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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 163 records · Page 9
All sourcesNASA NTRSDOE OSTI
DOE OSTI2024

Symbolic construction of the chemical Jacobian of quasi-steady state (QSS) chemistries for Exascale computing platforms

The Quasi-Steady State Approximation (QSSA) can be an effective tool for reducing the size and stiffness of chemical mechanisms for implementation in computational reacting flow solvers. However, for many applications, the resulting model still requires implicit methods for efficient time integration. Here, in this paper, we outline an approach to formulating the QSSA reduction that is coupled with a strategy to generate C++ source code to evaluate the net species production rates, and the chemical Jacobian. The code-generation component employs a symbolic approach enabling a simple and effective strategy to analytically compute the chemical Jacobian. For computational tractability, the symbolic approach needs to be paired with common subexpression elimination which can negatively affect memory usage. Several solutions are outlined and successfully tested on a 3D multipulse ignition problem, thus allowing portable application across chemical model sizes and GPU capabilities. The implementation of the proposed method is available at https://github.com/AMReX-Combustion/PelePhysics under an open-source license.

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗
DOE OSTI2025

A universal implementation of radiative effects in neutrino event generators

Due to the similarities between electron-nucleus (eA) and neutrino-nucleus scattering (νA), eA data can contribute key information to improve cross-section modeling in eA and hence in νA event generators. However, to compare data and generated events, either the data must be radiatively corrected or radiative effects need to be included in the event generators. We implemented a universal radiative corrections program that can be used with all reaction mechanisms and any eA event generator. Our program includes real photon radiation by the incident and scattered electrons, and virtual photon exchange and photon vacuum polarization diagrams. It uses the “extended peaking” approximation for electron radiation and neglects charged hadron radiation. This method, validated with GENIE, can also be extended to simulate νA radiative effects. This work facilitates data-event-generator comparisons used to improve νA event generators for the next-generation of neutrino experiments. Program Title: emMCRadCorr CPC Library link to program files:https://doi.org/10.17632/hmsxg82vnf.1 Developer's repository link:https://github.com/e4nu/emMCRadCorr Licensing provisions: AGPLv3 Programming language:C++ Nature of problem: Radiative effects can significantly modify the event kinematics and the resulting cross-sections. Such effects must be accounted for when comparing event generators to eA data. Existing radiative correction codes are tailored to specific processes and topologies, and are limited to a restricted phase space defined by the spectrometer acceptance. Therefore, a more general approach is required to apply radiative corrections to semi-inclusive and exclusive eA measurements. Solution method: Our program incorporates real photon radiation from both the incident and scattered electrons, as well as virtual photon exchange and photon vacuum polarization effects. It employs the “extended peaking” approximation for electron radiation while neglecting contributions from charged hadron radiation. The code is fully decoupled from event generator codes and can be used for all event generators in the market.

72 PHYSICS OF ELEMENTARY PARTICLES AND FIELDS↗
DOE OSTI2026

Scaling open-weight large language models for hydropower regulatory information extraction: A systematic analysis

Information extraction from regulatory and technical documents using large language models (LLMs) involves practical trade-offs between extraction quality and computational cost. We evaluate eight open-weight LLMs spanning 0.6B–70B parameters on hydropower licensing documents and report deployment-oriented evidence under a unified extraction schema and evaluation protocol. Across the model set, we observe clear scale-dependent trends in both baseline extraction quality and the effectiveness of reflective reasoning (self-checking) under our fixed-prompt, no-augmentation setting. Mid-scale models often provide a favorable balance of accuracy and efficiency, whereas the smallest models show limited or inconsistent gains from the reasoning variants tested. Larger models achieve the highest overall F1 scores but incur substantially greater compute and infrastructure requirements. We further find that reliability failure modes can distort conventional metrics in this domain: in particular, high recall can coincide with systematic extraction errors when models fabricate values for fields that are absent from the source text, underscoring the importance of conservative null handling and evidence-grounded evaluation. Overall, our study provides a reproducible resource–performance comparison for open-weight LLM-based extraction in hydropower regulatory documentation and offers practical guidance for model selection under different deployment constraints.

