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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 127 records · Page 7
All sourcesNASA NTRSDOE OSTI
DOE OSTI2025

Phenomena Identification and Ranking Table (PIRT) for Heat Pipes

This Phenomena Identification and Ranking Table (PIRT) report provides an evaluation of key phenomena affecting the performance and operational regimes of heat pipes, particularly in the context of heat pipe microreactors (HPMRs). Heat pipes are advanced passive thermal management devices that utilize phase change and capillary action to achieve efficient heat transfer. However, due to the complexity of the phenomena coupled in the heat pipe, including phase change, turbulent transition, and compressibility effects, among others, there is high uncertainty in identifying and ranking the important phenomena affecting the operation of heat pipes and the current knowledge for their modeling and simulation and experimental measurements and instrumentation. This PIRT exercise, conducted as a collaborative effort involving the Department of Energy (DOE) Microreactor Program (MRP), the Nuclear Regulatory Commission (NRC), and university partners systematically identifies, reviews, and prioritizes critical phenomena affecting the operation of heat pipes based on their importance and knowledge levels. The report analyzes phenomena with high importance and low knowledge, such as wick de-wetting, critical heat flux, contact angles, and pressure dynamics, discussing challenges and future research directions for improving their modeling and simulation and experimental measurements. Additionally, the report addresses phenomena with low knowledge that could impact heat pipe operation during non-normal or transient operation, including frozen startup, laminar to turbulent transition, geysering, wick priming, underfilling conditions, surface roughness of the wick, NCGs trapped in the wick, and the timescales of startup and shutdown. This comprehensive evaluation serves as a valuable resource for guiding future research and development efforts, supporting the successful integration of heat pipes into critical applications such as nuclear reactors, and contributing to the advancement of heat pipe technologies in safety-critical industries.

21 - SPECIFIC NUCLEAR REACTORS AND ASSOCIATED PLAN↗
DOE OSTI2026

RH-TRU Waste Streams: HFDA Crucibles Create New Complex Waste Stream

This project focuses on the removal of the Hot Fuel Dissolution Apparatus (HFDA) crucibles from the Hot Fuel Examination Facility’s (HFEF) hot cells to create space for upcoming projects. The project team has created a crucible and pyro-salt non-debris waste stream that can be disposed of at Waste Isolation Pilot Plant (WIPP). Chemical Compatibility Examinations (CCEs) must be performed on candidate waste by reviewing the types of chemicals used in the experiments, information found in INL Process Knowledge Summary Reports (PKSRs), and Environmental Protection Agency guides on chemical compatibility. The CCEs identify which chemicals can be safely combined to ensure adverse reactions do not occur in the waste packages. The CCEs are then used to update the PKSR, Basis of Knowledge, and Acceptable Knowledge documents and demonstrate compliance with the WIPP Waste Acceptance Criteria. Once documents are finalized, they are reviewed and approved by the WIPP Central Characterization Project (CCP) to ensure proper waste stream characterization. After the documents are approved, the crucibles can be packaged and shipped to the Idaho Nuclear Technical and Engineering Center for storage awaiting certification. CCP will certify the waste using the approved documents and a series of confirmatory testing before being shipped and disposed in WIPP’s deep geological repository. Currently, the CCE is in progress and the PKSRs are being updated.

Basis of Knowledge↗
DOE OSTI2026

Analytical models of hydrogen transport in graphite

The importance of graphite-hydrogen chemical reactions to fusion, fission, and hydrogen storage applications, combined with the rapidly evolving knowledge on the underlying mechanisms, has led to the development of multiple models to describe hydrogen transport in graphite. Significant differences exist among these models, resulting from discrepancies in the modeling assumptions, intended degree of fidelity, and conditions of applicability. This paper attempts at reconciling these apparent differences by providing a comprehensive description of the constitutive equations governing hydrogen transport in graphite at high-temperature, identifying outstanding gaps in knowledge, illustrating how these different models approach them, and proposing alternative analytical formulations grounded on experimental results from hydrogen-graphite studies. Governing equations, closing relations, and simplifying assumptions are discussed for hydrogen transport at the inter-granular and intra-granular level, accompanied by compiled experimental data and illustrated energy diagrams associated to the proposed transport mechanisms. Analytical formulations are provided to reproduce competing hypotheses on the mechanisms, supporting the development of a range of computational models that can enable resolution of outstanding knowledge gaps through comparative testing against experimental data.

