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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 OSTI2026

Summary of GFL Inverter Capability and Performance: Malawi [Slides]

This presentation provides a comprehensive comparison of inverter-based resource (IBR) technical requirements across multiple international grid codes - including IEEE 2800, ESO, EirGrid, and Malawi's evolving regulatory framework - to support capacity building for electricity-sector institutions in Malawi. It highlights key performance expectations for grid-following (GFL) inverters across critical domains such as primary and fast frequency response, ramping behavior, frequency and voltage ride-through capabilities, reactive power and voltage control, ROCOF withstand, phase jump tolerance, system strength considerations, protection schemes, and dynamic modeling requirements. Emphasizing a "Do no harm, do something, do more" philosophy, the document synthesizes best practices and operational benchmarks to guide the integration and stability of inverter-based resources within Malawi's power system. The presentation forms part of the SABESS Center of Excellence initiative supported by the Global Energy Alliance for People and the Planet.

24 POWER TRANSMISSION AND DISTRIBUTION↗
DOE OSTI2023

Machine Learning Benchmarks for the Classification of Equivalent Circuit Models from Electrochemical Impedance Spectra

Analysis of Electrochemical Impedance Spectroscopy (EIS) data for electrochemical systems often consists of defining an Equivalent Circuit Model (ECM) using expert knowledge and then optimizing the model parameters to deconvolute various resistance, capacitive, inductive, or diffusion responses. For small data sets, this procedure can be conducted manually; however, it is not feasible to manually define a proper ECM for extensive data sets with a wide range of EIS responses. Automatic identification of an ECM would substantially accelerate the analysis of large sets of EIS data. We showcase machine learning methods to classify the ECMs of 9,300 impedance spectra provided by QuantumScape for the BatteryDEV hackathon. The best-performing approach is a gradient-boosted tree model utilizing a library to automatically generate features, followed by a random forest model using the raw spectral data. A convolutional neural network using boolean images of Nyquist representations is presented as an alternative, although it achieves a lower accuracy. We publish the data and open source the associated code. The approaches described in this article can serve as benchmarks for further studies. A key remaining challenge is the identifiability of the labels, underlined by the model performances and the comparison of misclassified spectra.

25 ENERGY STORAGE↗
DOE OSTI2026

Discovery of hydrogen storage molecules using large language models and machine learning

Accelerating the discovery of new molecules with targeted properties is a central challenge in molecular design. In this contribution, we present an AI-driven molecular discovery framework that integrates Large Language Models (LLMs) for generative molecular design with Machine Learning (ML)-based screening to identify novel Liquid Organic Hydrogen Carrier (LOHC) candidates. Using the developed framework, LOHC molecules were systematically generated, evaluated, and refined iteratively, combining LLM-guided molecular generation and ML-predicted hydrogenation enthalpies (Δ H ), under physicochemical property constraints such as optimal melting points (MP), desired hydrogen storage capacity (wt% H 2 ), and synthetic accessibility (SA) scores. This approach enabled the discovery of 42 new LOHC candidates in two distinct campaigns, one seeded with experimentally known and another with previously computationally identified LOHCs, respectively. Although we began with different numbers of starting molecules (31 vs . 7 seed molecules), both runs yielded a comparable number of viable candidates, suggesting an influence of chemically intuitive seed molecule selection for success. Selected LOHC molecules, such as 3-methyl pyridine, 1-ethylnapthalene, 1,1-diphenylethane, and benzofuran, were experimentally tested and compared with benchmark LOHCs (toluene and 9-ethylcarbazole) for hydrogenation using a series of commercial supported metal catalysts. The order of conversion into fully hydrogenated products at 200 °C was 3-methyl pyridine (100%) > 9-ethyl carbazole (86.4%) > 2,3-benzofuran (74%) > 1,1-diphenylethane (66.9%) > 1-ethylnapthalene (66.7%) > toluene (57%), further validating the AI-guided molecular design. This study demonstrates promise of LLM-driven molecular design in conjunction with ML-based screening for accelerated discovery and design of molecules.

