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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 1,315 records · Page 73
All sourcesNASA NTRSDOE OSTI
DOE OSTI2024

The Radiation-Induced Fate of Fission Product Iodine in Molten Salts

Understand and Predict Radiation-Induced Iodine Speciation, Chemistry, and Transport in High-Temperature Molten Salts Award Number: DE-AC07-05ID1451 Gregory P. Holmbeck (Gregory.Holmbeck@inl.gov), Center for Radiation Chemistry Research, Idaho National Laboratory, 1955 N. Fremont Avenue Idaho Falls, ID, 83415, USA. Project Scope The goal of this Chemical and Materials Sciences to Advance Clean Energy Technologies and Low-Carbon Manufacturing project is to understand and predict the radiation-induced speciation, chemistry, and transport of fission product iodine in the triumvirate extremes of high-temperature, ionizing radiation, and corrosive molten salts. This missing fundamental information is critical for the accelerated development and deployment of safe, clean nuclear energy based on molten salt reactor (MSR) and pyrochemical reprocessing technologies. The central hypothesis driving this research is, the radiation-induced conversion of iodide will yield an extensive suite of transient and steady-state iodine radiolysis products that will alter the bulk chemical and physical properties of the irradiated molten salt system—the speciation, distribution, and chemical transport of which will be dictated by the composition and the availability of multivalent metal cations and metal alloy interfaces. To test this hypothesis, this project initiated three synergistic Research Objectives: (1) determine how the inclusion of iodine/iodide influences the chemical and physical properties of complex molten salt mixtures; (2) elucidate the speciation and fundamental chemical behavior of transient and steady-state iodine/iodide species formed by the irradiation of molten and solid salt mixtures; and (3) understand the influence of interfacial processes on determining the final disposition of iodine in high temperature molten salts, notably the structure and chemical speciation of iodine at metal-salt interfaces.

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

Investigating the Effect of Water on the Mechanical Properties of Cellulose from Multiscale Molecular Dynamics Simulations

Classical molecular dynamics (MD) simulations provide insight into the structure and physicochemical properties of materials with atomic resolution. However, the length and time scales accessible to atomistic MD are orders of magnitude smaller than many relevant processes such as the response of a bulk material to experimentally accessible strain rates, which presents challenges when comparing models to experimental measurements. Bottom-up coarse-graining provides a means for systematically mapping atomistic information to lower resolution models to increase the length and time scales achievable by simulation. Cellulose is an abundant carbohydrate biopolymer with applications to many fields of research, such as materials science and renewable energy, due to its desirable mechanical properties and viability for conversion into biofuel. The effect of moisture content on the Young's modulus of cellulose is of special interest due to its native environment often being in the hydrated secondary plant cell wall and the grinding energy requirements for biomass feedstock preprocessing. The current work investigates the effects of water solvent on the Young's modulus of cellulose calculated from coarse-grained MD mechanical stress simulations. The coarse-grained model was parametrized from atomistic MD calculations of cellulose-cellulose potentials of mean force using umbrella sampling techniques under vacuum and solvated conditions. The Young's moduli of the coarse-grained cellulose assemblies parametrized from cellulose in vacuum or solvated in water were computed via mechanical stress simulations to highlight the importance of capturing solvent interactions for modeling the mechanical behavior of cellulose.

BASIC BIOLOGICAL SCIENCES,RADIATION PROTECTION AND↗
DOE OSTI2025

An MLCommons Scientific Benchmarks Ontology

Scientific machine learning research spans diverse domains and data modalities, yet existing benchmark efforts remain siloed and lack standardization. This makes novel and transformative applications of machine learning to critical scientific use-cases more fragmented and less clear in pathways to impact. This paper introduces an ontology for scientific benchmarking developed through a unified, community-driven effort that extends the MLCommons ecosystem to cover physics, chemistry, materials science, biology, climate science, and more. Building on prior initiatives such as XAI-BENCH, FastML Science Benchmarks, PDEBench, and the SciMLBench framework, our effort consolidates a large set of disparate benchmarks and frameworks into a single taxonomy of scientific, application, and system-level benchmarks. New benchmarks can be added through an open submission workflow coordinated by the MLCommons Science Working Group and evaluated against a six-category rating rubric that promotes and identifies high-quality benchmarks, enabling stakeholders to select benchmarks that meet their specific needs. The architecture is extensible, supporting future scientific and AI/ML motifs, and we discuss methods for identifying emerging computing patterns for unique scientific workloads. The MLCommons Science Benchmarks Ontology provides a standardized, scalable foundation for reproducible, cross-domain benchmarking in scientific machine learning. A companion webpage for this work has also been developed as the effort evolves: https://mlcommons-science.github.io/benchmark/