11 NUCLEAR FUEL CYCLE AND FUEL MATERIALS↗
DOE OSTI2024

An editorial to the Special Issue on “Severe climate Risks”

The history of this Special Issue (https://www.sciencedirect.com/special-issue/10JD7LNJNQ0) indirectly dates back to the early 1990s, when the signature of the United Nations Framework Convention on Climate Change kicked-off an international political process based on one overarching and foundational principle: to avoid “dangerous anthropogenic interference with the climate system” at the global level. More than three decades later, such a principle remains central, though complementary aims made their way through the climate negotiation process, such as the importance of ensuring equity and justice, to give just one example here. Scientific knowledge also considerably progressed and we know more about the range of risks that climate change imposes and will continue to impose to the biosphere and humankind, worldwide and at all territorial levels. It is also clear that societal responses to these risks —“climate adaptation” as we know it— are increasingly happening, but definitely not at the pace of climate risk trends (Berrang-Ford et al., 2021, Erisken et al., 2021, Olazabal and Ruiz De Gopegui, 2021, Magnan et al., 2023a, Reckien et al., 2023, UNEP, 2023). As a result, concerns have emerged over the recent years in both the scientific and policy arenas around the idea that societies may not be able to address all climate risks, and that limits to adaptation and induced residual risks need to be considered more seriously. Such concerns further highlight the continuing importance of the imperative to minimise dangerous anthropogenic interference with the climate system, at any scale. But what does “dangerous interference” mean? How can we decide that we are entering the “dangerous” space, compared to a broader range of climate risks that would qualify as problematic but not necessarily “dangerous”? Who should make such a decision? Which conditions drive risk severity over time, including in the future? And what would be the environmental, economic, social and cultural implications of prioritising some climate risks over others? The Intergovernmental Panel on Climate Change (IPCC) was a pioneer in addressing such questions through the development of the “Key Risks” framing that describes those climate risks having the potential to become dangerous or “severe” over the course of this century (Schellnhuber et al., 2006, Schneider et al., 2007, Oppenheimer et al., 2014, O’Neill et al., 2022). The Fifth and Sixth assessment cycles (AR5 and AR6) went a step further by identifying about 120 Key Risks across regions and sectors, and clustering them into 8 “Representative Key Risks” covering a range of geographical systems (low-lying coasts, and to terrestrial and ocean ecosystems), sectors (critical infrastructure, living standards, human health, food security, and water security) and human dimensions (peace and mobility) (Oppenheimer et al., 2014, O’Neill et al., 2022). This Special Issue was born of the efforts of a range of authors, during the development of the IPCC AR6 main Assessment Report between 2019 and 2022, to characterise Key Risks and Representative Key Risks, and advance knowledge on what shapes “severe climate risks” conceptually as well as in the real-world. The series of papers forming this Special Issue is not intended to cover the topic exhaustively, but rather to give readers an overview through the following narrative: defining “severe climate risks” is highly challenging (Magnan et al., 2023b), but knowledge is expanding on the driving climate hazards (Tebaldi et al., 2023) and their implications on geographical systems, sectors and human dimensions, using here food security (Mirzabaev et al., 2023), human mobility (Gilmore et al., 2024) and peace (Buhaug et al., 2023) as illustrative examples. The overall intention is to support especially decision-makers, whatever the scale or sector considered, in asking severity-driven questions to identify sector- and context-specific “priority” risks from climate change.