Harb, Hassan [Argonne National Laboratory (ANL), A↗
NASA NTRS2017

SpaceCubeX: A Framework for Evaluating Hybrid Multi-Core CPU FPGA DSP Architectures

The SpaceCubeX project is motivated by the need for high performance, modular, and scalable on-board processing to help scientists answer critical 21st century questions about global climate change, air quality, ocean health, and ecosystem dynamics, while adding new capabilities such as low-latency data products for extreme event warnings. These goals translate into on-board processing throughput requirements that are on the order of 100-1,000 more than those of previous Earth Science missions for standard processing, compression, storage, and downlink operations. To study possible future architectures to achieve these performance requirements, the SpaceCubeX project provides an evolvable testbed and framework that enables a focused design space exploration of candidate hybrid CPU/FPGA/DSP processing architectures. The framework includes ArchGen, an architecture generator tool populated with candidate architecture components, performance models, and IP cores, that allows an end user to specify the type, number, and connectivity of a hybrid architecture. The framework requires minimal extensions to integrate new processors, such as the anticipated High Performance Spaceflight Computer (HPSC), reducing time to initiate benchmarking by months. To evaluate the framework, we leverage a wide suite of high performance embedded computing benchmarks and Earth science scenarios to ensure robust architecture characterization. We report on our projects Year 1 efforts and demonstrate the capabilities across four simulation testbed models, a baseline SpaceCube 2.0 system, a dual ARM A9 processor system, a hybrid quad ARM A53 and FPGA system, and a hybrid quad ARM A53 and DSP system.

Hybrid Flight Architectures↗
DOE OSTI2020

Efficient DNA sequence compression with neural networks

Abstract Background The increasing production of genomic data has led to an intensified need for models that can cope efficiently with the lossless compression of DNA sequences. Important applications include long-term storage and compression-based data analysis. In the literature, only a few recent articles propose the use of neural networks for DNA sequence compression. However, they fall short when compared with specific DNA compression tools, such as GeCo2. This limitation is due to the absence of models specifically designed for DNA sequences. In this work, we combine the power of neural networks with specific DNA models. For this purpose, we created GeCo3, a new genomic sequence compressor that uses neural networks for mixing multiple context and substitution-tolerant context models. Findings We benchmark GeCo3 as a reference-free DNA compressor in 5 datasets, including a balanced and comprehensive dataset of DNA sequences, the Y-chromosome and human mitogenome, 2 compilations of archaeal and virus genomes, 4 whole genomes, and 2 collections of FASTQ data of a human virome and ancient DNA. GeCo3 achieves a solid improvement in compression over the previous version (GeCo2) of $2.4\%$, $7.1\%$, $6.1\%$, $5.8\%$, and $6.0\%$, respectively. To test its performance as a reference-based DNA compressor, we benchmark GeCo3 in 4 datasets constituted by the pairwise compression of the chromosomes of the genomes of several primates. GeCo3 improves the compression in $12.4\%$, $11.7\%$, $10.8\%$, and $10.1\%$ over the state of the art. The cost of this compression improvement is some additional computational time (1.7–3 times slower than GeCo2). The RAM use is constant, and the tool scales efficiently, independently of the sequence size. Overall, these values outperform the state of the art. Conclusions GeCo3 is a genomic sequence compressor with a neural network mixing approach that provides additional gains over top specific genomic compressors. The proposed mixing method is portable, requiring only the probabilities of the models as inputs, providing easy adaptation to other data compressors or compression-based data analysis tools. GeCo3 is released under GPLv3 and is available for free download at https://github.com/cobilab/geco3.

