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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 991 records · Page 55
All sourcesNASA NTRSDOE OSTI
NASA NTRS2022

SatNet: A Benchmark for Satellite Scheduling Optimization

Satellites provide essential services such as networking and weather tracking, and the number of near-earth and deep space satellites are expected to grow rapidly in the coming years. Communications with terrestrial ground stations is one of the critical functionalities of any space mission. Satellite scheduling is a problem that has been scientifically investigated since the 1970s. A central aspect of this problem is the need to consider resource contention and satellite visibility constraints as they require line of sight. Due to the combinatorial nature of the problem, prior solutions such as linear programs and evolutionary algorithms require extensive compute capabilities to output a feasible schedule for each scenario. Machine learning based scheduling can provide an alternative solution by training a model with historical data and generating a schedule quickly with model inference. We present SatNet, a benchmark for satellite scheduling optimization based on historical data from the NASA Deep Space Network. We propose formulation of the satellite scheduling problem as a Markov Decision Process and use reinforcement learning (RL) policies to generate schedules. The nature of constraints imposed by SatNet differ from other combinatorial optimization problems such as vehicle routing studied in prior literature. Our initial results indicate that RL is an alternative optimization approach that can generate candidate solutions of comparable quality to existing state-of-the-practice results. However, we also find that RL policies overfit to the training dataset and do not generalize well to new data, thereby necessitating continued research on reusable and generalizable agents.

Wilson, Brian↗
DOE OSTI2023

TEX-Hf: Integral Experiment Execution of Thermal/Epithermal eXperiments using Highly Enriched Uranium with Polyethylene and Hafnium (IER-532 CED-3b Report)

This report documents the experimental configurations and measurements for IER-532, Thermal/Epithermal eXperiments (TEX) with highly enriched uranium (HEU) fuel and interstitial hafnium (Hf), moderated and reflected by polyethylene. TEX-Hf is a variation of and based on the TEX-HEU (IER-297) design, with the inclusion of hafnium. These configurations provide integral experiments for validation of hafnium in the thermal, intermediate, and fast neutron energy regimes by maximizing the sensitivity in k eff to the hafnium isotope cross sections. The experiment campaign was completed over seven weeks during the end of FY22 and beginning of FY23 at the National Critical Experiments Research Center at the Nevada National Security Site. The campaign produced seven experimental configurations, four reproducibility measurements, and many additional dimensional measurements that will be of use to the future benchmark evaluation of this experiment and other experiments using the same HEU fuel. Table 1 summarizes the TEX-Hf experimental configurations, including their physical parameters, calculated fission fractions, and estimated excess reactivities.

11 NUCLEAR FUEL CYCLE AND FUEL MATERIALS↗
DOE OSTI2025

Computationally Guided and Experimentally Validated Design of Custom Chelators for Critical Mineral Recovery

Selective, high throughput separation of target critical metals from complex environments such as fly ash leachates and mining process streams presents a significant challenge for economical production. Custom chelators and sorbents are an attractive technology for selective metal extraction, however it can be difficult to predict their performance, and significant experimental efforts are often required to develop chelating technologies. Here, we present a computational strategy focused on modelling chelator-metal binding interactions and benchmark these results versus experimental data. A computational pipeline combining forcefield, semiempirical, and meta-GGA methods with a thermodynamic framework optimized for error cancellation has been developed to predict binding energies of chelator complexes towards critical mineral recovery applications. This approach, originally validated on [2.2.2] cryptates binding mono- and divalent cations, demonstrated robust predictive capabilities with an R2 of 0.850 against experimental aqueous binding energies. The workflow includes metadynamics for exploring high-dimensional potential energy surfaces and a cluster-continuum model for accurate yet computationally efficient solvation modeling. Error cancellation between solvation energies of free and chelator-coordinated ions enables faster convergence, even with finite cluster sizes. Initial studies on the cryptates revealed consistent metal-ligand coordination patterns, with systematic variations influenced by ion size and charge, highlighting key structural features linked to binding selectivity. Further studies of a proprietary chelator have resulted in identification of previously unreported selectivity towards economically significant metals, which in-house experiments have confirmed, demonstrating the feasibility of this approach. By applying this methodology to new chelators targeting critical minerals such as lithium, cobalt, nickel and other strategic metals, we aim to accelerate the discovery of next-generation chelators for efficient recovery, recycling, and separation processes. This computational framework serves as the backbone of a high-throughput design pipeline tailored for sustainable resource utilization and may be applied to a wide range of systems to meet experimental needs.

