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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 73 records · Page 4

Parallel derivative-free optimization for simulation-based design of behind-the-meter energy systems

In this work, the integrated design and dispatch of behind-the-meter or distributed resources (e.g. stationary battery storage and solar PV generation) is considered. A simulation-based framework is employed, generating high-fidelity results with closed-loop predictive control at a fine resolution, at the expense of high computational cost (several minutes to a few hours per design point). To address this challenge, parallel derivative-free design methods are considered. Four methods are compared, including state-of-the-art surrogate-based methods (Radial-Basis Functions and Gaussian processes) and sampling strategies, an evolutionary-based method, and a simple sequential grid refinement method. As a case study, two types of design problem with increasing complexity are considered, namely, the design of behind-the-meter resources (three design variables) and the inclusion of grid capacity (four design variables). The second yields a constrained design problem for which violations can only be determined after solving the computationally expensive simulation. For the three-dimensional case, all methods present a good performance, achieving a solution within 1% of the optimum after the first iteration, with the sequential grid refinement exhibiting the fastest convergence and achieving the best final objective value. This indicates that the parallel evaluation of multiple sampling points may be more important than the choice of method for small decision spaces. For the four-dimensional constrained case, the Genetic Algorithm presents the best tradeoff between performance and computational effort, while the rough objective function terrain generated by constraint violation penalties reduces the performance of surrogate-based methods. Contour plots with flat regions indicate flexibility in the optimal design and highlight the importance of characterizing the solution space.

24 POWER TRANSMISSION AND DISTRIBUTION↗

Deployable UHV Pump

This project presents an external motorized actuation system for a deployable ultra-high vacuum (UHV) pump, enabling internal motion without compromising vacuum conditions. All active components remain external due to environmental and space constraints. A motor-driven mechanical feedthrough transfers motion into the pump, supported by a modular, adjustable mounting system that maintains alignment and integrates with existing hardware. CAD modeling and iterative design were used to refine geometry and ensure proper fit. The final design reliably transfers motion while maintaining alignment and structural integrity. Its adjustability improves installation and maintenance, demonstrating a practical solution for actuation in UHV systems.

Remington, Austin [Northern Illinois U.]↗

Enhancing Operational Safety via Agentic Dialogue Hazard Identification Analysis

Operational safety in high-stakes domains such as industrial process control, autonomous, and safety-critical systems demand reliable hazard identification. While large language models (LLMs) have shown promise in automating safety analysis tasks, single-turn, monolithic inference is brittle: it lacks the self-correction, deliberation, and contextual refinement that safety engineers apply iteratively. In this paper, we introduce HAZDIAL, a framework that investigates whether structured agentic dialogue (multi-agent, multi-turn interactions) improves the quality of NLP-based hazard identification over single-pass baselines. We systematically compare two dialogue modalities: adversarial debate and constructive discussion, and propose an genetic algorithm-based agentic interaction optimization. We evaluate all configurations against a curated golden dataset using standard classification metrics (accuracy, precision, recall, F1) and a novel dialogue metrics. This work advances the intersection of dialogue systems, multi-agent reasoning, and AI safety, providing empirical evidence for dialogue-driven hazard analysis.

Das, Sanjay [ORNL] (ORCID:0009000542591915)↗

Knowledge-matching based computational framework for genome-scale metabolic model refinement

Genome-scale metabolic models (GEMs) are mathematically structured knowledge base reconstructed from annotated genome of different organisms. With the advancement of next-generation sequencing technology, many organisms have had their genomes sequenced. However, obtaining a high-quality GEM is highly time-consuming, even with the introduction of several genome-scale reconstruction tools that offer automated draft network generation and gap filling. It has been recognized that the iterative process of manual curation and refinement is the limiting step of GEM development, and how to expedite the GEM refinement is still an open question. As cellular metabolism is a complex system with very high degree of freedom and redundancy, the principles and techniques developed in process systems engineering can be adapted to expedite GEM refinement. In this paper we present a knowledge-matching based computation framework for GEM refinement, and demonstrate the effectiveness of the proposed solution using the refinement of a GEM for Clostridium tyrobutyricum.