Silva, Milton↗
DOE OSTI2022

Chapter 2: Evaluating a Concentrating Solar Power Plantas an Extended-Duration Peaking Resource

We explore the ability of a concentrating solar power (CSP) plant with thermal energy storage (TES) to provide peaking capacity. We focus on future power systems, wherein net load patterns may be significantly different than they are today (e.g., due to higher renewable-energy penetrations). We examine 28 locations in the southwestern United States over an 18-year period. The hourly operation of the CSP plants are simulated to determine their potential to provide energy during an eight-hour peak-load window for each day up to 365 days per year. Our result shows that for the large majority of locations and years, CSP plants with certain configurations (i.e., in terms of solar field and TES sizes) can provide nearly 100% peak-load capacity. We examine also the amount of supplemental energy (e.g.,by using natural gas as a supplemental thermal-energy source) that would be required to ensure that a CSP plant could serve the eight highest-load hours of every day of the year. We find that in most cases, a CSP plant supplemented with natural gas would require less than 5% of the fuel that is used by a natural-gas fired power plant providing the same level of reliable capacity. A series of sensitivity analyses show that these results are robust to the number of peak-load hours and days that are considered and the configuration of the CSP plant.

capacity value↗
DOE OSTI2026

Reactive Transport Modeling with Physics-Informed Machine Learning for Critical Minerals Applications

This study presents a physics-informed neural network (PINN) framework for reactive transport modeling for simulating fast bimolecular reactions in porous media. Accurate characterization of cAhemical interactions and product formation in surface and subsurface environments is essential for advancing critical mineral extraction and related geoscience applications. The proposed methodology sequentially addresses the flow and diffusion–reaction subproblems. The flow field is computed using a mixed formulation, while the diffusion–reaction system is modeled via two uncoupled tensorial diffusion equations reformulated in terms of chemical invariants. PINNs are employed to solve the governing equations, enabling data-efficient, mesh-free prediction of chemical concentration fields. The framework is validated through a series of benchmark problems involving flow in heterogeneous porous media. Initial verification is conducted using patch tests for the flow field, followed by validation of the transport problem with emphasis on preserving non-negativity of concentrations. The complete fast bimolecular reaction scenario is then solved, yielding spatial distributions of reactants and product species. Results demonstrate that the PINNs-based approach effectively captures sharp, mixing-limited reaction fronts and dispersive mixing behavior, offering reliable predictions of reactive plume evolution. These capabilities are crucial for evaluating long-term subsurface behavior in applications such as fluid storage, energy extraction, and efficient extraction of critical minerals.

42 ENGINEERING↗
DOE OSTI2026

Thermal property characterization of phase change materials in building applications: A systematic review of fundamentals, recent progress, and future directions

Phase change materials (PCMs) can reduce building peak loads and enable demand-responsive thermal energy storage (TES), but their deployment depends on reliable measurement and interpretation of thermal properties across laboratory, intermediate, and application scales. Here, this review systematically examines characterization methods, testing protocols, and recent advances for neat PCMs and PCM composites, emphasizing thermal conductivity, enthalpy-related properties (phase change temperature, latent heat, specific heat), and cycling stability. For thermal conductivity, we compare steady-state and transient techniques and note limitations when phase transition and contact resistance affect measurements. For enthalpy–temperature characterization, we discuss differential scanning calorimetry together with intermediate- and bulk-scale methods, including T-history, heat flow meter testing, and three-layer calorimetry (3LC), to generate application-relevant enthalpy–temperature profiles. Cycling stability is organized into four experimental families: thermoelectric–air, fully thermoelectric, water-bath, and in situ chamber approaches, with attention to separating reversible supercooling from true degradation such as phase segregation. We highlight emerging noncontact diagnostics, including infrared thermography and embedded sensing, for spatially resolved validation and multiscale interpretation. Finally, we review the growing use of AI and machine learning for property prediction, inverse characterization from experimental signals, and real-time state estimation in building-integrated TES. Key needs include harmonized protocols, interlaboratory benchmarking, uncertainty reporting, and metadata-rich datasets to accelerate reproducible PCM qualification for grid-flexible buildings.