computational materials↗
DOE OSTI2023

Anion-tethered Single Lithium-ion Conducting Polyelectrolytes through UV-induced Free Radical Polymerization for Improved Morphological Stability of Lithium Metal Anodes

Single Li + ion conducting polyelectrolytes (SICs), which feature covalently tethered counter-anions along their backbone, have the potential to mitigate dendrite formation by reducing concentration polarization and preventing salt depletion. However, due to their low ionic conductivity and complicated synthetic procedure, the successful validation of these claimed advantages in lithium metal (Li 0 ) anode batteries remains limited. In this study, we fabricated a SIC electrolyte using a single-step UV polymerization approach. The resulting electrolyte exhibited a high Li + transference number (t + ) of 0.85 and demonstrated good Li + conductivity (6.3×10 -5 S/cm at room temperature), which is comparable to that of a benchmark dual ion conductor (DIC, 9.1×10 -5 S/cm). Benefitting from the high transference number of SIC, it displayed a three-fold higher critical current density (2.4 mA/cm 2 ) compared to DIC (0.8 mA/cm 2 ) by successfully suppressing concentration polarization-induced short-circuiting. Additionally, the t + significantly influenced the deposition behavior of Li0, with SIC yielding a uniform, compact, and mosaic-like morphology, while the low t + DIC resulted in a porous morphology with Li 0 whiskers. Using the SIC electrolyte, Li 0 ||LiFePO 4 cells exhibited stable operation for 4500 cycles with 70.5 % capacity retention at 22 °C.

25 ENERGY STORAGE↗
DOE OSTI2023

Anion-tethered Single Lithium-ion Conducting Polyelectrolytes through UV-induced Free Radical Polymerization for Improved Morphological Stability of Lithium Metal Anodes

Single Li + ion conducting polyelectrolytes (SICs), which feature covalently tethered counter-anions along their backbone, have the potential to mitigate dendrite formation by reducing concentration polarization and preventing salt depletion. However, due to their low ionic conductivity and complicated synthetic procedure, the successful validation of these claimed advantages in lithium metal (Li 0 ) anode batteries remains limited. In this study, we fabricated a SIC electrolyte using a single-step UV polymerization approach. The resulting electrolyte exhibited a high Li + transference number (t + ) of 0.85 and demonstrated good Li + conductivity (6.3×10 -5 S/cm at room temperature), which is comparable to that of a benchmark dual ion conductor (DIC, 9.1×10 -5 S/cm). Benefitting from the high transference number of SIC, it displayed a three-fold higher critical current density (2.4 mA/cm 2 ) compared to DIC (0.8 mA/cm 2 ) by successfully suppressing concentration polarization-induced short-circuiting. Additionally, the t + significantly influenced the deposition behavior of Li 0 , with SIC yielding a uniform, compact, and mosaic-like morphology, while the low t + DIC resulted in a porous morphology with Li 0 whiskers. In conclusion, using the SIC electrolyte, Li 0 ||LiFePO 4 cells exhibited stable operation for 4500 cycles with 70.5 % capacity retention at 22 °C.

