences in their flux representations. This dataset provides processed, quality-controlled, monthly mean surface flux observations from the Great Lakes Evaporation Network (GLEN), AmeriFlux, and the National Data Buoy Center, paired with spatiotemporally matched flux estimates from two reanalysis products, the fifth generation European Centre for Medium-Range Weather Forecasts (ECMWF) reanalysis dataset (ERA5) and the Modern Era Reanalysis for Research and Applications, version 2 (MERRA-2), and two satellite-derived products, the Clouds and Earth's Radiant Energy Systems Energy Balanced and Filled (CERES-EBAF) and the Cloud, Albedo and Surface Radiation dataset from AVHRR data - Edition 3 (CLARA-A3). The dataset includes sixteen observational stations with variable temporal coverage within 2001–2020. For each station, a CSV file contains monthly time series of available flux variables, including surface downwelling shortwave radiation (SW), surface downwelling longwave radiation (LW), sensible heat (SH) flux, and latent heat flux (LH), alongside matched gridded product values where available. Columns in the CSV file correspond to different variables sourced from each dataset, with column titles structured as "{dataset}_{variable}". Columns with relevant metadata are also provided in each CSV file, including station latitude and longitude, monthly timestamps, and the name of the sourced observational data. These files are structured for direct use in common analysis tools, including Microsoft Excel, Python pandas, and Python matplotlib. This dataset supports climatological analysis of the Great Lakes regional surface energy budget, evaluation of satellite-derived and reanalysis-based flux products, and development or validation of flux representations in numerical weather prediction and coupled atmosphere–lake models.

Great Lakes↗
DOE OSTI2025

Automated vehicle microscopic energy consumption study (AV-Micro): Data collection and model development

While the Adaptive Cruise Control (ACC) system in automated vehicles (AVs) is expected to impact transportation energy significantly, existing AV energy consumption models only directly adopt those developed with Human-driven Vehicle (HV) data without even slight adaptation or calibration to accommodate unique AV energy consumption features. This study will investigate how accurately HV data-based models can predict the energy consumption of AVs. Empirical trajectory data and corresponding instantaneous energy consumption rates from both AVs and HVs were collected. We adopted two classical HV data-based models to fit these data. The calibration results indicated that these models yield around 20 30% prediction errors for AVs. To further improve the prediction accuracy, this study designed an AV-Micro model by incorporating components of multiple classic energy consumption models that better capture ACC energy consumption features, including piecewise driving behavior. With this, the AV-Micro model achieves lower than 10% prediction errors. The AV-Micro model’s high consistency across different test runs was verified with statistical significance tests, demonstrating its adaptability in different driving profiles. To confirm the discrepancies between the energy consumption features of AVs and HVs, more statistical significance tests were conducted to show that the AV-Micro model cannot be directly applied to HV data. The findings by calibrated AV-Micro models revealed that AVs consume approximately 80.5–146.4 J more energy than HVs for each meter traveled. Furthermore, the frequency analysis of energy consumption indicates that there is still some room for AVs to improve energy efficiency, particularly given their larger amplitude high-frequency fluctuations.

33 ADVANCED PROPULSION SYSTEMS↗
DOE OSTI2025

A High-Fidelity Model of the Peach Bottom 2 Turbine-Trip Benchmark Using VERA

This work presents a high-fidelity simulation of the Peach Bottom turbine trip (PBTT) benchmark using the Virtual Environment for Reactor Applications (VERA), a multiphysics reactor modeling tool developed by the U.S. Department of Energy’s Consortium for Advanced Simulation of Light Water Reactors energy innovation hub. The PBTT benchmark, based on a 1977 transient event at the end of cycle 2 in a General Electric Type-4 boiling water reactor (BWR), is a critical test case for validating core physics models with thermal feedback during rapid reactivity events. VERA was employed to perform end-to-end, pin-resolved simulations from conditions at the beginning of cycle 1 through the turbine-trip transient, incorporating detailed neutron transport, fuel depletion, and subchannel thermal hydraulics. The simulation reproduced key benchmark observables with high accuracy: the peak power excursion occurred at 0.75 s, matching the scram time and closely aligning with the benchmark average of 0.742 s; the simulated maximum power spike was approximately 7600 MW, which is within 3% of the benchmark average of 7400 MW; and void-collapse dynamics were consistent with benchmark expectations. Reactivity predictions during cycles 1 and 2 remained within 1500 pcm and 400 pcm of criticality, respectively. These results confirm VERA’s ability to model complex coupled neutronic and thermal hydraulic behavior in a BWR turbine-trip transient, which will support its use in future studies of modeling dryout, fuel performance, and uncertainty quantification for transients of this type.