AI↗
NASA NTRS2010

Parametric Analysis of Life Support Systems for Future Space Exploration Missions

Having adopted a flexible path approach to space exploration, the National Aeronautics and Space Administration is in a process of evaluating future targets for space exploration. In order to maintain the welfare of a crew during future missions, a suite of life support technology is responsible for oxygen and water generation, carbon dioxide control, the removal of trace concentrations of organic contaminants, processing and recovery of water, and the storage and reclamation of solid waste. For each particular life support subsystem, a variety competing technologies either exist or are under aggressive development efforts. Each individual technology has strengths and weaknesses with regard to launch mass, power and cooling requirements, volume of hardware and consumables, and crew time requirements for operation. However, from a system level perspective, the favorability of each life support architecture is better assessed when the sub-system technologies are analyzed in aggregate. In order to evaluate each specific life support system architecture, the measure of equivalent system mass (ESM) was employed to benchmark system favorability. Moreover, the results discussed herein will be from the context of loop-closure with respect to the air, water, and waste sub-systems. Specifically, closure relates to the amount of consumables mass that crosses the boundary of the vehicle over the lifetime of a mission. As will be demonstrated in this manuscript, the optimal level of loop closure is heavily dependent upon mission requirements such as duration and the level of extra- vehicular activity (EVA) performed. Sub-system level trades were also considered as a function of mission duration to assess when increased loop closure is practical. Although many additional factors will likely merit consideration in designing life support systems for future missions, the ESM results described herein provide a context for future architecture design decisions toward a flexible path program.

Swickrath, Michael J.↗
NASA NTRS2011

Parametric Analysis of Life Support Systems for Future Space Exploration Missions

The National Aeronautics and Space Administration is in a process of evaluating future targets for space exploration. In order to maintain the welfare of a crew during future missions, a suite of life support technology is responsible for oxygen and water generation, carbon dioxide control, the removal of trace concentrations of organic contaminants, processing and recovery of water, and the storage and reclamation of solid waste. For each particular life support subsystem, a variety competing technologies either exist or are under aggressive development efforts. Each individual technology has strengths and weaknesses with regard to launch mass, power and cooling requirements, volume of hardware and consumables, and crew time requirements for operation. However, from a system level perspective, the favorability of each life support architecture is better assessed when the sub-system technologies are analyzed in aggregate. In order to evaluate each specific life support system architecture, the measure of equivalent system mass (ESM) was employed to benchmark system favorability. Moreover, the results discussed herein will be from the context of loop-closure with respect to the air, water, and waste sub-systems. Specifically, closure relates to the amount of consumables mass that crosses the boundary of the vehicle over the lifetime of a mission. As will be demonstrated in this manuscript, the optimal level of loop closure is heavily dependent upon mission requirements such as duration and the level of extra-vehicular activity (EVA) performed. Sub-system level trades were also considered as a function of mission duration to assess when increased loop closure is practical. Although many additional factors will likely merit consideration in designing life support systems for future missions, the ESM results described herein provide a context for future architecture design decisions toward a flexible path program.

Swickrath, Michael J.↗
NASA NTRS1990

Studies of the thermal and optical responses of H atoms in solid H2

It was the goal of this reserch project to model both the storage of energy in solid hydrogen in the form of atoms and the conversion of this stored energy into other forms of useful energy. The basic ideas of rocket propulsion originate in classical physics and they remain unchanged. To escape a strong gravitational field, the 'burn time' must be minimized but in negligible force fields, the burn time is unimportant and only the relative masses of rocket to fuel determine a specific exhaust velocity. It is in this latter case that low mass fuels such as hydrogen become very important. The burning of hydrogen in oxygen is a 'benchmark' fuel today providing a specific impulse of 400 seconds or better. More exotic fuels will be needed for many of the interesting explorations of the future but they still must have large energy releases per unit mass. It is in this context that propulsion based on hydrogen atom recombination receives attention and these studies will serve as engineering guides.

