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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 OSTI2024

Early Career Researcher Support for Foundations of Molecular Modeling and Simulation Conference

This project enabled 14 early career researchers, including graduate students and postdocs, to attend the 8th triennial conference on Foundations of Molecular Modeling and Simulation (FOMMS 2022), which took place in Delavan, WI (Lake Geneva area), from July 17 to 21, 2022. Molecular-level modeling and simulation, which serve as critical tools for advancing science and engineering in a myriad of applications, were at the forefront of discussions. These ranged from the design of new materials for various energy applications to insights into the interaction between drug molecules and protein receptors within the body.

97 MATHEMATICS AND COMPUTING↗
DOE OSTI2024

AI Foundation Models for Science [Slides]

This presentation deals with three main points: why answer science questions with AI, trusting AI for science, and foundation models for science.

97 MATHEMATICS AND COMPUTING↗
DOE OSTI2024

Disruption avoidance via island suppression: the crucial roles of DIII-D and foundational research

The FESAC long range plan calls out disruption avoidance and mitigation as key remaining technical gaps. In discussing the roles of DIII-D and NSTX-U, the FESAC long range plan says “Additional research on these facilities, in combination with private and international collaborations, continuing support of existing university tokamak programs, and utilization of US expertise in theory and simulation, is needed to find solutions to remaining technical gaps. These gaps include disruption prediction, avoidance, and mitigation …”. Disruptions pose an existential threat to ITER and to FPPs. For a fusion reactor, unplanned shutdowns caused by disruptions will be a significant barrier to connecting such a reactor to the electric grid, even if disruption mitigation is successful. Disruption studies for ITER in recent years have largely focused on disruption mitigation (e.g., pellet injection), motivated by near-term deadlines for finalizing the design of the mitigation hardware. It is recognized, however, that mitigation alone will not suffice. The 2022 U.S. ITER Research Needs Workshop Report states that ”[d]isruptions are considered the largest threat to the ITER Research Program”, and that “[m]itigation should be a last resort”. As we discuss below, there are unresolved foundational issues that play a critical role in avoidance, and DIII-D is an ideal device for generating the data needed to address these issues.

70 PLASMA PHYSICS AND FUSION TECHNOLOGY↗
DOE OSTI2024

The Foundational Industrial Energy Dataset (FIED): Open-Source Data on Industrial Facilities

The state of data on industrial energy use has co-evolved over several decades with the demands of industrial energy analysis. The most recent development - analysis in support of decarbonizing the industrial sector - has changed the characteristics of industrial data that are useful for analysts and model developers. Although data and its collection processes may be cast from a conventional viewpoint as objective and free from the influence of social dynamics, this provides an incomplete picture of not only the processes by which information is generated, but also the limitations and opportunities of data to be useful for analysis. The foundational industry energy data set (FIED) is a result of the confluence of trends in open data and the demand for higher resolution industrial energy analysis. The general approach to compiling the FIED involves accessing, filtering, and formatting data published by federal organizations on the Internet for public use. Unlike most industrial energy datasets, which are published by the U.S. Energy Information Administration (EIA), the FIED relies on core datasets from the U.S. Environmental Protection Agency (EPA). The FIED addresses several of the areas of growing disconnect between the demands of industrial energy analysis and the state of industrial energy data by providing unit-level characterization - including estimates of energy use, greenhouse gas emissions, and design capacities - for facilities that are identified by latitude and longitude. This enables local-level analysis of existing combustion equipment, as well as regional comparisons with traditional industrial energy data estimates. The report summarizes the general logic behind compiling the FIED. The FIED itself and its Python code are available from OpenEI and GitHub, respectively.

29 ENERGY PLANNING, POLICY, AND ECONOMY↗
DOE OSTI2024

The Essence of Cryptol: A Denotational Cryptol Interpreter in Coq for Foundational Assurances for Quantum Resistant Cryptosystems

