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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 667 records · Page 37
All sourcesNASA NTRSDOE OSTI
DOE OSTI2025

Modeling and Simulation Supporting Material Control and Accounting for Advanced Reactors: Task 2: Safeguards Modeling and Simulation Assessment

Commercial interest in advanced reactors for power production in the United States is increasing. A variety of advanced reactor designs are being developed, and many of them use non-traditional fuel forms. Therefore, the material control and accounting (MC&A) methods that will be required for these advanced reactor systems also need to be developed to ensure that the necessary safeguards are implemented. To provide information that can be leveraged to explore different MC&A approaches, three representative advanced reactor types were evaluated from a technical safeguards perspective. These reactor designs were selected to encompass common materials and configurations that could affect safeguards considerations. The three designs evaluated were a molten salt reactor (MSR), a gas-cooled reactor (GCR), and a heat pipe-cooled microreactor.

22 GENERAL STUDIES OF NUCLEAR REACTORS↗
DOE OSTI2020

Oak Ridge Response to Versatile Test Reactor Environmental Impact Statement Data Request

The Versatile Test Reactor (VTR) is a fast-spectrum test reactor being developed in the United States under the direction of the US Department of Energy Office of Nuclear Energy (DOE-NE). The VTR mission is to enable accelerated testing of advanced reactor fuels and materials required for advanced reactor technologies. The conceptual design of the 300 MWth sodium-cooled metallic-fueled pool-type fast reactor has been led by the US National Laboratories in collaboration with General Electric–Hitachi and Bechtel National, Inc. In support of the VTR project, DOE issued a Notice of Intent (NOI) in the Federal Register on August 5, 2019, announcing the intent to prepare an Environmental Impact Statement (EIS) in accordance with the National Environmental Policy Act (NEPA) and its implementing regulations. The EIS will evaluate alternatives for a versatile reactor–based fast-neutron source facility and associated facilities for the preparation, irradiation, and post-irradiation examination (PIE) of test/experimental fuels and materials. Specifically, the NOI identified two siting alternatives for the VTR reactor facility: Idaho National Laboratory (INL) or Oak Ridge National Laboratory (ORNL). In addition, the NOI also specified two siting alternatives for VTR fuel fabrication: INL and the Savannah River Site (SRS). This report provides information in response to data requests made to ORNL to fill in site-specific knowledge gaps to develop a high-quality EIS. The responses provided are not required to provide full details in every aspect; instead, they adequately bound possible environmental impacts or provide sufficient information to adequately assess likely environmental impacts. This work is being performed under a subcontract from INL to ORNL using DOE-NE funds and is directed by DOE-NE and DOE-ID. Leidos has been contracted by DOE-NE to write the VTR EIS, so most data requests have come from Leidos but were often routed through INL or DOE-ID. DOE-ID is overseeing the NEPA and EIS processes for the VTR project. Leidos will use the information provided in this report to inform the VTR EIS and will also cite this document to establish a clear, publicly available source of the information. Section 2 of this report briefly describes the proposed ORNL VTR Alternative and illustrates the location of the proposed site for the ORNL VTR Alternative. Sections 3 through 7 provide direct responses to data requests received by ORNL. These sections use a tabular format in which data requests are divided into separate items to be addressed; the items are numbered, the data requests are restated with more topical information included, and then the responses are provided. Initial data requests and follow-on requests for additional information (RAIs) are combined under the original data request fields. Finally, Section 8 presents summarized conclusions and describes future work.

21 SPECIFIC NUCLEAR REACTORS AND ASSOCIATED PLANTS↗
DOE OSTI2020

Mechanistic Insight into Lignin Slow Pyrolysis by Linking Pyrolysis Chemistry and Carbon Material Properties