Evaluation protocol↗
DOE OSTI2025

Strategy to safely enable X-ray computed tomography examination of highly radioactive tristructural isotropic nuclear fuel

Nondestructive post-irradiation examination of nuclear fuels and materials is useful in collecting data to inform commercial licensing of new nuclear concepts. This work details the planning, shielding design, and workflow of an X-ray computed tomography examination of an irradiated AGR-5/6/7 fuel compact with a dose rate of 1318 R/hr on contact from both β and ɤ-ray radiation with 120 R/hr of the dose rate coming exclusively from ɤ-rays. Post-irradiation examination of highly radioactive samples can help reduce the timeframe from conceptualization of novel nuclear concepts to their commercial implementation as not only is less time spent waiting for experiments to decay away to acceptable levels for examinations, but data from these experiments can more quickly inform model efforts and subsequent experiments. While this work represents the hottest radiological sample that has been openly transported and examined at Idaho National Laboratory’s Irradiated Materials Characterization Laboratory to date, it is anticipated that this work and its lessons learned will facilitate future examinations of similar or even more radioactive specimens.

42 - ENGINEERING↗
DOE OSTI2024

Versatile TRISO fuel particle modeling in Bison

Tri-structural isotropic (TRISO) fuel particles are a key component in several previous and current reactors as well as in a variety of novel nuclear reactor designs. Interest in TRISO fuel is on the rise, necessitating considerable computer modeling of TRISO fuel behavior in order to support related design and licensing activities. The Bison nuclear fuel performance code, which offers a full set of capabilities for modeling TRISO fuels, makes it easier to explore the various important aspects of TRISO fuel behavior. One key advantage of Bison is its ability to create meshes in 1D, 2D, and 3D. Users can customize these meshes for specific geometries, mesh densities, and use cases. This enables a wide variety of analyses, including thermal, structural, mass diffusion, homogenization, and statistical failure analyses. Furthermore, the meshing capability simplifies analysts’ workflows. The inherent mesh generation capability eliminates the need for separate mesh-generating software and mesh file management. Also, the fact that the meshes are customizable makes it straightforward to automate an investigation over a range of geometric parameters or mesh densities. Here, the present paper highlights the ease with which Bison may be used to create meshes for both simple and relatively complex TRISO fuel particles, and it explores the types of analyses enabled by these meshes.

11 NUCLEAR FUEL CYCLE AND FUEL MATERIALS↗
DOE OSTI2025

Irradiation of an enriched uranium (NaCl-UCl 3 ) fuel salt capsule, summary of nondestructive post-irradiation examinations, and solidification modeling

Molten salt reactors (MSRs) are gaining attention due to their potential for safe, carbon-free nuclear energy with reduced waste. However, licensing these reactors is hindered by limited experimental data on fueled salts, both pre- and post-irradiation. Here, the novel Molten-salt Research Temperature-controlled Irradiation (MRTI) vehicle was designed to address knowledge gaps in irradiating enriched‑uranium-bearing salts. The MRTI experiment irradiated 13 cm 3 of UCl₃-NaCl (93 % U-235) salt in the Neutron Radiography (NRAD) Reactor, achieving a burnup of 0.196 GWd/MTU over 390 h. Despite a heater failure, the thermocouple data suggested fission heat kept the salt molten. The MRTI assembly was remotely disassembled for nondestructive post-irradiation examination (PIE), which included precision gamma-ray scanning (PGS) and neutron radiography. Radiograph images showed the location of the salt and the solidification pattern. PGS results provided an early indication that activated materials of construction did not increase in relative intensity in the region of the capsule where the salt was in contact with the material of construction. Additionally, PGS data showed the presence of several gamma emitting fission products, such as Nb-95, Zr-95, Ru-103, Ce-141, and La-140, where Ru-103 had the highest counts at the bottom of the capsule. Computational fluid dynamics modeling supported observations of salt solidification patterns and proved to be a valuable tool to inform PIE activities. The MRTI experiment has thus far provided critical data and lessons learned for fuel salt PIE activities, essential for advancing the technical readiness of MSRs.