54 ENVIRONMENTAL SCIENCES↗
DOE OSTI2025

Phenomena Identification and Ranking Table (PIRT) for heat pipes

Heat pipes are advanced passive thermal management devices that utilize phase change and capillary action to achieve efficient heat transfer. However, due to the complexity of the phenomena coupled in heat pipes, including capillary, phase change, turbulence, and compressibility effects, there are high uncertainties in the predictability of their operational regimes and performance. This PIRT exercise, conducted as a collaborative effort involving the Department of Energy (DOE) Microreactor Program (MRP), the Nuclear Regulatory Commission (NRC), and university partners systematically identifies, reviews, and prioritizes critical phenomena affecting the operation of heat pipes based on their importance and knowledge levels. Additional analyses and discussion are provided for phenomena with high importance and low knowledge, such as wick de-wetting, critical heat flux, contact angles, and pressure dynamics. The discussions included the recognizing challenges and proposing future research directions for both modeling and simulation and experimental efforts. Additionally, the report addresses phenomena with medium importance and low knowledge that could impact heat pipe operation during non-normal or transient operation, including frozen startup, laminar to turbulent transition, geyser boiling, wick priming, underfilling conditions, surface roughness of the wick, NCGs trapped in the wick, and the timescales of startup and shutdown. In conclusion, this comprehensive evaluation serves as a valuable resource for guiding future research and development efforts, supporting the successful integration of heat pipes into critical applications such as nuclear reactors, and contributing to the advancement of heat pipe technologies in safety-critical industries.

21 - SPECIFIC NUCLEAR REACTORS AND ASSOCIATED PLAN↗
DOE OSTI2025

Rapid Adaptation of Chemical Named Entity Recognition Using Few-Shot Learning and LLM Distillation

Named entity recognition (NER) has been widely used in chemical text mining for the automatic identification and extraction of chemical entities. However, existing chemical NER systems primarily focus on scenarios with abundant training data, requiring significant human effort on annotations. This poses challenges for applications in the chemical field, such as catalysis, where many advancements have traditionally relied on trial-and-error investigations and incremental adjustment of variables. This hinders catalysis science and technology progress in addressing emerging energy and environmental crises. In this work, we propose a few-shot NER model that can quickly adapt to extract new types of chemical entities by using only a limited number of annotated examples. Our model employs a metric-learning approach to transfer entity similarity knowledge from high-resource chemical domains (with abundant annotations) to enable effective entity recognition in low-resource specialized domains (limited annotation). We validate the effectiveness of our model on a few-shot chemical NER benchmark built based on six existing chemical NER data sets. Experiments show that the proposed few-shot NER model can achieve reasonable performance with only 5 examples per entity type and shows consistent improvement as the number of examples increases. Furthermore, we demonstrate how the proposed model can be trained with large language model (LLM) annotated data, opening a new pathway for rapid adaptation of NER systems. Furthermore, our approach leverages the knowledge broadness of large language models for chemistry while distilling this knowledge into a lightweight model suitable for efficient and in-house use.

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗
DOE OSTI2024

Influence of Water Sorption on Ionic Conductivity in Polyether Electrolytes at Low Hydration