As a highly abundant renewable carbon source, lignin can be converted to a variety of advanced carbon materials with tailorable properties through slow pyrolysis. In this study, slow pyrolysis of kraft lignin, for the first time, was investigated with a commercial pyrolysis–gas chromatography–mass spectrometry (Py–GC–MS) system through evolved gas analysis-MS (EGA-MS) and heart-cutting-GC–MS (HC-GC–MS) analyses. These analyses allow recovery and examination of the multiphased gas products generated from thermal decomposition of lignin during slow pyrolysis at a controlled heating rate over a long time course, thus making it possible to link operation conditions, pyrolysis chemistry, and carbon material properties. The overall product distributions, including volatiles and solid products, were quantitatively tracked at different heating rates (2, 20, and 40 °C/min) and different temperature regions (100–200, 200–300, and 300–600 °C). Solid residues were further characterized using a suite of analytical tools, in correlation with the investigation of formation mechanisms of volatiles to reveal the reaction chemistry of lignin during slow pyrolysis and to determine the morphology, pore structure, and interfacial chemical properties. This study provides critical insights into the slow pyrolysis chemistry of lignin and the properties of the resulting carbon material. These results will facilitate a better design and control of the lignin slow pyrolysis process for synthesizing functional carbon materials.

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

Hybrid Composite Materials and Manufacturing: Fibers, Nano-Fillers and Integrated Additive Processes

This book explores the research and advancements in hybrid composite materials and manufacturing techniques. It encompasses a wide array of subjects, such as hybrid materials, advanced manufacturing processes, and nanocomposites. A distinctive feature of this book is its in-depth examination of recent trends in integrated processes, where traditional manufacturing methods are combined with cutting-edge techniques. Our aim is to equip readers with a comprehensive understanding of the current landscape and future potential of hybrid composites, ensuring they remain informed and up-to-date with the latest developments in the field.

Kumar, Vipin [ORNL] (ORCID:0000000295807098)↗
DOE OSTI2025

An accelerated framework for predicting creep rupture lifetimes in engineering alloys

Confidently predicting high-temperature deformation, including creep and creep rupture, is paramount for the design and commercialization of candidate materials for advanced nuclear energy systems. To accelerate creep quantification, we introduce a framework that enables rapid, cost-effective, and reliable prediction of creep rupture lifetimes, minimizing reliance on time-intensive bulk creep testing. Unlike conventional creep analysis, which requires extensive time and resources, our method leverages a maximum of four short-term bulk creep tests as training data for prediction. This framework combines high-throughput nanoindentation up to 700 °C with these targeted bulk tests to inform our creep rupture model in order to predict rupture lifetimes. The strong agreement between our predictions and conventional experimental data demonstrates the effectiveness of our approach for accelerated creep analysis and lifetime prediction of structural components in high-temperature applications. Our multi-pronged approach motivates further integration of computational tools and advanced instrumentation to establish a universal framework for understanding high-temperature material responses.

36 MATERIALS SCIENCE↗
DOE OSTI2025

NEML2: An efficient and modular multiphysics constitutive modeling library for hybrid computing environments

This paper presents NEML2, an open-source, high-performance library developed for constitutive material modeling, designed to support the flexible and modular development of models for complex material behavior. Building on the foundational structure of its predecessor, NEML, the NEML2 library introduces significant improvements, including enhanced vectorization, automatic differentiation, and seamless integration with PyTorch, facilitating the application of machine learning techniques in material simulations. NEML2 provides a C++ backend with Python bindings, enabling users to create custom material models that can be executed efficiently on both CPU and GPU platforms. The library also supports coupling with Multiphysics simulation frameworks like MOOSE, making it suitable for realistic simulations involving coupled physical processes. Rigorous quality assurance through unit and regression testing ensures the reliability of results, while the extensible, user-friendly design encourages collaboration and reproducibility across the scientific community. This paper provides an overview of NEML2’s architecture, core features, and applications, highlighting its impact on accelerating material qualification and advancing computational methods in materials science.

GPU↗
DOE OSTI2025

Understanding Differences in Water Adsorption Isotherms: Structural Variations, Force Fields, and Monte Carlo Simulation Approaches