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗

Joint state-parameter estimation for the reduced fracture model via the united filter

Here, in this paper, we introduce an effective United Filter method for jointly estimating the solution state and physical parameters in flow and transport problems within fractured porous media. Fluid flow and transport in fractured porous media are critical in subsurface hydrology, geophysics, and reservoir geomechanics. Reduced fracture models, which represent fractures as lower-dimensional interfaces, enable efficient multi-scale simulations. However, reduced fracture models also face accuracy challenges due to modeling errors and uncertainties in physical parameters such as permeability and fracture geometry. To address these challenges, we propose a United Filter method, which integrates the Ensemble Score Filter (EnSF) for state estimation with the Direct Filter for parameter estimation. EnSF, based on a score-based diffusion model framework, produces ensemble representations of the state distribution without deep learning. Meanwhile, the Direct Filter, a recursive Bayesian inference method, estimates parameters directly from state observations. The United Filter combines these methods iteratively: EnSF estimates are used to refine parameter values, which are then fed back to improve state estimation. Numerical experiments demonstrate that the United Filter method surpasses the state-of-the-art Augmented Ensemble Kalman Filter, delivering more accurate state and parameter estimation for reduced fracture models. This framework also provides a robust and efficient solution for PDE-constrained inverse problems with uncertainties and sparse observations.

Bayesian inference↗

Numerical Investigation of Fluid Flow and Space Charge in Liquid Argon Time Projection Chamber (LArTPC) Detectors

Overview This project focused on developing a high-fidelity numerical framework to simulate the multiphysics environment within Liquid Argon Time Projection Chamber (LArTPC) detectors. The primary objective was to characterize the complex interplay between ion transport, background fluid dynamics, and electric field distortions—a critical factor for the calibration and sensitivity of next-generation High Energy Physics experiments, such as DUNE. Technical Achievements The research successfully yielded a hybrid numerical space-charge solver utilizing a Cell-Centered Finite Volume Method (FVM) for ion transport coupled with a Finite Element Method (FEM) for electric potential. Key accomplishments include: • Verification & Validation: The 3-D solver was rigorously verified against 1-D analytical solutions, demonstrating high numerical accuracy in predicting space-charge-induced field deviations. • Field Distortion Analysis: 3D simulations revealed that space charge effects introduce significant non-uniformities in the electric field. Critically, the research identified that background LAr flow velocities, when comparable to ion drift velocities, markedly exacerbate these distortions. • Technology Transfer: The resulting source code and comprehensive user manuals were successfully transferred to collaborators at Fermilab, providing a portable computational tool for the broader scientific community. Challenges and Future Directions While the space-charge solver achieved all performance metrics, the integrated fluid dynamics modeling encountered convergence challenges stemming from the extreme 200-fold disparity in length scales between the detector's 37 mm inlet pipes and the 8-meter global domain. To address this, the project has identified a clear technical pivot toward Hierarchical Geometric Adaptive Mesh Refinement (HG-AMR). By implementing an h-type refinement strategy with hanging nodes, future iterations of this solver will be capable of resolving localized high-gradient inlet flows without the prohibitive computational costs of regular grids. This advancement, combined with data-driven uncertainty quantification based on MicroBooNE-style calibration, will enable the precise modeling of detector responses in large-scale cryogenic environments where direct measurement remains difficult. Impact The computational tools developed under this award provide a foundation for enhancing the energy resolution and spatial reconstruction of noble liquid detectors. By bridging the gap between theoretical fluid dynamics and experimental field calibration, this work supports the DOE’s mission to advance the frontiers of neutrino physics and dark matter detection.

42 ENGINEERING↗

Carbon neutrality in Malaysia and Kuala Lumpur: Insights from stakeholder-driven integrated assessment modeling

Several cities in Malaysia have established plans to reduce their CO2 emissions, in addition to Malaysia submitting a Nationally Determined Contribution to reduce its carbon intensity (against GDP) by 45% in 2030 compared to 2005. Meeting these emissions reduction goals will require a joint effort between governments, industries, and corporations at different scales and across sectors. In collaboration with national and sub-national stakeholders, we developed and used a global integrated assessment model to explore emissions mitigation pathways in Malaysia and Kuala Lumpur. Guided by current climate action plans, we created a suite of scenarios to reflect uncertainties in policy ambition, level of adoption, and implementation for reaching carbon neutrality. Through iterative engagement with all parties, we refined the scenarios and focus of the analysis to best meet the stakeholders’ needs. We found that Malaysia can reduce its carbon intensity and reach carbon neutrality by 2050, and that action in Kuala Lumpur can play a significant role. Decarbonization of the power sector paired with extensive electrification, energy efficiency improvements in buildings, transportation, and industry, and the use of advanced technologies such as hydrogen and carbon capture and storage will be major drivers to mitigate emissions, with carbon dioxide removal strategies being key to eliminate residual emissions. This study highlights the participatory process in which stakeholders contributed to the development of the model and guided the analysis, as well as insights into Malaysia’s decarbonization potential and the role of multilevel governance.