Ion-containing polymers are subject to a wide range of hydration conditions across electrochemical and water treatment applications. Significant work on dry polymer electrolytes for batteries and highly swollen membranes for water purification has informed our understanding of ion transport under extreme conditions. However, knowledge of intermediate conditions (i.e., low hydration) is essential to emerging applications (e.g., electrolyzers, fuel cells, and lithium extraction). Ion transport under low levels of hydration is distinct from the extreme conditions typically investigated, and the relevant physics cannot be extrapolated from existing knowledge, stifling materials design. In this study, we conducted ion transport measurements in LiTFSI-doped polyethers that were systematically hydrated from dry conditions. A semiautomated apparatus that performs parallel measurements of water uptake and ionic conductivity in thin-film polymers under controlled humidity was developed. For the materials and swelling range considered in this study (i.e., <0.07 g water/g dry polymer electrolyte), ionic conductivity depends nonlinearly on water uptake, with the initial sorbed water weakly affecting conductivity. With additional increases in swelling, more significant increases in conductivity were observed. Remarkably, changes in conductivity induced by water sorption were correlated with the number of water molecules per lithium ion, with the normalized molar conductivity of different samples effectively collapsing onto one another until this unit of hydration exceeded the solvation number of lithium ions under aqueous conditions. Furthermore, these results provide important knowledge regarding the effects of trace water contamination on conductivity measurements in polymer electrolytes and demonstrate that the lithium-ion solvation number marks a key transition point regarding the influence of water on ion transport in ion-containing polymers.

36 MATERIALS SCIENCE↗
DOE OSTI2026

Identification of Solid-Electrolyte Interphase Species by Joint Characterization of Li-Ion Battery Chemistry by Mass Spectrometry and Electrochemical Reaction Networks

The formation and stability of the solid-electrolyte interphase (SEI) play central roles in determining the long-term performance and safety of modern electrochemical energy storage systems. Despite decades of research, the SEI’s heterogeneous, dynamic, and multiphase nature has defied comprehensive molecular-level characterization, creating a critical knowledge gap that limits rational battery design. In this work, we introduce a computational−experimental framework that integrates high-throughput quantum chemistry calculations, data-driven electrochemical reaction networks (eCRNs), stochastic algorithms, and laser desorption/ionization Fourier transform ion cyclotron resonance mass spectrometry (LDI-FTICR-MS) to unravel SEI formation in carbonatebased electrolytes without imposing predefined mechanisms. We constructed the most comprehensive eCRN to date, spanning over 10,000 species and 209 million reactions. Through stochastic network analysis, we successfully recovered 27 species that were previously reported in the literature and predicted 28 novel SEI species nearly doubling our scientific knowledge in this area. Each new species was rigorously confirmed through advanced mass spectral analysis of its distinct molecular and isotopic signatures. We kinetically refined the formation pathways for a select set of both previously reported and novel SEI products, revealing kinetically feasible elementary reaction mechanisms with activation barriers below 1 eV. This computational−experimental approach deepens our molecular-level understanding of SEI chemistry by resolving which species form and through which decomposition mechanisms they emerge. Such knowledge provides the foundation necessary to connect electrolyte composition to the resulting SEI components, a critical step toward a more informed electrolyte development in next-generation lithium-based batteries.

25 ENERGY STORAGE↗
DOE OSTI2025

BioPortal: an open community resource for sharing, searching, and utilizing biomedical ontologies

Abstract BioPortal (https://bioportal.bioontology.org) is the world’s most comprehensive repository of biomedical ontologies. It provides infrastructure for finding, sharing, searching, and utilizing biomedical ontologies. Launched in 2005, BioPortal now includes 1549 ontologies (1182 of them public). Its open, freely accessible website enables anyone (i) to browse the ontology library, (ii) to search for terms across ontologies, (iii) to browse mappings between terms, (iv) to see popularity ratings and recommendations on which ontologies are most relevant to their use cases, (v) to annotate text with ontology terms, (vi) to submit an ontology, and (vii) to request ontology changes. The library of ontologies can be accessed programmatically via a REST application programming interface (API). Recent enhancements include a BioPortal knowledge graph that integrates knowledge from multiple ontologies; a unified data model for interoperability with other knowledge sources; ontology popularity ratings and recommendations for relevant ontologies; and the ability to request ontology changes via a simple user interface that automatically converts user change requests to GitHub Pull Requests that specify the edits that will be made to the ontology upon approval.