Gaines, James R.↗
DOE OSTI2024

Quantum-parallel vectorized data encodings and computations on trapped-ion and transmon QPUs

Compact data representations in quantum systems are crucial for the development of quantum algorithms for data analysis. In this study, we present two innovative data encoding techniques, known as QCrank and QBArt, which exhibit significant quantum parallelism via uniformly controlled rotation gates. The QCrank method encodes a series of real-valued data as rotations on data qubits, resulting in increased storage capacity. On the other hand, QBArt directly incorporates a binary representation of the data within the computational basis, requiring fewer quantum measurements and enabling well-established arithmetic operations on binary data. We showcase various applications of the proposed encoding methods for various data types. Notably, we demonstrate quantum algorithms for tasks such as DNA pattern matching, Hamming weight computation, complex value conjugation, and the retrieval of a binary image with 384 pixels, all executed on the Quantinuum trapped-ion QPU. Furthermore, we employ several cloud-accessible QPUs, including those from IBMQ and IonQ, to conduct supplementary benchmarking experiments.

97 MATHEMATICS AND COMPUTING↗
DOE OSTI2026

Distributed Mafic Rock Resources for Carbon Mineralization in Arizona

Ex-situ carbon mineralization is a process by which CO2 is reacted with alkaline silicate minerals and rocks to produce stable carbonate materials, which can be used for other industrial processes. Arizona, U.S.A., hosts abundant surficial mafic rocks in three young volcanic fields, Geronimo-San Bernardino, San Francisco, and Springerville, and other distributed locations throughout the state. We created a Mafic Rock Resource Inventory (MRRI) that categorizes geochemical, physical, and textural characteristics of a diverse suite of surficial mafic rock samples and provide a benchmark reaction dataset parameterizing the temperature, pressure, and pH conditions best suited ex-situ mineralization in different rock types. MRRI data is publicly available online via a map-viewer. We establish two reaction condition sets, varied in temperature, pressure, and pH, where crystal-rich and glassy rocks reach maximum reaction extent and different carbonate phases are formed. Systematic ex-situ mineralization experiments on 21 diverse rock types show trends in geochemical, mineralogical, and reactivity behavior and establish maximum effective capture capacity. From this, scoria cones in three Arizona volcanic fields have a ~62 Gt effective CO₂ storage capacity with one of the fields having a ~42 Gt storage capacity in lava flows. Reactivity results have applications to alkaline mafic rock resources exposed globally, including producing additional effective storage capacity estimates and scaled commercialization of mafic rock ex-situ mineralization, should reaction extents be improved through advances in mineralization techniques. MRRI data were used to create a Direct Air Capture to Mineralization (DACM) systems model, technoeconomic analysis, and life-cycle assessment. These documents are presented as three appendices.

32 ENERGY CONSERVATION, CONSUMPTION, AND UTILIZATI↗
DOE OSTI2021

University of Minnesota, Twin Cities Final Scientific/Technical Report Small Scale Ammonia Synthesis Using Stranded Wind Energy

Ammonia absorber columns offer an alternative separation unit to replace condensation in the Haber-Bosch synthesis loop. Metal halide salts can selectively separate ammonia from the reactor outlet gas mixture and incorporate it into their crystal lattice with remarkably high thermodynamic capacity. While the salts’ working capacity can be limited and unstable when they are in their pure form, the capacity is stable and can be high when using a porous ceramic support. In this project, we found optimal conditions for sorbent fabrication, we demonstrated benchmark levels of uptake and release of ammonia, and we fabricated and demonstrated a prototype at a scale of 1 kg/day ammonia. This task allowed us to assess improvement in the techno-economic prospects for this new separation approach, making viable more distributed production of green ammonia from geographically dispersed renewable energy sources.