Systems of the utmost consequence need a means to establish authenticity of software and data. Cryptosystems implement authentication, but can be vulnerable to cryptographic and implementation attacks. With the threat of quantum cryptographic attacks, “post-quantum” cryptosystems (PQCs) must be henceforth used in these systems. However, the new cryptography needs new ways to, rigorously and machine-checkably, prove systems free of vulnerabilities. We propose a retargetable capability to rapidly instantiate proven correct postquantum cryptosystems through novel proof-carrying synthesis and proof-automation technique, extending those proven successful on existing systems. This capability is crucial to meeting the cryptographic requirements for future high-consequence systems. Since specifications for high consequence cryptography are presently captured in a domain specific language known as Cryptol. While this can enable convenient fully automated reasoning about Cryptol specificaitons and implementations via the Software Analysis Workbench (SAW), Cryptol has expressivity gaps, so that cryptosystems with probabilistic programming features like Falcon cannot be fully expressed in the language. Moreover, SAW’s automation fails for programs and specificaitons with inductive and recursive structure, as in the Sphincs+ PQC. Finally, Cryptol and SAW together represent some 200,000 lines of unverified Haskell, so that the any guarantees about high consequence cryptography are presently contingent on a large, unverified, yet trusted computing base. The first step of the larger project of agile, assured crpytography is therefore to provide a formal, mechanized semantics for Cryptol, so that the specifications expressed by cryptographers in Cryptol can be reasoned about and compiled into performant implementations with a foundational, machine checkable certificate of correctness. This report describes our work on this first step, culminating in the design of a certified denotational interpreter, in Coq, for core Cryptol.

97 MATHEMATICS AND COMPUTING↗
DOE OSTI2025

Partial Support of the Fast-Track Consensus Study on Foundational Research Gaps and Future Directions for Digital Twins (Final Report)

This study from the National Academies of Sciences, Engineering, and Medicine was launched to explore the foundational research gaps and opportunities for digital twins. As part of the information gathering process, the committee organized three targeted workshops—in engineering, climate sciences, and biomedical sciences—to better understand domain-specific nuances and barriers to developing digital twins. These sessions enabled cross-sector experts to surface field-specific needs, challenges, and open questions related to digital twins. Thousands of participants across multiple domains engaged in the discussions, which workshops were summarized in three separate Proceedings-in-Brief.

42 ENGINEERING↗
DOE OSTI2025

Evaluating Tools and Technologies for Monitoring Baleen Whales During Offshore Wind Foundation Installation

Impacts to baleen whales are of particular concern in the context of offshore wind development because of their conservation status, the overlap of their habitat with current and planned offshore wind energy facilities, and their expected sensitivity to low-frequency sounds, such as those produced during pile driving. Therefore, this report focuses on monitoring technologies capable of detecting this species group. The scope of this report is to assess the current state of technologies and methods for monitoring baleen whales in low- and no-light conditions in conjunction with offshore wind foundation installation. This work considers the performance of various sensing technologies that can be used to observe the presence of baleen whales near offshore construction activities. The scope of work includes: 1. Technology Performance Metrics – Identify metrics that can be used to assess technology performance. 2. Technology Evaluation – Synthesize the past performance of technologies with respect to the performance metrics based on available literature. 3. Technology Characterization Framework – Describe a potential framework to characterize technology performance with a standardized approach. 4. Technology Research and Development Needs – Identify future needs and opportunities for research, development, and deployment to improve technologies.

17 WIND ENERGY↗
DOE OSTI2026

Knowledge-Based Hazardous Waste Determinations for Solar Photovoltaic (PV) Modules: A Foundational Study

This report explores using "generator knowledge" to determine whether a solar photovoltaic (PV) module must be managed as hazardous waste prior to recycling or landfilling. Generator knowledge is a legal term and existing regulatory pathway for making a hazardous waste determination that has been used by other industries but is a relatively unknown option to the PV industry. In the United States, a hazardous waste determination often acts as a pre-requisite to recycle or landfill a PV module. The results of the hazardous waste determination dictate whether the PV module must be managed as hazardous waste or nonhazardous solid waste. Managing a PV module as hazardous waste requires compliance with stringent U.S. federal and state hazardous waste law. In addition to increased management costs, which can be ten times higher, legal liability for PV modules regulated as hazardous waste is also heightened with both civil and criminal penalties for noncompliance which includes making an inaccurate or faulty hazardous waste determination. The most common reason a PV module would be regulated as hazardous is if it contains a regulated metal in an amount that equals or exceeds the toxicity characteristic limits. To determine whether a PV module exhibits a hazardous characteristic, the regulated person/entity must "apply knowledge...in light of the materials and processes used." In the absence of adequate knowledge to determine whether the PV module is hazardous, it must be tested using Test Method 1311 Toxicity Characteristic Leaching Procedure (TCLP) or an equivalent EPA-approved method. Although TCLP is the predominant method used to today to make a hazardous waste determination for PV modules, evidence from this study concludes it is not practical to TCLP test every PV module even in a single utility-scale installation, and a scalable solution is needed. This study finds that knowledge-based hazardous waste determinations may allow a regulated person/entity to make a hazardous waste determination for more than one PV module at one time - making this regulatory pathway a potential scalable solution. Through legal analysis and interviews with 44 experts, the authors explore what it means to make an accurate knowledge-based hazardous determination for PV modules considering sources and forms of information as well as potential limitations. The work aims to provide a foundation for building consensus on whether knowledge-based hazardous determinations are a viable, scalable industry approach for solar.