Hawks, Ben [Fermilab] (ORCID:0000000157000288)↗
DOE OSTI2026

Andrew Dieringer Poster for review

Silicon carbide has been identified as a useful material for nuclear application due to its heat resistance, low neutron absorbing cross-section, chemical inertness, and its rigidity as a structural material. These properties make it very favorable for high temperature environments such as in TRISO fuel and advanced reactor designs. Treatments such as n-doping, where carrier atoms are added to increase the number of free electrons, are expected to further improve properties such as thermal conductivity and electrical resistivity. Due to the high amount of neutron interactions in a nuclear reactor, it is expected that silicon carbide used in a reactor will be passively n-doped via transmutation. Studying the effects of n-doping in silicon carbide can help us better understand how the material will operate under real world conditions. We have found that n-doping the SiC increases both thermal and electrical conductivity, providing positive feedback under reactor usage. Previously it had been thought that under reactor conditions material properties of SiC could only degrade due to defects caused by neutron interactions. This study shows that transmutation doping can help to counteract and slow this process. This research shows that SiC can be used in nuclear reactor components contrasting with more costly and complicated alternative materials.

36 - MATERIALS SCIENCE↗
NASA NTRS1993

New materials: Fountainhead for new technologies and new science

The role of materials as the benchmark technologies which give epochs of human history their names continues into the present. The discovery of new materials has nearly always been the source of new materials science, and frequently of new technologies. This paper analyzes the actual processes by which new materials are synthesized, i.e. whether driven by serendipitous observations, new knowledge is pulled by the market, or integrated into a technological thrust. This analysis focuses on modern ceramic materials discoveries, since World War 2 and uses 45 years experience in materials synthesis in the author's own laboratory as case studies. A dozen different families of materials or processes are involved: hydrothermal reactions; sol-gel processing; clays and zeolites; electroceramics; zero expansion ceramics; diamond films; and radioactive waste host phases. Nanocomposite concepts introduced by the author a decade ago offer an entire, large, new class of materials which will dominate synthesis for the next period. The future of materials research for the next 25 years cannot be extrapolated from the past 25 years. We are near the asymptote for materials utilization in most metals. Likewise we are approaching saturation in improvement of many useful properties. Justifying much further 'basic' R/D for incremental improvement in civilian-oriented industries will not be easy. In materials synthesis, the near-term future is sure to emphasize not new phases, but tailored micro- and nanocomposites for chemical, electrical, optical, and magnetic uses. Unexpected new discoveries such as the Lanxide process may offer rarer chances for step function advances. The new structure of knowledge management will rely less on local research than on integration of worldwide inputs. Better scientific and technological opportunities will lie in designing knowledge intensive materials to meet the new environmental and conservation goals, and the human needs of the very large numbers at the bottom of the socio-economic structures of the world.

Rustum, Roy↗
DOE OSTI2025

Telecom-Wavelength Single-Photon Emitters in Multilayer InSe

The development of robust and efficient single-photon emitters (SPEs) at telecom wavelengths is critical for advancements in quantum information science. Two-dimensional (2D) materials have recently emerged as promising sources for SPEs, owing to their high photon extraction efficiency, facile coupling to external fields, and seamless integration into photonic circuits. In this study, we demonstrate the creation of SPEs emitting in the 1000–1550 nm near-infrared range by coupling 2D indium selenide (InSe) with strain-inducing nanopillar arrays. The emission wavelength exhibits a strong dependence on the number of layers. Hanbury Brown and Twiss experiments conducted at 10 K reveal clear photon antibunching, confirming the single-photon nature of the emissions. In conclusion, density-functional-theory calculations and scanning-tunneling-microscopy analyses provide insights into the electronic structures and defect states, elucidating the origins of the SPEs.

2D Material↗
DOE OSTI2025

First-principles investigation of cerium and neodymium diffusion in BCC chromium and vanadium via vacancy-mediated transport

Lanthanide transport plays a crucial role in the performance and longevity of metallic nuclear fuels. This study examines the diffusion behavior of Ce and Nd—two major fission products—in body-centered cubic (BCC) Cr and V, which are potential liner or coating materials for mitigating fuel-cladding chemical interactions (FCCI). Using density functional theory (DFT) calculations and self-consistent mean-field (SCMF) analysis, the vacancy-mediated diffusion coefficients are evaluated. Our findings reveal that Ce and Nd act as oversized solutes and are strongly bound to vacancies in BCC Cr and V, with diffusivities in Cr significantly lower than in V and in hexagonal closed-packed (HCP) Zr, as investigated in our previous work. The activation energies for Ce and Nd diffusion are 3.39 and 3.32 eV, respectively, in BCC Cr, and 2.56 and 2.33 eV, respectively, in BCC V. Analysis of vacancy drag and partial diffusion coefficient ratios indicates a strong tendency for lanthanide enrichment at vacancy sinks in BCC Cr, and to a lesser extent in BCC V, with this effect persisting up to the melting point in Cr and remaining substantial for Nd in V at high temperatures. Under irradiation, the increase in vacancy concentration is expected to enhance lanthanide transport, potentially accelerating interactions at liner-cladding interfaces. Although BCC Cr exhibits relatively low lanthanide diffusivities under equilibrium conditions, the expected segregation tendencies under irradiation suggest that Zr liners may be a more favorable option. Further investigations using rate theory, cluster dynamics, and phase-field modeling are required to quantitatively assess the performance of these materials in reactor environments.