cities↗

Biochemical Process Modeling and Simulation (BPMS)

The Biochemical Process Modeling and Simulation project aims to reduce the cost and time of research by applying theory, modeling, and simulation to the most relevant bottlenecks in the biochemical process. We use molecular modeling, quantum mechanics, metabolic modeling, fluid dynamics, and reaction-diffusion methods in close collaboration with pretreatment, hydrolysis, upgrading, and TEA. The project's outcomes are increased yields and efficiency of the biochemical process, added value to products, and reduced price of fuels by specifically targeting catalytic efficiency, reactor design, enzyme efficiency, and microbial design. We work closely with experimental projects to identify problems and iterate with experiments to find and refine solutions. By working with experimentalists, we decide on problems that can be solved with simulation that could otherwise not be solved or would take too long with experiment alone to reach BETO's targets. Over the years, we have produced solutions that have resulted in determining the most likely fatty-acid derivative for passive transport out of bacteria that upgrade biomass, and we have also designed enzyme mutations for enhanced lignin upgrading. Metabolic models have been developed to tune the activity of 2,3 butanediol production for the 2030 target. A computational method to deliver understanding of how complex omics data can be interpreted in the metabolic pathways of organisms used in the Agile Biofoundry. We have found methods to overcome specific barriers and continue to develop those methods. Our reactor studies have guided the design of both the microbes and reactors for aerobic and micro-aerobic production at all scales and have been instrumental in improving the accuracy of techno-economic analysis models. This project is essential in the process of selecting the final processes for 2030 SAF production targets. More specifically, recently, we have: 1) Predicted the strength of the basic structural interactions in commodity plastics to provide guidance for plastics upcycling strategies. 2) Developed computational tool to improve the characterization of lignin-derived compounds 3) Developed new methodologies to enable Machine Learning-based Directed Evolution for protein engineering. 4) Developed Machine Learning methods to predict protein promiscuity and mutations to further improve microbial and enzymatic driven processes and demonstrated the utility of ML approaches to engineering proteins from sparse experimental datasets. 5) Developed new methods to enable high-fidelity simulation of aerobic fermentation at industrial scale and resolving mismatch of time scales through subcycling/operator splitting 7) Identified the difficulty in preventing local high-oxygen conditions in industrial bubble columns, which leads to less-desirable acetoin production, suggesting future research directions in alternative reactor configurations (e.g loop reactors, shallow-channel reactors).

BIOMASS FUELS↗

A Prototype High-Voltage Pulsed Power Supply for Control of the ITER Shattered Pellet Injection System Flyer Plate Valve

A high-voltage pulsed power supply (HVPPS) has been designed, prototyped, and tested for driving an eddy current actuated propellant valve for the International Thermonuclear Experimental Reactor (ITER) disruption mitigation system. The high-voltage (HV) dc supply output voltage is software programmable, and the energy storage capacitor bank can be readily reconfigured as 200, 400, 600, and 800 μ F, enabling testing and optimization of both the valve drive and valve systems. Multiple system parameters are monitored before, during, and after each firing of the valve. The system parameters are both displayed and stored for further analysis. Control of the setup, firing sequence, and data collection is automated using a LabVIEW-based control program. The programmability and reconfigurability of this system collectively provide a flexible and robust platform for system refinement and optimization. In this article, a summary of the system will be provided including operational sequences, HV switching and associated triggering methods and circuits, and results measured while firing a solid frozen pellet. Additionally, planned refinement activities toward meeting all requirements for ITER integration will be discussed.

70 PLASMA PHYSICS AND FUSION TECHNOLOGY↗

Iterative multi-task learning and inference from seismic images

Seismic interpretation aims to extract quantitative and interpretable attributes from a seismic image produced using some migration method to inform characteristics of a subsurface reservoir or target of interest. Current paradigms for computing seismic attributes mostly rely on single-task algorithms. We develop an iterative, multi-task machine learning method to learn and infer multiple attributes from a seismic image. This method is composed of two stages: a multi-task inference stage and a multi-modal, multi-task refinement stage. The basic mechanism of this method is that we train a multi-task inference neural network (NN) to estimate a set of attributes, including a relative geological time (RGT), a denoised higher-resolution (DHR) seismic image, and multiple fault attributes (including probability, dip, and strike), from a low-resolution, noisy seismic image; then we input the inferred attributes to a multi-task refinement NN to enhance the raw inference results iteratively. The two multi-task NNs are trained separately based on synthetic seismic images and associated attributes generated by a geological modeling algorithm. The software we intend to release is a PyTorch implementation of this multi-task learning method for both 2D and 3D cases along with scripts to run the training/validation. The algorithm and software can be a useful tool for automatic seismic interpretation.