29 ENERGY PLANNING, POLICY, AND ECONOMY↗
DOE OSTI2025

AI-Assisted Conceptual Development of a Pre-Geometric Cosmological Model - An Exercise in AI-Assisted Conceptual Framework Generation, Paper I: Foundations and Replication Dynamics

We develop a pre-geometric cosmological framework in which existence is identified with a finite amount of unstructured energy possessing vibration as its only intrinsic property. This vibrational substrate occupies an open, bounded spectral interval $(\omega_{\min},\omega_{\max})$, ensuring finiteness of total energy and excluding infinitely stable configurations. The substrate evolves under two fundamental and competing tendencies---excitation, which amplifies coherence, and randomization, which scrambles it. Their balance produces a metastable unstructured regime in which rare fluctuations may form long-lived self-consistent spectral configurations. Because the substrate is finite and subject to competing order--disorder dynamics, no coherent configuration can be perpetually stable. We show that the only mechanism capable of sustaining long-lived organization is a replication instability: a coherent unit may reproduce into multiple offspring according to a general $1\!\to n$ rule. Replication consumes energy from the finite substrate, breaks the metastable symmetry, and induces a discrete notion of event time through the replication tick $\Delta\tau$. Temporal succession is defined through correlation ordering of spectral microstates, producing an intrinsic pre-causal structure. The compactness of the spectral domain imposes minimal and maximal timescales, bounds the internal coherence of emergent units, and limits their proliferation. These spectral constraints serve as precursors for the emergence of geometry, adjacency, and a limiting propagation speed, developed in subsequent papers of this series. Paper I provides the foundational axioms (PG1--PG9) governing the spectral substrate, its metastable dynamics, the formation of coherent units, and the necessity of replication, establishing a fully pre-geometric stage from which causal and geometric structure naturally emerge.

79 ASTRONOMY AND ASTROPHYSICS↗
DOE OSTI2024

The Foundational Industry Energy Dataset: Unit-level Characterization and Derived Energy Estimates for Industrial Facilities in 2017

The Foundational Industry Energy Dataset (FIED) addresses several of the areas of growing disconnect between the demands of industrial energy analysis and the state of industrial energy data by providing unit-level characterization by facility. Each facility is identified by a unique registryID, based on the U.S. Environmental Protection Agency (EPA) Facility Registry Service, and includes its coordinates and other geographic identifiers. Energy-using units are characterized by design capacity, as well as their estimated energy use, greenhouse gas emissions, and physical throughput using 2017 data from the EPA's National Emissions Inventory and Greenhouse Gas Reporting Program. An overview of the derivation methods is provided in a separate technical report which will be linked after publication. The Python code used to compile the dataset is available in a GitHub repository. An updated 2020 version is under development.

Array↗
DOE OSTI2015

Rational engineering of Geobacter sulfurreducens electron transfer components: A foundation for building improved Geobacter -based bioelectrochemical technologies

Multiheme cytochromes have been implicated in Geobacter sulfurreducens extracellular electron transfer (EET). These proteins are potential targets to improve EET and enhance bioremediation and electrical current production by G. sulfurreducens . However, the functional characterization of multiheme cytochromes is particularly complex due to the co-existence of several microstates in solution, connecting the fully reduced and fully oxidized states. Throughout the last decade, new strategies have been developed to characterize multiheme redox proteins functionally and structurally. These strategies were used to reveal the functional mechanism of G. sulfurreducens multiheme cytochromes and also to identify key residues in these proteins for EET. In previous studies, we set the foundations for enhancement of the EET abilities of G. sulfurreducens by characterizing a family of five triheme cytochromes (PpcA-E). These periplasmic cytochromes are implicated in electron transfer between the oxidative reactions of metabolism in the cytoplasm and the reduction of extracellular terminal electron acceptors at the cell's outer surface. The results obtained suggested that PpcA can couple e - /H + transfer, a property that might contribute to the proton electrochemical gradient across the cytoplasmic membrane for metabolic energy production. The structural and functional properties of PpcA were characterized in detail and used for rational design of a family of 23 single site PpcA mutants. In this review, we summarize the functional characterization of the native and mutant proteins. Mutants that retain the mechanistic features of PpcA and adopt preferential e - /H + transfer pathways at lower reduction potential values compared to the wild-type protein were selected for in vivo studies as the best candidates to increase the electron transfer rate of G. sulfurreducens . For the first time G. sulfurreducens strains have been manipulated by the introduction of mutant forms of essential proteins with the aim to develop and improve bioelectrochemical technologies.