Vendetti, Jennifer↗
DOE OSTI2025

PQML: Enabling the Predictive Reproducibility on NISQ Machines for Quantum ML Applications

Quantum computing represents a groundbreaking approach to high-performance computing. In recent years, quantum computers have progressed from single-qubit processors to systems boasting over 400 qubits. The presence of such a large number of qubits offers significant advantages, including enhanced computational speed—a capability beyond classical computing methods. However, the current stage of quantum computing is referred to as the noisy intermediate-scale quantum (NISQ) era. The existence of noise in this era presents challenges in testing quantum computing applications, leading to considerable variance in application results. Furthermore, the diverse noise characteristics observed across different machines exacerbate this issue, complicating the selection of the appropriate machine for application execution. In response to these challenges, we introduce our Predictive Quantum Machine Learning (PQML) tool. This tool is designed to predict outcomes when executing identical quantum machine learning applications—specifically, a critical suite of variational quantum algorithms—across various quantum computers during the NISQ era. This effort relies on data collected over a 12-month period. To the best of our knowledge, this study represents the first attempt to ensure reproducibility across quantum computers for complex circuits. Additionally, we have developed a model capable of forecasting the accuracy of quantum computers for variational quantum algorithms, with a particular emphasis on quantum machine learning as a case study.

Senapati, Priyabrata [Kent State University]↗
DOE OSTI2024

Resources, Training, and Education Under the Heliostat Consortium: Industry Gap Analysis and Building a Resource Database

Concentrating solar power is not a widely deployed or known technology area, and the heliostat workforce community in the United States is currently small, with knowledge and expertise not widely available. The resource, training, and education (RTE) topic within the Heliostat Consortium (HelioCon) was established to address this. RTE encompasses resources, practices, and programs to ensure that (1) newcomers to the heliostat development community have an adequate knowledge base and training to conduct R&D efforts, (2) outsiders to the field are provided with resources and opportunities to join the workforce, and (3) the workforce community is a productive, healthy, and fulfilling environment for all workers. In the first year of the project, a roadmap study was conducted, in which the major gaps in RTE were identified by consulting experts in the industry, with the top gap being the lack of public accessibility to concentrating solar-thermal power (CSP) knowledge. Here, to address this, the HelioCon team has been developing a centralized web-based resource database, containing a reference library, educational videos, lists of components suppliers and software/metrology tools, a power tower plant database, and information on existing standards/guidelines.

14 SOLAR ENERGY↗
DOE OSTI2024

Development and Outcomes of Returning Polycyclic Aromatic Hydrocarbon Exposure Results in the Washington Heights, NYC Community

Report-back of research results (RBRR) is becoming standard practice for environmental health research studies. RBRR is thought to increase environmental health literacy (EHL), although standardized measurements are limited. For this study, we developed a report back document on exposure to air pollutants, Polycyclic Aromatic Hydrocarbons, during pregnancy through community engaged research and evaluated whether the report increased EHL. We used focus groups and surveys to gather feedback on the report document from an initial group of study participants (Group 1, n = 22) and then sent the revised report to a larger number of participants (Group 2, n = 168). We conducted focus groups among participants in Group 1 and discussed their suggested changes to the report and how those changes could be implemented. Participants in focus groups demonstrated multiple levels of EHL. While participant engagement critically informed report development, a survey comparing feedback from Group 1 (initial report) and Group 2 (revised report) did not show a significant difference in the ease of reading the report or knowledge gained about air pollutants. We acknowledge that our approach was limited by a lack of EHL tools that assess knowledge and behavior change, and a reliance on quantitative methodologies. Future approaches that merge qualitative and quantitative methodologies to evaluate RBRR and methodologies for assessing RBRR materials and subsequent changes in knowledge, attitudes, and behavior, may be necessary.