11 - NUCLEAR FUEL CYCLE AND FUEL MATERIALS↗
DOE OSTI2026

SMR safety through HTTF modeling and benchmark efforts for code validation for gas-cooled reactor applications

Accurate modeling and simulation tools for thermal-hydraulics calculations are a key element needed to design and license new advanced reactors including Small Modular Reactors (SMR) and Microreactors. Uncertainties in modeling and simulation can have significant safety and economic implications. The High Temperature Test Facility (HTTF) at Oregon State University (OSU) is a scaled integral effects experiment designed to investigate transient behavior in high-temperature gas-cooled prismatic-block nuclear reactors. High-quality measurement data is available from the HTTF that is suitable for a thermal-hydraulics code validation benchmark for gas-cooled reactor simulations. Here, this paper summarizes individual HTTF modeling efforts to date for tool validation at Idaho National Laboratory (INL), Argonne National Laboratory (ANL), Oregon State University (OSU) and Canadian Nuclear Laboratories (CNL) using system thermal-hydraulics codes, Computational Fluid Dynamics (CFD) codes and system-CFD code couplings. Also, the paper introduces the ongoing OECD Nuclear Energy Agency (NEA) High Temperature Gas Reactor Thermal-Hydraulics (HTGR T/H) benchmark that allows for better comparisons of results between different international modeling teams. The benchmark provides well defined computational problems that include code-to-code comparisons and comparisons to measured data. These problems provide an avenue for quantifying accuracy and identifying sources of uncertainty in thermal-hydraulics calculations, including in measured thermophysical properties, as part of validation for gas-cooled reactor simulation tools.

21 - SPECIFIC NUCLEAR REACTORS AND ASSOCIATED PLAN↗
DOE OSTI2024

Promoting regulatory acceptance of combined ion and neutron irradiation testing of nuclear reactor materials: Modeling and software considerations

As the needs for the nuclear energy industry continue to evolve in the 21st century, timely adoption of new technological solutions acceptable to regulatory agencies is critical. Quantitative prediction of radiation damage in materials and its impact on mechanical properties is a key component of licensing and regulatory decisions regarding nuclear power plants. Accelerated testing methodologies such as combined ion and neutron irradiation data sets are crucial for the development and deployment of new materials and new manufacturing methods (e.g., additive manufacturing). However, regulatory acceptance of accelerated testing methodologies is necessary for their adoption. Further, the present work discusses the fundamental basis for comparing ion- and neutron-induced material microstructures, the theory behind interpreting radiation damage across length and time scales and radiation types, and the codes, standards, and quality assurance concerns surrounding different modeling methods and software. In particular, recommendations are given as to the path forward that will enable national laboratories, academia, and industry to develop the modeling and software basis for regulatory acceptance of the combined use of ion and neutron irradiation for material performance evaluation.

11 NUCLEAR FUEL CYCLE AND FUEL MATERIALS↗
DOE OSTI2025

Design and full core fuel performance assessment of high burnup cores for 4-loop PWRs