59 BASIC BIOLOGICAL SCIENCES↗
DOE OSTI2017

Transdisciplinary Foundations of Geospatial Data Science

Recent developments in data mining and machine learning approaches have brought lots of excitement in providing solutions for challenging tasks (e.g., computer vision). However, many approaches have limited interpretability, so their success and failure modes are difficult to understand and their scientific robustness is difficult to evaluate. Thus, there is an urgent need for better understanding of the scientific reasoning behind data mining and machine learning approaches. This requires taking a transdisciplinary view of data science and recognizing its foundations in mathematics, statistics, and computer science. Focusing on the geospatial domain, we apply this crucial transdisciplinary perspective to five common geospatial techniques (hotspot detection, colocation detection, prediction, outlier detection and teleconnection detection). We also describe challenges and opportunities for future advancement.

Xie, Yiqun↗
DOE OSTI2023

Energy Efficiency as a Foundational Technology Pillar for Industrial Decarbonization

The U.S. government aims to achieve net-zero greenhouse gas emissions by 2050 to reduce the severe impacts of climate change. The U.S. industrial sector will become a focal point for decarbonization since it accounts for 33% of the nation’s primary energy use and 30% of its energy-related CO2 emissions. Industrial emissions are also expected to increase by 15% through 2050, making the industrial sector a logical target for decarbonization efforts. Energy efficiency technology pathways provide low-cost, foundational routes to decarbonization that can be implemented immediately. Energy efficiency technology pathways, such as strategic energy management, system efficiency, smart manufacturing, material efficiency, and combined heat and power, are well established and would immediately reduce energy use and emissions. However, their role in the aggressive net-zero decarbonization pathway for the industrial sector is still unclear. This study aims to address energy efficiency pathways for decarbonization, and reviews studies related to these technologies for industrial decarbonization through 2050. This study identifies different strategies for the industrial sector in general and that are specific to six energy-intensive industries: iron and steel; chemical; food and beverage; petroleum refining; pulp and paper; and cement. Finally, a path toward the successful implementation of energy efficiency technologies is outlined.

Strategic energy management↗
DOE OSTI2016

The theoretical foundation of 3D Alfvén resonances: normal modes

We consider the resonant coupling of fast and Alfvén magnetohydrodynamic (MHD) waves in a 3D equilibrium. Numerical solutions to normal modes (∝exp (−iωt)) are presented, along with a theoretical framework to interpret them. The solutions we find are fundamentally different from those in 1D and 2D. In 3D there exists an infinite number of possible resonant solutions within a “Resonant Zone,” and we show how boundary conditions and locally 2D regions can favor particular solutions. A unique feature of the resonance in 3D is switching between different permissible solutions when the boundary of the Resonant Zone is encountered. The theoretical foundation that we develop relies upon recognizing that, in 3D, the orientation of the resonant surface will not align in a simple fashion with an equilibrium coordinate. We present a method for generating the Alfvén wave natural frequencies for an arbitrarily oriented Alfvén wave, which requires a careful treatment of scale factors describing the background magnetic field geometry.

79 ASTRONOMY AND ASTROPHYSICS↗
DOE OSTI2025

FM4NPP: A Scaling Foundation Model for Nuclear and Particle Physics

Large language models have revolutionized artificial intelligence by enabling large, generalizable models trained through self-supervision. This paradigm has inspired the development of scientific foundation models (FMs). However, applying this capability to experimental particle physics is challenging due to the sparse, spatially distributed nature of detector data, which differs dramatically from natural language. This work addresses if an FM for particle physics can scale and generalize across diverse tasks. We introduce a new dataset with more than 11 million particle collision events and a suite of downstream tasks and labeled data for evaluation. We propose a novel self-supervised training method for detector data and demonstrate its neural scalability with models that feature up to 188 million parameters. With frozen weights and task-specific adapters, this FM consistently outperforms baseline models across all downstream tasks. The performance also exhibits robust data-efficient adaptation. Further analysis reveals that the representations extracted by the FM are task-agnostic but can be specialized via a single linear mapping for different downstream tasks.

72 PHYSICS OF ELEMENTARY PARTICLES AND FIELDS↗