25 ENERGY STORAGE↗
DOE OSTI2021

Electrochemical Routes for the Valorization of Biomass-Derived Feedstocks: From Chemistry to Application

The drive to reduce consumption of fossil resources, coupled with expanding capacity for renewable electricity, invites the exploration of new routes to utilize this energy for the sustainable production of fuels, chemicals, and materials. Biomass represents a possible source of platform precursors for such commodities due to its inherent ability to fix CO2 in the form of multi-carbon organic molecules. Electrochemical methods for the valorization of biomass are thus intriguing, but there is a need to objectively evaluate this field and define the opportunity space by identifying pathways suited to electrochemistry. In this contribution we offer a comprehensive, critical review of recent advances in low-temperature (liquid phase), electrochemical reduction and oxidation of biomass-derived intermediates (polyols, furans, carboxylic acids, amino acids, and lignin), with emphasis on identifying the state-of-the-art for each documented reaction. Progress in computational modeling is also reviewed. We further suggest a number of possible reactions that have not yet been explored but which are expected to proceed based on established routes to transform specific functional groups. We conclude with a critical discussion of technological challenges for scale-up, fundamental research needs, process intensification opportunities (e.g., by pairing compatible oxidations and reductions), and new benchmarking standards that will be necessary to accelerate progress toward application in this still-nascent field.

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗
DOE OSTI2013

Size-dependent transition of deformation mechanism, and nonlinear elasticity in Ni{sub 3}Al nanowires

A size-dependent transition of deformation mechanism is revealed in Ni{sub 3}Al nanowire under atomistic uniaxial tension. Deformation twinning is replaced by phase transformation when the diameter of Ni{sub 3}Al nanowire reduces to a critical value near 4 nm. Enhanced size-dependent nonlinear elasticity is observed in the nanowires, in comparison to their bulk counterpart which is benchmarked by combined density functional and atomistic study. This study provide fundamental understanding on the size-dependent deformation mechanisms of nanostructured alloys.

36 MATERIALS SCIENCE↗
DOE OSTI2021

X-ray spectroscopic identification of strain and structure-based resonances in a series of saturated carbon-cage molecules: Adamantane, twistane, octahedrane, and cubane

Novel nanocarbons such as fullerenes, nanotubes, graphene, and nanodiamond reside at the cutting edge of nanoscience and technology. Along with chemical functionalization, geometric constraints (such as extreme curvature in nanotubes or defects within or at the surfaces of diamond nanoparticles) significantly alter the electronic states of the nanocarbon material. Understanding the effects of steric strain on the electronic structure is critical to developing nanoelectronic applications based on these materials. This paper presents a fundamental study of how strain affects the electronic structure in a benchmark series of some fundamental saturated carbon cage compounds. Adamantane, C10H16, the smallest diamondoid and arguably the smallest nanodiamond crystallite, has carbon atoms essentially commensurate with diamond lattice positions and possesses by far the least molecular strain of this series. Twistane also is a C10H16 isomer but the fixed cyclohexane twist conformation of the central ring introduces additional strain into the cage. Octahedrane [(CH)12] and cubane [(CH)8] are considerably more strained, culminating in cubane where carbon–carbon bonds lie either parallel or orthogonal to one another. Using gas-phase near-edge x-ray absorption fine structure spectroscopy to probe the unoccupied electronic states, we observe two major progressions across this series. First, a broad C–C σ* resonance in the absorption splits into two more narrow and intense resonances with increasing strain. Second, the first manifold of states previously associated with tertiary C–H σ* in the diamondoid series appears to broaden and shift to lower energy. This feature is more than twice as intense in cubane than in octahedrane, even though these two molecules have only tertiary carbons, with the chemical formula (CH)x. The spectral differences are entirely due to the shape of the molecules; in particular, in cubane, the features arise from a high degree of p-p interaction between parallel C–C bonds. In contrast to the conventional wisdom that near-edge x-ray absorption is primarily an atomically localized spectroscopy, molecular shape and associated strain lead to the dominant features in spectra acquired from this fundamental series of carbon cage structures.

36 MATERIALS SCIENCE↗
NASA NTRS1999

Aerogel Materials by Evaporative Drying: Potential for Space Applications

Aerogel wafers were made using an evaporative drying procedure. The main steps were sol formulation, gelation, aging, capping, and drying. Of these, the most critical step was drying. Both the rate of evaporation and temperature of the system must be controlled for best results. Aerogel materials should be benchmarked against more traditional foams and current systems may have to be redesigned to make best use of aerogel strengths. Finally, the flexibility of this procedure lends itself to producing aerogel materials for many uses other than insulation. Such uses may include catalysis, sensing, and composite materials.