Increasing the fuel discharge burnup of current light water reactors (LWRs) promises reductions in fuel cycle and/or operations costs. By assuming a constant core power density, the economic gain is enabled by better fuel utilization and/or an increased capacity factor. In this effort to investigate greater than 62 MWd/kgU maximum rod average burnup for 110+ kW/l core power density, two core designs have been developed for a standard 17x17, 193 fuel assemblies pressurized water reactor (PWR). The levelized unit cost methodology is employed to evaluate fuel cycle, operation and maintenance, and capital cost impacts and to examine the economic viability of both core design pathways. Core design and optimization are performed using the commercial STUDSVIK code package. Fuel performance analysis is realized in full core configuration via auditing FRAPCON4.1, FAST1.2, and the high-fidelity code BISON. To provide a realistic assessment, the core design process takes into consideration best practices in current PWR core design. It features acceptable performance in terms of various core design constraints on maximum allowable peaking and boron concentration. Gadolinia (Gd2O3) is used as a burnable poison with a maximum of 9 wt% concentration while feeding 89 or 77 fuel assemblies in a 3-batch refueling scheme. Full core fuel performance simulation, which allows for characterization of relevant fuel temperatures, plenum pressures, stresses, and strains, is performed with respect to two bounding burnup levels. Such performance is potentially licensable for the 18-month high burnup core (<68 MWd/kgU peak pin), while it is more challenging for the 24-month high burnup core design pathway (<75 MWd/kgU peak pin). Maximum rod plenum pressure is identified as the most limiting fuel performance parameter. Here, while the scope of the present study focuses on the steady-state plus overpower conditions, the acceptability of the new discharge burnup has to be further assessed by considering uncertainties and impacts under accident scenarios in the future.

11 NUCLEAR FUEL CYCLE AND FUEL MATERIALS↗
DOE OSTI2025

HARD: A performance portable radiation hydrodynamics code based on FleCSI framework

Hydrodynamics And Radiation Diffusion (HARD) is an open-source application for high-performance simulations of compressible hydrodynamics with radiation-diffusion coupling. Built on the FleCSI (Bergen et al., 2021 [1]) (Flexible Computational Science Infrastructure) framework, HARD expresses its computational units as tasks whose execution can be orchestrated by multiple back-end runtimes, including Legion (Bauer et al., 2012 [2]), MPI (Forum, 1994 [3]), and HPX (Kaiser et al., 2020 [4]). Node-level parallelism is handled through Kokkos (Edwards et al., 2014 [5]), providing a single-source, portable code base that runs efficiently on laptops, small homogeneous clusters, and the largest heterogeneous supercomputers currently available. To ensure scientific reliability, HARD includes a regression test suite that automatically reproduces canonical verification problems such as the Sod and LeBlanc shock tubes, and the Sedov blast wave, comparing numerical solutions against known analytical results. The project is distributed under an OSI-approved license, hosted on GitHub, and accompanied by reproducible build scripts and continuous integration workflows. This combination of performance portability, verification infrastructure, and community-focused development makes HARD a sustainable platform for advancing radiation hydrodynamics research across multiple domains.

97 MATHEMATICS AND COMPUTING↗
DOE OSTI2026

Generating multiple benefits from forests by producing value-added products: Lessons from the Pacific Northwestern US

This paper asks what conditions are needed to counteract a declining forest industry. The mobilization of supply chains for new value-added forest products and services can be supported by programs designed to simultaneously achieve multiple goals related to health, climate, and rural economic development. But several challenges are identified that underscore the need to stack benefits and incentives to achieve muti-sectoral goals. Based on a case study in Washington state, we find opportunities and constraints for sourcing forest products are determined by the local and regional conditions such as availability of working forests and their residues, socioeconomic conditions, workforce availability, transportation options, and perceptions about social license of the new industry. Key recommendations are the need for (1) a consistent demand and resilient supply chain for the new product; (2) a stable, supportive policy and assessment framework; (3) timely, transparent, and trusted monitoring and reporting of benefits and costs; (4) fostering engagement and buy-in from stakeholders; (5) a context-specific evaluation of opportunities and constraints; and (6) agreement on the goals of sustainable forestry. A diversity of products and markets builds a more resilient forest-based economy by mitigating impacts of disruptions in any individual market, adding value to biomass, increasing employment, and reducing forest risks to fire, insects, and disease.