Gao, Kai↗

The physical meaning of the magnetic scalar potential and its use in the design of hermetic electromagnetic coils

The magnetic scalar potential U(r⃗) has an intuitive physical interpretation, representing the electric current I = ΔU, which must be directed between any pair of isocontours along the boundary of a region, differing in potential by ΔU, in order to generate the corresponding magnetic intensity H⃗=−∇⃗U inside the region with no tangential component outside the boundary. This physical significance is exploited to invert the design process of hermetic (fringeless) electromagnetic coils from standard iterative techniques (calculating the magnetic field of refined current distributions) to a procedure for calculating the exact surface currents required to generate a given field configuration. A practical construction algorithm is given to produce the prescribed field in a “Target” region (constrained only by Maxwell’s equations) while confining the fringe field to a specified hermetic “Return” region. Example coils are analyzed along with a discussion of the limits of precision of the constructed field.

Crawford, C. B. (ORCID:0000000219324334)↗

Leveraging data mining, active learning, and domain adaptation for efficient discovery of advanced oxygen evolution electrocatalysts

Developing advanced catalysts for acidic oxygen evolution reaction (OER) is crucial for sustainable hydrogen production. This study presents a multistage machine learning (ML) approach to streamline the discovery and optimization of complex multimetallic catalysts. Our method integrates data mining, active learning, and domain adaptation throughout the materials discovery process. Unlike traditional trial-and-error methods, this approach systematically narrows the exploration space using domain knowledge with minimized reliance on subjective intuition. Then, the active learning module efficiently refines element composition and synthesis conditions through iterative experimental feedback. The process culminated in the discovery of a promising Ru-Mn-Ca-Pr oxide catalyst. Our workflow also enhances theoretical simulations with domain adaptation strategy, providing deeper mechanistic insights aligned with experimental findings. By leveraging diverse data sources and multiple ML strategies, we demonstrate an efficient pathway for electrocatalyst discovery and optimization. This comprehensive, data-driven approach represents a paradigm shift and potentially benchmark in electrocatalysts research.

Science & Technology - Other Topics↗

EUForia

EUForia is a general-purpose model checker that solves reachability problems in dynamical systems. It implements an abstraction-refinement process in which the system is iteratively approximated until it can prove or disprove that a system state is reachable. Sandia National Laboratories is a multimission laboratory managed and operated by National Technology & Engineering Solutions of Sandia, LLC, a wholly owned subsidiary of Honeywell International Inc., for the U.S. Department of Energy’s National Nuclear Security Administration under contract DE-NA0003525. SAND2021-3020 O

Bueno, Denis↗

Direct Feed High-Level Waste APPS Model Glass Testing (DFHLW APPS) Matrix, Phase 2

This report summarizes the data collected during the batching and melting of a second matrix of Direct Feed High-Level Waste (DFHLW) glasses generated using the preliminary enhanced waste glass models (EWG2.5) and the Britton and Anderson (2024) preliminary DFHLW feed vector. The purpose of these glasses is two-fold: 1. Validate EWG2.5 glass calculations being used in the Aspen Process Performance Simulation (APPS) model. 2. Evaluate and ultimately improve the glass property models and formulation methods used for design of DFHLW glasses as part of an iterative process of data collection and model refinement. Some of the 16 APPS2 glasses tested did not satisfy all target property constraints due to the limited data on DFHLW glass supporting the EWG2.5 models. • One glass, APPS2-10, formed nepheline on canister centerline cooling (CCC) heat-treatment and failed the product consistency test (PCT) response limits. This glass also had high B and Cr release rates for the toxicity characteristic leaching procedure (TCLP). All other glasses were found to satisfy the PCT and TCLP constraints for both quenched and CCC samples. • One glass, APPS2-08, had higher than acceptable viscosity due to magnetite crystallization. • One glass, APPS2-09, formed greater than 2 vol% crystals at 950 °C. As the glass design criterion was that the temperature at 2 vol% crystal (T 2% ) be less than 950 °C, only one glass failed the criteria. However, this criterion is being reevaluated. Four additional glasses formed crystal fractions between 1 and 2 vol% at 950 °C (APPS2-03, -08, -12, and -14). • Four glasses – APPS2-01, -02, -04, and -16 – failed the Monofrax K-3 refractory neck corrosion (k neck ) design limit of 0.04 in. at 1208 °C for 6 d. This is another criterion being reevaluated. Four additional glasses (APPS2-05, -06, -11, and -13) exhibited 0.025 = k neck = 0.04 in. • All 16 glasses passed the sulfur solubility and TCLP constraints. The measured property values were compared to predicted values using EWG2.5 and a selection of other existing models. A few models (e.g., electrical conductivity, TCLP) were found to be adequate for designing DFHLW glasses in the near future, while others require refits or offsets. It is recommended that new property models be developed for EWG3.0, as a large amount of DFHLW glass property data (> 14 × existing data) is expected to be collected in the compositional spaces where no data was previously available. To enable near-term calculations and formulations for designing DFHLW glasses and processing rate estimations, a formulation algorithm with minor modifications will be developed, EWG2.6.