Children’s Environmental Health↗
DOE OSTI2025

BOSC 2025, the 26th Bioinformatics Open Source Conference

The 26th annual Bioinformatics Open Source Conference (BOSC 2025, open-bio.org/events/bosc-2025) brought its community-driven focus on open-source bioinformatics and open science to the 2025 conference on Intelligent Systems for Molecular Biology and the European Conference on Computational Biology (ISMB/ECCB 2025). Since its launch in 2000, BOSC has been the premier annual meeting covering open-source bioinformatics and open science. Framed by two keynote addresses and a thought-provoking panel discussion, the two-day conference included sessions dedicated to open data, analytic tools and pipelines, workflow platforms, knowledge representation, and the application of AI/ML. The first keynote talk was delivered by Christine Orengo: “Working together to develop, promote and protect our data resources: Lessons learnt developing CATH and TED.” A joint session with the Bio-Ontologies and Knowledge Representation (BOKR) track the second day of BOSC started with a keynote talk by Chris Mungall entitled “Open Knowledge Bases in the Age of Generative AI”. A closing panel on Data Sustainability, moderated by Mónica Muñoz Torres, featured panelists Scott Edmunds, Varsha Khodiyar, Tony Burdett, Nicky Mulder, and Chris Mungall. This year, the CollaborationFest collaborative work event that typically precedes or follows ISMB was incorporated as part of the main conference and organized by BOSC with help from the Function and 3D-SIG tracks.

bioinformatics↗
DOE OSTI2024

A Strategic Condition Framework for Energy Innovation

Building upon previous work in innovation, technology, and economic fields, we propose a conceptual framework to address the interplay dynamics of public policy and the value chains of clean energy technology innovation systems, by focusing on market structural and strategic conditions in relation to the rate and direction of knowledge diffusion within activity-based value chains. Our framework extends beyond socio-technical transition models by considering such nuances as: 1) the implications of geography, 2) the locus of knowledge types, 3) the dynamics of financial and knowledge flow, and 4) emphasizing the importance of both market structure and institutional conditions. At the firm level, we consider dynamics of interactions between suppliers and customers, innovation activities, the competitive environment, and the firm’s broader strategic relationship to governance activities and structures; we allow for the fact that each of these aspects of a firm’s identity may have a strategically relevant geographic dimension (e.g., service territories, locational concentration of input resources, etc.). We provide a proof-of-concept application of the U.S. utility-scale solar photovoltaic (PV) and onshore wind sectors, including their interactions with the U.S. power market, which we in present in a web-based information platform (Energy I-SPARK, ei-spark.lbl.gov).

29 ENERGY PLANNING, POLICY, AND ECONOMY↗
DOE OSTI2024

Williston Basin CORE-CM Initiative Final Report

The University of North Dakota Energy & Environmental Research Center (EERC) is leading the Williston Basin Carbon Ore, Rare Earth, and Critical Minerals (CORE-CM) Initiative to drive the expansion and transformation of coal and coal-based resource usage within the Williston Basin to produce rare-earth elements (REEs), CMs, and nonfuel carbon-based products (CBPs). This project is the first phase in a long-term program and set the stage for future work by assessing resource, market, technology, and infrastructure knowledge; identifying knowledge gaps; developing a series of plans to be carried out in future work; and initiating stakeholder engagement. Composed of several tasks, the project sought to identify, characterize, and assess several necessary aspects vital to make this future work a reality. The project’s fundamental task was to characterize the Williston Basin CORE-CM resources. Over 2500 samples from multiple sources were utilized to begin the assessment. Several locations were identified in western North Dakota where sample analysis identified the total REE (TREE) concentration as being over 500 parts per million (ppm), which is at a concentration level that would be suitable to consider for mining and extraction. Current operating coal mines have sufficient concentrations of TREEs for consideration. However, the current data across the basin are still not adequate to fully characterize REE and CM content nor give reliable estimates of the total resource potential. Waste stream reuse was also considered, and several streams were identified which ranged from potential energy sources to chemicals to material wastes. This includes streams that result from oil and gas production. These streams are not fully characterized, and further data are needed before they can be accurately assessed. Infrastructure within the Williston Basin is suitable for expansion of a new industry to mine, extract, and concentrate REEs and CMs. The development of this industry will not only preserve many existing jobs in the coal-mining industry but produce many new jobs. The supply chain for REEs and CMs is currently controlled outside of the United States in nations such as China, but the potential to develop the supply chain within the basin is considered possible. Processing of the mined materials for REEs and CMs needs further research. The technology and knowhow exist outside of the United States, and within the country much of the knowledge has been lost and must be regained. To develop the supply chain and regain lost processing technology, the creation of technology innovation centers (TICs) is crucial. The Williston Basin contains several similar centers and entrepreneurial assistance for other industries that can be applied in the development of REE and CM innovation centers. Education to develop the new skill sets required is also needed. Outreach is important for the development of the REE and CM industry within the basin. Understanding throughout federal and state governments, state agencies, industry, and resource end users is vital for the industry to form and grow. Through this project these groups have been contacted through bulletins, presentations, webinars, and annual symposiums. The report is a summary of the work conducted and throughout refers to a series of appendixes which contain more thorough and specific information about each section.