BWR↗
DOE OSTI2026

Technical, economic, and load-following capabilities assessment of grid-connected geothermal and geothermal-solar hybrid systems

The technical and economic performance as well as the load-following capabilities of grid-connected geothermal hybrid systems were assessed in this work. The analyzed geothermal hybrid configuration is composed of a binary geothermal plant integrated with a concentrating solar-thermal system and underground thermal energy storage (UTES) through a primary heat exchanger. Physics-based models for the hybrid system for plant generation capacities of 1, 25, and 50 MW were developed from validated models for each subsystem. Also, an economic model was developed that accounts for different hybrid system capabilities, solar field sizes, and thermal storage duration. The advantage of the geothermal hybrid system was assessed by comparing the performance with the baseline benchmark geothermal plant with a similar configuration and generation capacity. It was found that hybridizing geothermal plants with concentrating solar and thermal energy storage not only improves the thermal efficiency by up to 8 percentage points when additional heat from the solar-UTES loop rises the evaporator temperatures from 70 to 125 °C, but also enhances the load-following capability for the geothermal plant, which can meet a typical residential load profile with a power rate of change 0.25 kW/s with an absolute error under 13 kW for a 1 MW plant. Other benefits of hybridization include resource preservation and a potential LCOE reduction of up to 56% for a 50 MW geothermal hybrid plant having a 50% solar share, a 1.4 solar multiple, and 24-h storage capacity. The results presented in this work demonstrate that hybridizing geothermal systems transforms them into a flexible and cost-effective solution for addressing the dynamic requirements of modern electric grids.

15 GEOTHERMAL ENERGY↗
DOE OSTI2026

Thermodynamic evaluation and modeling of the CeF 3 -LaF 3 -LiF-NaF system

The thermodynamic properties of the LiF-NaF-CeF 3 -LaF 3 pseudo-quaternary system have been evaluated, and models for the relevant phases have been revised or newly developed. The solid solubility of NaF in LaF 3 and CeF 3 was described in the model based on reported phase-equilibria observations and results from density functional theory calculations. The Gibbs energy functions for the NaCeF 4 and NaLaF 4 phases have been updated with recently reported thermochemical measurements. The Gibbs energy functions and model relations for the LiF-NaF-LaF 3 and LiF-NaF-CeF 3 pseudo-ternary systems were successfully optimized based on thermochemical properties and phase equilibria observations.

CALPHAD↗
DOE OSTI2025

Characterization and prediction of the electromechanical wear of contact tips during wire arc additive manufacturing of 316L stainless steel

Here, this study seeks to better understand the degradation of the contact tip with respect to WAAM for a 316L wire electrode as well as explore methods of monitoring the contact tip state from process data. The contact tip, a consumable component, positions the wire and serves as the electrical contact surface between the wire electrode and the welding power supply. The wear of the contact tip was characterized in terms of material loss and material contamination for a set of tips worn to discrete levels as measured by the amount of wire fed or arc time. Geometrical characterization found a 49% increase in the bore exit area at 180 meters of wire fed. Machine learning models were developed to predict the relative bore exit area of the contact tip from arc-based process data and a random forest classifier exhibited favorable performance with a cross-validated f1-score of 0.84. The regression architecture implemented a multi-layer perceptron with the ability to predict the relative exit area with an $R^2$ score of 0.75. Key features used in the prediction include the standard deviation of the voltage and the time between shorts.

Contact tip wear↗
DOE OSTI2024

Dynamic data-driven multiscale modeling for predicting the degradation of a 316L stainless steel nuclear cladding material

Here, we have developed a long short-term memory stacked ensemble (LSTM-SE) surrogate modeling approach that can provide rapid predictions of microstructural evolution and the resultant mechanical properties of American Iron and Steel Institute (AISI) 316L series stainless steel (316LSS) fuel cladding under conditions of varying temperature and radiation dose rate. To acquire training data, we developed and implemented a kinetic Monte Carlo (KMC) model to simulate precipitation kinetics of M 23 C 6 , γ', and G phases within SS316L cladding. Experimentally reported precipitation kinetics of SS316L in literature were linked to the kinetic parameters of the simulated precipitation in our KMC model. The model was then used to simulate microstructure evolution under synthetically generated treatments of varying temperature and radiation dose rate, for periods of up to 3000 hours. Changes in volume fraction, number density, and particle size of precipitates were recorded, and particle area fractions were correlated using statistical methods to develop the surrogate model. Simultaneously, the mechanical properties of the simulated microstructures were evaluated using microstructure-based finite element method (FEM) analysis to determine the elastic modulus, yield stress, ultimate tensile strength, and elongation to failure of the aged microstructures. Using this approach, our surrogate model can predict precipitation behavior within 0.25% volume fraction and mechanical properties within 6% relative error from the values predicted by the KMC and FEM models using 50 training simulations as input. The trained recurrent neural network-based model can return estimations of precipitation kinetics and mechanical properties ~1000 times faster than the physics-based codes. This work demonstrates, as a proof of concept, that reactor material service lifetimes under variable service conditions can be predicted for a statistics-based model from a practicably obtainable dataset.

36 MATERIALS SCIENCE↗
DOE OSTI2025

Characterizing Hydrated Polymers via Dielectric Relaxation Spectroscopy: Connecting Relative Permittivity, State of Water, and Salt Transport Properties of Sulfonated Polysulfones

Sulfonated polysulfone is a promising membrane material for separation and energy generation processes that rely on membranes to control the rates of small-molecule (e.g., water and ions) transport. The interactions among water molecules, ions, and the sulfonate groups in these polymers play a key role in controlling these rates of transport, but much remains unknown about these fundamental interactions in sulfonated polymers. In this study, we used dielectric relaxation spectroscopy to characterize water molecule dynamics in sulfonated polysulfone and Nafion. We found that the charged sulfonate groups contribute to a restriction of water molecule dynamics (i.e., a reduction in the characteristic time scale of dipolar motions) in a manner that is governed by the concentration and nature (i.e., conjugate base strength) of the sulfonate group. Additionally, we develop strategies to use these data to aid in modeling ion transport in sulfonated polysulfone. These results may be useful to guide engineering strategies for polymeric membranes.

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