Bioenergy↗
DOE OSTI2025

PubChemLite Plus Collision Cross Section (CCS) Values for Enhanced Interpretation of Nontarget Environmental Data

Finding relevant chemicals in the vast (known) chemical space is a major challenge for environmental and exposomics studies leveraging nontarget high resolution mass spectrometry (NT-HRMS) methods. Chemical databases now contain hundreds of millions of chemicals, yet many are not relevant. This article details an extensive collaborative, open science effort to provide a dynamic collection of chemicals for environmental, metabolomics, and exposomics research, along with supporting information about their relevance to assist researchers in the interpretation of candidate hits. The PubChemLite for Exposomics collection is compiled from ten annotation categories within PubChem, enhanced with patent, literature and annotation counts, predicted partition coefficient (logP) values, as well as predicted collision cross section (CCS) values using CCSbase. Monthly versions are archived on Zenodo under a CC-BY license, supporting reproducible research, and a new interface has been developed, including historical trends of patent and literature data, for researchers to browse the collection. This article details how PubChemLite can support researchers in environmental and exposomics studies, describes efforts to increase the availability of experimental CCS values, and explores known limitations and potential for future developments. The data and code behind these efforts are openly available.

PubChem↗
DOE OSTI2025

Open-Source and FAIR Research Software for Proteomics

Scientific discovery relies on innovative software as much as experimental methods, especially in proteomics, where computational tools are essential for mass spectrometer setup, data analysis, and interpretation. Since the introduction of SEQUEST, proteomics software has grown into a complex ecosystem of algorithms, predictive models, and workflows, but the field faces challenges, including the increasing complexity of mass spectrometry data, limited reproducibility due to proprietary software, and difficulties integrating with other omics disciplines. Closed-source, platform-specific tools exacerbate these issues by restricting innovation, creating inefficiencies, and imposing hidden costs on the community. Open-source software (OSS), aligned with the FAIR Principles (Findable, Accessible, Interoperable, Reusable), offers a solution by promoting transparency, reproducibility, and community-driven development, which fosters collaboration and continuous improvement. In this manuscript, we explore the role of OSS in computational proteomics, its alignment with FAIR principles, and its potential to address challenges related to licensing, distribution, and standardization. Drawing on lessons from other omics fields, we present a vision for a future where OSS and FAIR principles underpin a transparent, accessible, and innovative proteomics community.

97 MATHEMATICS AND COMPUTING↗
DOE OSTI2024

Molecular architecture and functional dynamics of the pre-incision complex in nucleotide excision repair

Nucleotide excision repair (NER) is vital for genome integrity. Yet, our understanding of the complex NER protein machinery remains incomplete. Combining cryo-EM and XL-MS data with AlphaFold2 predictions, we build an integrative model of the NER pre-incision complex(PInC). Here TFIIH serves as a molecular ruler, defining the DNA bubble size and precisely positioning the XPG and XPF nucleases for incision. Using simulations and graph theoretical analyses, we unveil PInC’s assembly, global motions, and partitioning into dynamic communities. Remarkably, XPG caps XPD’s DNA-binding groove and bridges both junctions of the DNA bubble, suggesting a novel coordination mechanism of PInC’s dual incision. XPA rigging interlaces XPF/ERCC1 with RPA, XPD, XPB, and 5' ssDNA, exposing XPA’s crucial role in licensing the XPF/ERCC1 incision. Mapping disease mutations onto our models reveals clustering into distinct mechanistic classes, elucidating xeroderma pigmentosum and Cockayne syndrome disease etiology.

60 APPLIED LIFE SCIENCES↗
DOE OSTI2025

Radiation damages the silicates present in polyphasic mineral aggregates causing concrete’s degradation

While many U.S. nuclear power plants have submitted Subsequent License Renewal Application to operate beyond 60 years, others are already considering Operations Beyond Eighty years. In such cases, concrete biological shields are exposed to neutron and gamma radiation exceeding prescribed thresholds. Radiation-induced volumetric expansion (RIVE), extensively studied in single crystals, may also contribute to the degradation of polycrystalline aggregates. Since minerals differ in atomic structure and chemistry, radiation can affect them in distinct ways. This study examines quartzite, marble, and limestone to evaluate how irradiation affects their physical attributes and chemical reactivity. Results show crystalline silicates experience significant RIVE damage and enhanced reactivity in alkaline solutions compared to non-irradiated phases. Enhanced intra- and inter-granular dissolution could compromise aggregate integrity. An empirical correlation links silicate dissolution rate to atomic constraints (density, rigidity) and radiation dose, providing a predictive framework for estimating changes in silicate aggregate properties within radiation-exposed concrete.