01 COAL, LIGNITE, AND PEAT↗
DOE OSTI2025

Technology Transfer from Fermi Research Alliance to Itasca Plastics for the purpose of Commercializing Scintillator Material

Researchers at the Fermi National Accelerator Laboratory (Fermilab) developed extruded plastic scintillator in the late 1990s, which was first used in the D-Zero experiment. Extruded plastic scintillator is currently produced at Fermilab and is used in particle detectors worldwide. The purpose of this CRADA is to transfer the knowledge related to the Fermilab extrusion process to Itasca Plastics, Inc. (Itasca Plastics). Much of this knowledge is contained in documentation that is in the public domain, although it is distributed over several communications (papers, conference records, etc.) and over several years. Under this CRADA Fermilab will assemble the information, provide it to Itasca Plastics and provide limited consulting to complete the knowledge transfer. If the transfer is successful, Itasca Plastics will be able to establish a U.S. commercial manufacturing capability for extruded scintillator material that can be used for high energy physics and commercial applications.

36 MATERIALS SCIENCE↗
DOE OSTI2025

Bioremediation of Chlorinated Volatile Organic Compounds: DOE Experiences and Lessons Learned

From the mid-1980s to the present, the Department of Energy (DOE) has developed, tested, and deployed diverse bioremediation strategies for chlorinated volatile organic compounds (cVOCs). A systematic review of these projects after decades of activity provides an opportunity to identify crosscutting themes and lessons learned. The knowledge provided by a DOE bioremediation retrospective represents a resource to support current and future bioremediation operations, and future decisions related to cVOC bioremediation. This systematic review examined the design, objectives, performance and outcomes for remediation projects at DOE sites including Savannah River, Hanford, Idaho, Mound and Pinellas. The results were used to identify emergent themes to provide actionable insights. The bioremediation retrospective technical team first developed standardized criteria to support the systematic review. Then, the evaluation was performed using a sequential process that was informed by local technical experts who identified and provided the structured information that served as the basis for the evaluation. The participation of these experts was invaluable to the effort. Importantly, DOE cVOC bioremediation efforts were implemented based on the foundational knowledge developed by U.S. Department of Defense (DoD) strategic and applied environmental technology development and certification programs, as well as technical, policy and regulatory guidance from the U.S. Environmental Protection Agency (EPA), Interstate Technology and Regulatory Council (ITRC), U.S. Geological Survey (USGS), industry, and universities. To maximize the value of the DOE cVOC bioremediation retrospective, the systematic review strategy focused on identifying important DOE-specific experiences, trends and lessons learned that would extend the knowledge available from these other key entities.