36 - MATERIALS SCIENCE↗
DOE OSTI2024

Machine Learning for Additive Manufacturing of Functionally Graded Materials

Additive Manufacturing (AM) is a transformative manufacturing technology enabling direct fabrication of complex parts layer-by-layer from 3D modeling data. Among AM applications, the fabrication of Functionally Graded Materials (FGMs) has significant importance due to the potential to enhance component performance across several industries. FGMs are manufactured with a gradient composition transition between dissimilar materials, enabling the design of new materials with location-dependent mechanical and physical properties. This study presents a comprehensive review of published literature pertaining to the implementation of Machine Learning (ML) techniques in AM, with an emphasis on ML-based methods for optimizing FGMs fabrication processes. Through an extensive survey of the literature, this review article explores the role of ML in addressing the inherent challenges in FGMs fabrication and encompasses parameter optimization, defect detection, and real-time monitoring. The article also provides a discussion of future research directions and challenges in employing ML-based methods in the AM fabrication of FGMs.

36 - MATERIALS SCIENCE↗
DOE OSTI2025

Neutron and x-ray computed tomography of a natural uranium tristructural isotropic (TRISO) fuel compact

A natural uranium-based, unirradiated tristructural isotropic (TRISO) fuel compact was nondestructively imaged using both X-ray (XCT) and neutron computed tomography (nCT). While XCT of compacts can provide information on fuel kernels, imaging artifacts preclude examination of the graphite matrix. In this work, nCT was used for the first time on a TRISO compact to examine the graphite matrix. A crack was clearly resolved within the graphite matrix, proving that nCT is a viable tool for nondestructive volumetric examination of the matrix material in TRISO fuel compacts. The XCT and nCT data were then fused together to create a more comprehensive dataset containing both matrix and fuel kernels.

36 - MATERIALS SCIENCE↗
DOE OSTI2024

Submerged Fatigue Testing of Marine Energy Advanced Materials

Marine energy structures are typically made of advanced composite materials and are subjected to extreme ocean environments in service. In extreme ocean environments, seawater currents and waves load structures repeatedly, which cause two environmental conditions: water intrusion and mechanical fatigue. In prior research, the two environmental conditions were applied sequentially, where composite specimens were aged and then mechanically tested. To understand the combined effects of dynamic loading and water intrusion on composite materials, the present study involves the static and fatigue four-point bend testing of composite coupons in a water tank. The water tank was designed and built to fit either a 100 kN or a 250 kN load frame. Flexural strength value, cycles to failure, and failure mode results from submerged fatigue testing will be used to inform marine energy structure designs. The coupon-scale test method will be used to scale up to and inform methods for subsequent subcomponent testing and standards development. Finally, the benefits of designing marine energy structures to informed standards are decreased lifetime costs and increased reliability and energy production, ultimately leading to a sustainable and low-carbon energy system.

13 HYDRO ENERGY↗
NASA NTRS1980

Materials processing in space, 1980 science planning document

The scientific aspects of the Materials Processing in Space program are described with emphasis on the major categories of interest: (1) crystal growth; (2) solidification of metals, alloys, and composites; (3) fluids and chemical processes; (4) containerless processing, glasses, and refractories; (5) ultrahigh vacuum processes; and (6) bioprocessing. An index is provided for each of these areas. The possible contributions that materials science experiments in space can make to the various disciplines are summarized, and the necessity for performing experiments in space is justified. What has been learned from previous experiments relating to space processing, current investigations, and remaining issues that require resolution are discussed. Recommendations for the future direction of the program are included.