Bouissonnié, Arnaud [Univ. of California, Los Ange↗
DOE OSTI2024

Safety and efficacy of C. muridarum vaccines adjuvanted with CpG-1826 and four concentrations of Montanide-ISA-720-VG

It is recommended that the adjuvant Montanide ISA 720 VG be used at a concentration of 70% v/v. At this concentration, Montanide causes at the site of immunization a local granuloma that can last for several weeks. To determine the safety and protective efficacy of a Chlamydia muridarum MOMP vaccine, formulated with CpG-1826 and four different concentrations of Montanide (70%, 50%, 30% and 10%), BALB/c (H-2 d ) female mice were immunized twice intramuscularly. Local reactogenicity was significant for vaccines formulated with 70% or 50% Montanide but not for those inoculated with 30% or 10% Montanide. Robust humoral and cell mediated memory immune responses were elicited by the 70%, 50% and 30% Montanide formulations. Mice were challenged intranasally with 10 4 C. muridarum inclusion forming units (IFU). Based on changes in body weight, lungs’s weight and number of IFU recovered, mice vaccinated with the 70%, 50% and 30% Montanide formulations were significantly protected, but not mice receiving 10% Montanide. To conclude, we recommend the 30% Montanide concentration to be tested in humans and animal models to determine its safety and efficacy, in comparison to the 70% Montanide concentration currently used. The 30% Montanide formulation could significantly facilitate licensing of this adjuvant for human use.

60 APPLIED LIFE SCIENCES↗
DOE OSTI2025

Monthly hydropower generation data for Western Canada to support Western-US interconnect power system studies

Hydroelectric power generation in Western Canada significantly contributes to power grid operations of the North American Western Interconnection through substantial generation, some of which is exported to the United States (U.S.). However, the lack of publicly available hydropower generation datasets poses challenges for future market projections and resource adequacy evaluations. We present a simulation-based monthly power system model-ready hydropower generation dataset for 110 facilities in British Columbia and Alberta from 1981 to 2019. These monthly hydropower generation estimates are developed from integrated hydrologic model simulations of runoff and reservoir-operated streamflow, followed by scaling that considers diversion inflow constraints based on hydropower water license information. To address the lack of comparable hydropower generation records, we conduct step-by-step evaluations for simulated runoff, regulated streamflow, and hydropower generation using available observations or estimates. The presented hydropower dataset aims to enhance the representation of hydropower resources in Western Canada, supporting power grid system studies for the Western Interconnection of the U.S. and Canada.

13 HYDRO ENERGY↗
DOE OSTI2025

Sample changers for direct geometry neutron chopper spectrometers

The advent of higher flux neutron sources has made the use of sample changers appropriate across the instrument suites at neutron scattering facilities. We examine the efficiency, design, and operation of two sample changers used at the thermal chopper spectrometers at the Spallation Neutron Source. We also present case studies of sample holders designed to accommodate multiple single crystal or powder samples for the Cold Neutron Chopper Spectrometer at the Spallation Neutron Source. [This manuscript has been authored by UT-Battelle, LLC under Contract No. DE-AC05-00OR22725 with the U.S. Department of Energy. The United States Government retains and the publisher, by accepting the article for publication, acknowledges that the United States Government retains a non-exclusive, paid-up, irrevocable, world-wide license to publish or reproduce the published form of this manuscript, or allow others to do so, for United States Government purposes. The Department of Energy will provide public access to these results of federally sponsored research in accordance with the DOE Public Access Plan (http://energy.gov/downloads/doe-public-access-plan).]

Stone, Matthew B. [Oak Ridge National Laboratory (↗