Accurate prediction of water adsorption in micro- and mesoporous materials with hydrophobic pores is essential for the design and characterization of advanced adsorbent materials for separation and energy applications. Here, we assess the reproducibility and consistency of water adsorption isotherms in two microporous all-silica MFI zeolite structures (MFI-K and MFI-O) using two different zeolite force fields and three simulation approaches: grand canonical Monte Carlo (GCMC), Gibbs ensemble Monte Carlo (GEMC), and transition matrix Monte Carlo (TMMC). We demonstrate that consistent treatment of the bulk fluid phase in GCMC and TMMC simulations is critical for reconciling isotherms across methods, and we construct simulation-based equations of state for the TIP4P water model to enable rigorous fugacity-to-pressure conversions. Large shifts in the isotherms are observed for two zeolite force fields developed using different parametrization strategies, with the GCS force field representing implicitly a defect-containing all-silica zeolite, whereas the TraPPE-zeo force field accurately represents an essentially defect-free all-silica zeolite. While water in the van Koningsveld structure of MFI exhibits a first-order phase transition and condensation-like step for adsorption near room temperature, water in the Olson structure of MFI displays continuous adsorption, attributed to differences in the adsorption free energy landscapes. Structural analysis reveals that small geometric variations, particularly Si–O–Si bond angles near the strongest adsorption sites, lead to these substantial differences in adsorption behavior. Furthermore, our results highlight the sensitivity of simulated water adsorption isotherms in hydrophobic frameworks to seemingly small differences in the framework structures, force field parametrization, and simulation approaches.

36 MATERIALS SCIENCE↗
DOE OSTI2021

Calibration-Free Quantitative Analysis of Lithium-Ion Battery (LiB) Electrode Materials Using Laser-Induced Breakdown Spectroscopy (LIBS)

Recent years have seen a surge in the demand for high-performance battery electrode materials for automotive and various electronic device applications. Improving battery performance requires precise knowledge of the structure–composition properties of active electrode materials. To this effect, quantitative and precise estimation of the composition of advanced electrode materials, containing trace amounts of dopants, provide immense value toward developing next-generation high-capacity battery materials. Herein, we demonstrate the application of calibration-free laser-induced breakdown spectroscopy (LIBS) as a powerful analytical tool for rapid and reliable quantitative spectrochemical characterizations of layered Li metal oxide cathodes containing Mo and Cr dopants (<5 atom %). Specifically, we employ the LIBS using an internal calibration methodology to establish the quantitative elemental ratios of major (Ni, Mn, Co) and trace dopant (Cr, Mo) transition metals to bulk Li contents in diverse cathode material samples such as LiNi 0.5 Mn 0.5 O 2 (NM-50/50), LiNi 0.33 Mn 0.33 Co 0.33 O 2 (NMC), LiNi 0.317 Mn 0.317 Co 0.317 Cr 0.05 O 2 (Cr-doped NMC), and LiNi 0.5– x /2 Mn 0.5– x /2 Mo x O 2 ( x = 0.03, 0.04, 0.05) (Mo-doped NM-50/50) that were synthesized via sol–gel routes. The LIBS-estimated elemental compositions are in good agreement with the nominal stoichiometric values. Furthermore, ex situ LIBS characterizations presented here pave the path for future high-efficacy application of calibration-free quantitative LIBS for rapid in situ analyses of elemental composition changes in battery electrode materials under operation that need not resort to off-site analytical techniques requiring cumbersome sample preparations and/or external standards.

25 ENERGY STORAGE↗
DOE OSTI2020

Structures, Systems, and Components Classification Criteria for the Versatile Test Reactor

The Versatile Test Reactor (VTR) is a fast spectrum test reactor currently being developed in the United States under the direction of the US Department of Energy (DOE), Office of Nuclear Energy. The VTR mission is to enable accelerated testing of advanced reactor fuels and materials required for advanced reactor technologies. The conceptual design of the 300 MWth sodium-cooled metallic-fueled pool-type fast reactor has been led by the U.S. National Laboratories in collaboration with General Electric-Hitachi and Bechtel National Inc. As part of the VTR authorization process by the DOE, it is necessary to identify the safety classification of structures, systems, and components (SSCs) to determine the proper design, surveillance, operation, and incident-reporting requirements. Since VTR is utilizing a risk-informed, performance-based authorization process based on the Licensing Modernization Project (LMP) described in NEI 18-04 [1], the criteria for SSC classification, which are reviewed here, includes both risk information from the probabilistic risk assessment (PRA) and prescriptive requirements.