12 MANAGEMENT OF RADIOACTIVE AND NON-RADIOACTIVE W↗

Causality-respecting adaptive refinement for PINNs: enabling precise interface evolution in phase field modeling

Physics-informed neural networks (PINNs) have emerged as a powerful tool for solving physical systems described by partial differential equations (PDEs). However, their accuracy in dynamical systems, particularly those involving sharp moving boundaries with complex initial morphologies, remains a challenge. Here, this study introduces an approach combining residual-based adaptive refinement (RBAR) with causality-informed training to enhance the performance of PINNs in solving spatio-temporal PDEs. Our method employs a three-step iterative process: initial causality-based training, RBAR-guided domain refinement, and subsequent causality training on the refined mesh. Applied to the Allen-Cahn equation, a widely-used model in phase field simulations, our approach demonstrates significant improvements in solution accuracy and computational efficiency over traditional PINNs. Notably, we observe an ‘overshoot and relocate’ phenomenon in dynamic cases with complex morphologies, showcasing the method’s adaptive error correction capabilities. This synergistic interaction between RBAR and causality training enables accurate capture of interface evolution, even in challenging scenarios where traditional PINNs fail. Our framework not only resolves the limitations of uniform refinement strategies but also provides a generalizable methodology for solving a broad range of spatio-temporal PDEs. The enhanced performance of the RBAR–causality combined framework demonstrates its strong potential for advancing PINN-based modeling of physical systems characterized by complex, evolving interfaces.

Allen-Cahn equations↗

The JET hybrid scenario in Deuterium, Tritium and Deuterium-Tritium

The JET hybrid scenario has been developed from low plasma current carbon wall discharges to the record-breaking Deuterium-Tritium plasmas obtained in 2021 with the ITER-like Be/W wall. The development started in pure Deuterium with refinement of the plasma current, and toroidal magnetic field choices and succeeded in solving the heat load challenges arising from 37 MW of injected power in the ITER like wall environment, keeping the radiation in the edge and core controlled, avoiding MHD instabilities and reaching high neutron rates. The Deuterium hybrid plasmas have been re-run in Tritium and methods have been found to keep the radiation controlled but not at high fusion performance probably due to time constraints. For the first time this scenario has been run in Deuterium-Tritium (50:50). These plasmas were re-optimised to have a radiation-stable H-mode entry phase, good impurity control through edge T i gradient screening and optimised performance with fusion power exceeding 10 MW for longer than three alpha particle slow down times, 8.3 MW averaged over 5 s and fusion energy of 45.8 MJ.

70 PLASMA PHYSICS AND FUSION TECHNOLOGY↗

A Method for Dimensionally Adaptive Sparse Trigonometric Interpolation of Periodic Functions

We present a method for dimensionally adaptive sparse trigonometric interpolation of multidimensional periodic functions belonging to a smoothness class of finite order. This method targets applications where periodicity must be preserved and the precise anisotropy is not known a priori. To the authors' knowledge, this is the first instance of a dimensionally adaptive sparse interpolation algorithm that uses a trigonometric interpolation basis. The motivating application behind this work is the adaptive approximation of a multi-input model for a molecular potential energy surface (PES) where each input represents an angle of rotation. Our method is based on an anisotropic quasi-optimal estimate for the decay rate of the Fourier coefficients of the model; a least-squares fit to the coefficients of the interpolant is used to estimate the anisotropy. Thus, our adaptive approximation strategy begins with a coarse isotropic interpolant, which is gradually refined using the estimated anisotropic rates. The procedure takes several iterations where ever-more accurate interpolants are used to generate ever-improving anisotropy rates. We present several numerical examples of our algorithm where the adaptive procedure successfully recovers the theoretical “best” convergence rate, including an application to a periodic PES approximation. An open-source implementation of our algorithm resides in the Tasmanian UQ library developed at Oak Ridge National Laboratory.

97 MATHEMATICS AND COMPUTING↗