Naumann, R. J.↗
DOE OSTI2024

Elucidating the Transition of 3D Morphological Evolution of Binary Alloys in Molten Salts with Metal Ion Additives

Molten salts serve as effective high-temperature heat transfer fluids and thermal storage media used in a wide range of energy generation and storage facilities, including concentrated solar power plants, molten salt reactors and high-temperature batteries. However, at the salt–metal interfaces, a complex interplay of charge-transfer reactions involving various metal ions, generated either as fission products or through corrosion of structural materials, takes place. Simultaneously, there is a mass transport of ions or atoms within the molten salt and the parent alloys. The precise physical and chemical mechanisms leading to the diverse morphological changes in these materials remain unclear. Here, to address this knowledge gap, this work employed a combination of synchrotron X-ray nanotomography and electron microscopy to study the morphological and chemical evolution of Ni-20Cr in molten KCl-MgCl 2 , while considering the influence of metal ions (Ni 2+ , Ce 3+ , and Eu 3+ ) and variations in salt composition. Our research suggests that the interplay between interfacial diffusivity and reactivity determines the morphological evolution. The summary of the associated mass transport and reaction processes presented in this work is a step forward toward achieving a fundamental comprehension of the interactions between molten salts and alloys. Overall, the findings offer valuable insights for predicting the diverse chemical and structural alterations experienced by alloys in molten salt environments, thus aiding in the development of protective strategies for future applications involving molten salts.

36 - MATERIALS SCIENCE↗
NASA NTRS2015

Industrialization of Space: Microgravity Based Opportunities for Material and Life Science

Microgravity based commercial opportunities are broad, with applications ranging from fiber optics, device-grade semiconductor crystals, space beads, new materials, cell micro encapsulation, 3D tissues and cell cultures, genetic and molecular changes of immune suppression, protein and virus crystal growth, perfume and hair care. To date, primarily the knowledge gained from observing and understanding new end states of systems unraveled in microgravity has been translated into unique technologies and business opportunities on Earth. In some instances existing light qualified hardware is immediately available for commercial RD for small scale in-space manufacturing. Overall products manufactured in microgravity have key properties usually surpassing the best terrestrial counterparts. The talk will address the potential benefits of microgravity research for a variety of terrestrial markets. Our findings originate from discussions with 100+ non-aerospace private companies among the high-tech Silicon Valley ecosystem, show that the opportunities and benefits of using the ISS are largely not considered by experts, primarily due to a lack of awareness of the breadth of terrestrial applications that have been enabled or enhanced by microgravity RD. Based on this dialogue, the concept of microgravity verticals is developed to translate the benefits of the microgravity environment into blue ocean business opportunities for various key US commercial sectors.

technical risk↗
DOE OSTI2025

Machine learning interatomic potential for predicting the thermal properties of uranium nitride

We present a combined computational and experimental investigation of the thermal properties of uranium nitride (UN), focusing on the development of a machine learning interatomic potential (MLIP) using the moment tensor potential framework. The MLIP was trained on density functional theory (DFT) data and validated against various quantities including energies, forces, elastic constants, phonon dispersion, and defect formation energies, achieving excellent agreement with DFT calculations, prior experimental results, and our thermal conductivity measurement. The potential was then employed in molecular dynamics simulations to predict key thermal properties such as melting point, thermal expansion, specific heat, and lattice thermal conductivity. To further assess model accuracy, we fabricated a UN sample and performed new thermal conductivity measurements representative of single-crystal properties, which showed strong agreement with the MLIP predictions. This work confirms the reliability and predictive capability of the developed potential for determining the thermal properties of UN.

36 - MATERIALS SCIENCE↗
DOE OSTI2025

Accelerated Irradiation Testing and Post-Irradiation Characterization: U.S.-Based Capabilities for Advanced Nuclear Systems and Radioisotope Production

Irradiation experiments and post-irradiation examinations, together referred to as irradiation testing (IRT), are prerequisites for nuclear fuel and material qualification for the deployment of new and advanced reactors, as well as radioisotope production, thereby ensuring regulatory compliance. Qualified research and test reactors (RTRs) and testing facilities are essential to enable IRT to verify performance and safety under prototypical reactor conditions. In the past, qualification of new fuels or structural materials required about 20 years. Synergist strategies, advanced tools, and qualified methods are needed to greatly reduce this timeframe of IRT and radioisotope production. This study, termed accelerated-IRT, focuses on identifying gaps and leveraging U.S.-based RTRs and material testing capabilities, leveraging the preliminary evaluation and qualification of selected RTRs to provide a generic as well as specific-case solution paths forward, ensuring adherence to stringent regulatory standards. Furthermore, IRT and radioisotope production utilizing qualified RTRs necessarily includes modeling and simulation to support the design (i.e. neutronics, thermal, and structural aspects) and manufacturing of irradiation test specimens, vehicles, capsules, apparatuses, and flow loops. In addition, IRT can be improved by applying advanced manufacturing techniques and in-pile sensors and instrumentation, as discussed in this study.

11 - NUCLEAR FUEL CYCLE AND FUEL MATERIALS↗