Grabaskas, David↗
DOE OSTI2024

Covalent integration of polymers and porous organic frameworks

Covalent integration of polymers and porous organic frameworks (POFs), including metal-organic frameworks (MOFs), covalent organic frameworks (COFs) and hydrogen-bonded organic frameworks (HOFs), represent a promising strategy for overcoming the existing limitations of traditional porous materials. This integration allows for the combination of the advantages of polymers, i.e., flexibility, processability and chemical versatility etc., and the superiority of POFs, like the structural integrity, tunable porosity and the high surface area, creating a type of hybrid materials. These resulting polymer-POF hybrid materials exhibit enhanced mechanical strength, chemical stability and functional diversity, thus opening up new opportunities for applications across a large variety of fields, such as gas separation, catalysis, biomedical applications, environmental remediation and energy storage. In this review, an overview of synthetic routes and strategies on how to covalently integrate different polymers with various POFs is discussed, especially with a particular focus on methods like polymerization within, on and among POF structures. To investigate the unique properties and functions of these resultant hybrid materials, the characterization techniques, including nuclear magnetic resonance spectroscopy (NMR), Fourier transform infrared spectroscopy (FTIR), X-ray diffraction (XRD), thermogravimetric analysis (TGA), transmission electron microscopy (TEM) and scanning electron microscopy (SEM), gas adsorption analysis (BET) and computational modeling and machine learning, are also presented. The ability of polymer-POFs to manipulate the pore environments at the molecular level affords these materials a wide range of applications, providing a versatile platform for future advancements in material science. Looking forward, to fully realize the potential of these hybrid materials, the authors highlight the scalability, green synthesis methods, and potential for stimuli-responsive polymer-POF materials as critical areas for future research.

Hossain, Md Amjad↗
DOE OSTI2025

LDRD conclusion poster - Synthesizing Heterometallic Uranium Single Crystals to Understand the Influence of the Secondary Metals on Uranyl Axial Bond Strength

Understanding how transition metals influenced the chemistry of lanthanide and actinide (f-element) materials is critical for advancing separation technologies, materials design, and coordination chemistry. This project examined how incorporating first-row transition metals affected the structural and spectroscopic properties of f-element coordination polymers. In uranium(VI)-based systems synthesized with 2,6-pyridinedicarboxylic acid (PDC) ligands, single-crystal X-ray diffraction and Raman spectroscopy revealed that the presence of transition metals shortened the uranyl axial bond and induced a blue shift in its symmetric stretching vibration—evidence of increased bond strength. Electronic structure analysis, including Density of States (DOS) calculations using density functional theory (DFT), revealed altered orbital overlaps and highlighted the role of transition metal d-orbitals in modulating bonding. Raman modes were modeled using truncated structural fragments in collaboration with the University of Notre Dame, and although the predicted frequencies were lower than experimental values, they remained within expected ranges. In parallel, similar experiments with cerium (Ce) in the presence of cobalt (Co) and PDC demonstrated multi-step single-crystal-to-single-crystal transformations—behavior not observed in the uranium systems. Initial products included light yellow, orange, and polycrystalline materials. Single-crystal X-ray diffraction studies, conducted in collaboration with the Colorado School of Mines, identified the yellow phase as monometallic Ce(PDC)2(H2O)2·4H2O and the orange phase as heterometallic Ce2Co(PDC)4(H2O)6. After standing in solution for one week, both phases fully transformed into a dark yellow crystalline phase, [Ce3(PDC)5(H2O)8].6(H2O). Remarkably, this transformation was reversible—disturbing the equilibrium by removing some crystals caused reversion to the initial Ce(PDC)2(H2O)2·4H2O phase, highlighting dynamic behavior. All three structures were previously unreported. Solid-state UV-visible and Raman spectroscopy further distinguished these phases, revealing ligand-to-metal charge transfer involving Ce and characteristic d–d transitions from Co(II). The precise mechanism driving these transformations remained unclear; however, pH-dependent experiments confirmed that the transformation did not occur when the pH decreased. Overall, the project demonstrated that transition metals could be employed to tune bonding interactions, structural dimensionality, and optical properties in f-element materials, establishing new pathways for designing functional heterometallic systems. The work resulted in several novel structural discoveries and fostered productive collaborations with the University of Notre Dame and the Colorado School of Mines.