12 MANAGEMENT OF RADIOACTIVE AND NON-RADIOACTIVE W↗
DOE OSTI2024

Neutrons in Structural Biology: Challenges and Opportunities (Workshop Report)

Gaining a thorough understanding of biological systems requires building our knowledge about biological processes from the level of atoms and electrons, and up to whole organisms. Such comprehensive knowledge will allow for a predictive understanding of complex biological systems behavior. It will guide us in the design and development of novel therapeutics and vaccines to tackle existing health threats and to prepare for future pandemics, and it will provide information necessary to create new biomaterials and bio-inspired technologies through manipulation of biological macromolecules, their assemblies, single cells and even microorganisms. Reaching these goals will require a synergistic combination of multiple experimental techniques with molecular calculations and predictive simulations, and the design and development of new techniques and capabilities that bridge current knowledge and technology gaps. Neutron scattering provides unique information about the biomacromolecular structure and function and can play a major role in achieving these goals. A workshop was held to engage the scientific community in identifying pressing challenges in biochemistry, structural biology, enzymology and structure-guided drug design not solved with the current neutron scattering technologies or utilizing other structural biology techniques such as X-ray crystallography, NMR, and cryo-EM. The workshop brought together structural biology, biochemistry and computational experts, as well as early career researchers and students, creating a forum for discussing scientific advancement and collaboration. The workshop included a one-day satellite training workshop where graduate students and postdoctoral researchers were educated in the application of neutron crystallography and small-angle scattering in structural biology. Furthermore, the Instrument Scientific Advisory Board (ISAB) for the development of a macromolecular neutron diffractometer at ORNL’s Second Target Station was introduced at the workshop. The major outcome was that neutrons can provide atomic-level understanding of biomacromolecular structure, function and dynamics which is of paramount importance for addressing the identified challenges. Neutron crystallography, in particular, can resolve long-standing biochemical issues regarding enzyme function by delineating the underlying chemistry and can have a major impact on the design of small-molecule therapeutics, especially in combination with molecular computation (quantum chemistry and molecular dynamics simulations) and the emerging artificial intelligence (AI)-assisted drug design technologies. The unique properties of neutrons, including their high sensitivity to hydrogen and their non-destructive nature, make them ideal probes of biological matter. There is a palpable need in the scientific community to expand and enhance the impact of neutron sciences on biology. Neutron crystallography is the only structural biology method capable of determining positions of all hydrogen atoms in proteins, nucleic acids and their complexes at near-physiological temperatures and of unstable species at cryogenic temperatures. Moreover, neutron analysis is non-ionizing, non-destructive and does not perturb the structure or redox chemistry of active site metal centers and clusters in proteins, which can be invaluable for studying radiation-sensitive metalloprotein complexes. Further, neutron energies used in scattering applications are similar to atomic motions, permitting neutron spectroscopies to characterize the dynamics of biomacromolecules on the picosecond to microsecond timescales. The different sensitivities of neutrons to protium (H) and deuterium (D) isotopes of hydrogen allow enhanced visibility of specific parts of biological complexes through isotopic labeling. The impact of neutrons will be most powerful when neutron scattering is combined with complementary experimental techniques that use photons and electrons, and with high-performance computing. The interconnection and mutuality of the experimental and theoretical capabilities will drive discoveries in biological and health sciences to generate more complete picture of complex biological systems. The major limitation in the field of biological neutron crystallography has been signal-to-noise, demanding large samples that are difficult to produce for the majority of biomacromolecules and limiting the applicability of this technique in biological sciences. A neutron crystallography instrument at the Second Target Station will revolutionize biological science with neutrons by engaging a large scientific community of structural biologists, enabling successful neutron diffraction experiments from radically smaller biomacromolecular crystals, resolving unanswered biochemical questions, and meaningfully contributing to rational drug design. The meeting highlighted 10 grand challenges that will be addressed with this advanced capability over the next decade and beyond, and the recommendations required to help address them are given below.

59 BASIC BIOLOGICAL SCIENCES↗