08 HYDROGEN↗
DOE OSTI2025

Autonomous Synthesis of Metastable Materials Using a Modular Mixed-Flow Reactor

Understanding and controlling atomic-level processes at solid-liquid interfaces is key to advancing technologies in energy storage, carbon capture, critical element recovery, and materials synthesis. Many of these processes are dominated by the formation of short-lived intermediate precipitates that determine the final properties of synthesized materials. However, studying these intermediates is challenging due to their sensitivity and the reliance on trial-and-error methods. To address this, we developed an automated variable-volume mixed-flow reactor (MFR) to optimize metastable material synthesis and investigate rapid kinetic processes. This state-of-the-art MFR system, paired with an automated modeling framework, enables efficient synthesis and real-time analysis of transient phases. Benchmarking with advanced capabilities, such as wide-/small-angle X-ray scattering, allows us to resolve fast nucleation and growth dynamics that were previously inaccessible. By combining automation, ML-guided optimization, and tailored kinetic modeling, this approach provides a robust platform for improving material design and achieving precise control over solid-liquid reactions.

36 MATERIALS SCIENCE↗
NASA NTRS1998

Higher-Order Compact Schemes for Numerical Simulation of Incompressible Flows

A higher order accurate numerical procedure has been developed for solving incompressible Navier-Stokes equations for 2D or 3D fluid flow problems. It is based on low-storage Runge-Kutta schemes for temporal discretization and fourth and sixth order compact finite-difference schemes for spatial discretization. The particular difficulty of satisfying the divergence-free velocity field required in incompressible fluid flow is resolved by solving a Poisson equation for pressure. It is demonstrated that for consistent global accuracy, it is necessary to employ the same order of accuracy in the discretization of the Poisson equation. Special care is also required to achieve the formal temporal accuracy of the Runge-Kutta schemes. The accuracy of the present procedure is demonstrated by application to several pertinent benchmark problems.

Wilson, Robert V.↗
DOE OSTI2026

Learning to Trigger: Reinforcement Learning at the Large Hadron Collider

High-throughput scientific facilities such as the Large Hadron Collider depend on real-time event filtering (\textit{triggering}) under tight constraints on bandwidth, latency, and storage. In practice, trigger menus are largely static and hand-tuned and can become suboptimal as detector conditions, pileup, and background composition drift over time. We cast online threshold tuning as a sequential decision-making problem: a reinforcement learning agent ingests streaming summaries of recent rates and signal-sensitive features and updates trigger thresholds to maximize signal efficiency while tracking a target background rate within a tolerance band. We adapt Group-Filtered Policy Optimization (GFPO) to streaming control and introduce two variants (GFPO-F, GFPO-FR) that enforce background rate feasibility during training. On a benchmark that emulates realistic collider operation, we study two representative triggers: a total transverse energy ($H_{T}$) trigger sensitive to pileup variation, and an anomaly-detection (AD) trigger based on reconstruction loss for rare or non-standard signatures. On Monte Carlo streams, our agent increases the fraction of in-tolerance time intervals by 48% ($H_T$) and 28% (AD), with a cumulative gain of up to 2% in signal efficiency on those in-tolerance intervals. Transferring from simulation to \emph{real} collision data (CMS Run 283408), the same agent, without fine-tuning, achieves a 56% ($H_T$) and 28% (AD) in-tolerance improvement over baselines, with further signal-efficiency gain on both triggers. To our knowledge, this is the \emph{first} demonstration of RL-based trigger control on real Large Hadron Collider collision data. Code is available at https://github.com/Zixind/GFPO_LHC (see repo for details).

Ding, Zixin [Chicago U.]↗
DOE OSTI2026

Distributed Tomographic Reconstruction with Quantization

Conventional tomographic reconstruction typically depends on centralized servers for both data storage and computation, leading to concerns about memory limitations and data privacy. Distributed reconstruction algorithms mitigate these issues by partitioning data across multiple nodes, reducing server load and enhancing privacy. However, these algorithms often encounter challenges related to memory constraints and communication overhead between nodes. In this paper, we introduce a decentralized Alternating Directions Method of Multipliers (ADMM) with configurable quantization. By distributing local objectives across nodes, our approach is highly scalable and can efficiently reconstruct images while adapting to available resources. To overcome communication bottlenecks, we propose two quantization techniques based on K-means clustering and JPEG compression. Numerical experiments with benchmark images illustrate the tradeoffs between communication efficiency, memory use, and reconstruction accuracy.

Miao, Runxuan↗