37 - INORGANIC, ORGANIC, PHYSICAL AND ANALYTICAL C↗
DOE OSTI2022

The living interface between synthetic biology and biomaterial design

Recent far-reaching advances in synthetic biology have yielded exciting tools for the creation of new materials. Conversely, advances in the fundamental understanding of soft-condensed matter, polymers and biomaterials offer new avenues to extend the reach of synthetic biology. The broad and exciting range of possible applications have substantial implications to address grand challenges in health, biotechnology and sustainability. Despite the potentially transformative impact that lies at the interface of synthetic biology and biomaterials, the two fields have, so far, progressed mostly separately. This Perspective provides a review of recent key advances in these two fields, and a roadmap for collaboration at the interface between the two communities. Here we highlight the near-term applications of this interface to the development of hierarchically structured biomaterials, from bioinspired building blocks to 'living' materials that sense and respond based on the reciprocal interactions between materials and embedded cells.

59 BASIC BIOLOGICAL SCIENCES↗
DOE OSTI2022

Bridging the length scales on mechanical property evaluation (Final Report)

The development of small-scale mechanical testing in combination with microstructural investigation is of great interest to the nuclear materials community for both materials development and monitoring applications. Dramatically reducing the sample sizes to reduce radioactivity and obtaining mechanical properties of irradiated samples is truly intriguing. Moreover, such studies promise a range of benefits including cost reduction, fundamental insight in structure-property relationships, increased statistics on less sample material, and reinvestigation of prior irradiated and tested reactor samples while simultaneously enabling the generation of mechanical test data on ion beam irradiated materials with limited penetration depths. Small scale materials testing on sub-sized samples has been studied for several decades, though it has only been after the development of micro-testing based on Focused Ion Beam (FIB) sample manufacturing in that orders of magnitude smaller samples could really be investigated in a quantitative manner. In recent years, small scale mechanical testing techniques at a number of length scales has been developed for both unirradiated and irradiated (ion and neutron) materials. Technological advances made in this field have enabled ex-situ and in-situ transmission electron microscopy (TEM) and scanning electron microscopy (SEM) examination, thus leading to more accurate measurements as well as additional mechanistic information. A recent review of the benefits of these techniques show that these techniques are at a stage to tackle multi-scale ranges of materials investigations and can be utilized to obtain fundamental science-based understanding of nuclear materials. Considering the tremendous advances made, one can see how small-scale mechanical testing techniques combined with modeling can enable true small scale to bulk scale mechanical property correlations. However, for the engineering community to adapt this approach fully, one needs to demonstrate that a) that these techniques can produce results with high fidelity and reproducibility, b) generate engineering stress-strain data that one can utilize to understand bulk behavior, and c) generate new insight into relevant phenomena fostering the true understanding of radiation damage and microstructure in materials for nuclear applications. It is the objective of this proposal to bridge the length scale between macro- and micro- scale mechanical testing of unirradiated and irradiated materials. This involves the development and demonstration of procedures for multi-scale mechanical testing that enable high fidelity reproducibility of data and the generation bulk property data from small-scale mechanical tests. Through this, the proposal aims to enhance the confidence in the obtained data at the smaller length scales and enhance the insight provided from these techniques for bulk scale applications on both unirradiated and irradiated materials.

11 NUCLEAR FUEL CYCLE AND FUEL MATERIALS↗
DOE OSTI2022

I.3.4.1.1 Overview of Advanced Characterization Within the Powertrain Materials Program (Task 4A1) (Oak Ridge National Laboratory); (Task 4A2) (Argonne National Laboratory); and (Task 4A3) (Pacific Northwest National Laboratory)

This report describes the activities performed during the third year of Thrust 4A, “Advanced Characterization,” within the DOE-EERE VTO PMCP. The goal of the PMCP, which was launched in October 2018, has been to accelerate design, development, demonstration, and deployment of new, cost-effective advanced alloy solutions via a modern ICME approach. The properties of these new materials are targeted to enable improvements in engine efficiency, lightweighting, and durability enhancement over the full range of on-road vehicle classes (e.g., Classes 1-8), including range extenders for future electric HD freight vehicles.

33 ADVANCED PROPULSION SYSTEMS↗
DOE OSTI2024

Neutronics Analysis of Shielding Material Alternative to Tungsten Carbide in the FESS-FNSF Facility

Neutron transport calculations have been performed on advanced shielding materials. Metal hydrides and borohydrides were evaluated to find an alternative to tungsten carbide (WC), which is used in the in-vessel components. The study was conducted using a 22.5° sector and a detailed 360° geometry of the Fusion Energy System Studies-Fusion Nuclear Science Facility (FESS-FNSF) using OpenMC and FENDL-3.2b nuclear data library. Here, the neutronics analysis in this article was concentrated on calculating total nuclear (neutron and photon) heating at the magnet and the radiation damage of the inboard vacuum vessel (IBVV). For example, yttrium hydride (YH 2 ) and vanadium hydride (VH 2 ) showed lower radiation damage values compared to WC and other metals. Whereas alternative shielding materials did not show a significant change in the magnet nuclear heating.

36 MATERIALS SCIENCE↗
DOE OSTI2022

Fast, Accurate, and Reliable Thermal Metrology to Assess the Thermal Resistivity on Small Samples of Thermal Insulation

Developing new insulation materials having a thermal resistivity greater than 69 m K/W (10 hr ft2 °F/Btu/inch) can be appealing for building envelope retrofit and construction of new buildings. Multiple institutions are involved in the development of innovative insulation materials with high thermal resistivity. However, these projects have struggled in the development of new materials due to the difficulty associated with the measurement of small sections of high thermal resistivity materials. As new materials are being developed, the size of each test specimen impacts the cost of development. Given the lack of a reliable method to measure the thermal resistivity on small samples of such materials, we evaluated experimental techniques that can be improved to satisfy the need for testing small sections of high thermal resistivity materials and developed standardized test methods to enable the rapid thermal evaluation of advanced insulation materials. This paper presents the study results and potential techniques for fast, accurate, and reliable effective thermal resistivity measurement on small samples of insulation materials.

Desjarlais, Andre Omer↗
DOE OSTI2024

Results of Post-Process NDE Using Advanced Techniques on AM Parts

The purpose of this report is to provide an overview of the FY24 activities to apply advanced nondestructive examination (NDE) methods to materials and components produced using advanced manufacturing (AM) processes such as Laser Powder Bed Fusion (LPBF) and Direct Energy Deposition (DED) and assess the challenges of examining these materials to identify defects and microstructure variations. This work was performed as part of the U.S. Department of Energy‘s Office of Nuclear Energy Advanced Materials and Manufacturing Technologies (AMMT) Program. The primary mission of the AMMT program is to develop advanced materials and manufacturing technologies that enable both the current fleet and the next generation of advanced nuclear reactors to operate safely and economically, and to maintain U.S. leadership in technology development for nuclear energy systems.

36 MATERIALS SCIENCE↗
DOE OSTI2022

Tempering kinetics during multilayer laser additive manufacturing of a ferritic steel

Grade 91 steel forms martensite during additive manufacturing and the extent of tempering of martensite significantly affects the mechanical properties of parts. Currently, there is a lack of quantitative understanding of the tempering kinetics for Grade 91 steel, and as a result, the effects of repeated thermal cycles on properties for different processing conditions cannot be determined. Here we evaluate the tempering kinetics by determining the constant terms in the Johnson Mehl Avrami kinetic equation from the tempering data available in the literature and the thermal cycles computed using a rigorously-tested heat and fluid flow model of multi-layer additive manufacturing. The raw tempering data are cleaned using a neural network to enhance accuracy. The lower layers experience repeating cycles of heating and cooling when the upper layers are added. As a result, the hardness is reduced owing to the tempering of martensite. In contrast, martensite formed in the upper layers is not tempered to the same extent and the hardness remains high. Therefore, the hardness of the part increases with the distance from the substrate. Variations in the heat input at different laser powers and scanning speeds significantly affect the extent of tempering. Finally, since the method used here can provide a quantitative understanding of the tempering of martensite and the spatial variation in hardness, it can be used to tailor the microstructure and hardness of heat treatable printed metallic parts.

36 MATERIALS SCIENCE↗