Plawsky, Joel L.↗
DOE OSTI2023

Fission neutron activations of stainless steel and its corresponding elemental components

Characterizing neutron activation of stainless steel is a critical task for many applications, and yet little activation data is available for this alloy. To address the need, a series of neutron activation experiments have been performed using the Flattop critical assembly at the National Criticality Experiments Research Center. Several experimental conditions were probed for complete understanding of the neutron environment, including foil composition and position within the assembly. The experimental results reported here will aid in the production of stainless steel benchmarks for a range of nuclear data applications including those used in nuclear forensics analysis.

38 RADIATION CHEMISTRY, RADIOCHEMISTRY, AND NUCLEA↗
DOE OSTI2024

Phase Composition and Phase Transformation of Additively Manufactured Nickel Alloy 718 AM Bench Artifacts

Additive manufacturing (AM) technologies offer unprecedented design flexibility but are limited by a lack of understanding of the material microstructure formed under their extreme and transient processing conditions and its subsequent transformation during post-build processing. As part of the 2022 AM Bench Challenge, sponsored by the National Institute of Standards and Technology, this study focuses on the phase composition and phase evolution of AM nickel alloy 718, a nickel-based superalloy, to provide benchmark data essential for the validation of computational models for microstructural predictions. Here, we employed high-energy synchrotron X-ray diffraction, in situ synchrotron X-ray scattering, as well as high-resolution transmission electron microscopy for our analyses. The study uncovers critical aspects of the microstructure in its as-built state, its transformation during homogenization, and its phase evolution during subsequent aging heat treatment. Specifically, we identified secondary phases, monitored the dissolution and coarsening of microstructural elements, and observed the formation and stability of γ ’ and γ ” phases. The results provide the rigorous benchmark data required to understand the atomic and microstructural transformations of AM nickel alloy 718, thereby enhancing the reliability and applicability of AM models for predicting phase evolution and mechanical properties.

36 MATERIALS SCIENCE↗
DOE OSTI2013

Justification to Disregard U-234 Mass in Certain Uranium Systems

The ANSI/ANS-8.1-1998 Standard regarding nuclear criticality safety in operations with fissionable material outside reactors states certain guidelines for dealing with uranium isotopes when setting mass limits. In ANSI/ANS-8.1-1998 235 U limits apply to mixtures “with 234 U, 236 U, or 238 U, provided that 234 U is considered to be 235U” in computing mass. In this evaluation calculations coupled with benchmark data show a superior way of handling the other common uranium isotopes when setting limits for 235 U. Currently 234 U mass must be considered as 235 U mass in order to account for the fact 234 U has a k ∞ = 1.70 meaning criticality can be reached with a finite amount of 234 U mass. 236 U and 238 U have k ∞ ’s equal to 0.71 and 0.31 meaning they remain subcritical in infinite amounts and thus no mass limits are required. In fresh uranium (un-irradiated or reprocessed) enriched to 94% 235 U by weight, bounding ratios of 234 U, 236U, and 238U exist due to the enrichment process. Utilizing these ratios it is shown that 234 U accounts for less than 0.20 of the total mass fraction of 234 U, 236 U, and 238 U and the remaining 0.80 mass fraction is in a ratio of at least 1:1 for 238 U: 236 U. Creating models conservatively based on these two material limits, the resulting k ∞ = 0.91367 ± 0.00208 suggests a mass limit for 234 U is no longer required.

11 NUCLEAR FUEL CYCLE AND FUEL MATERIALS↗
DOE OSTI2024

Benchmarking MCNP models to support gamma irradiation experiments

Seismic isolators and damping devices have been used for 30+ years to reduce seismic forces and deployed in 10,000+ structures, including bridges, buildings, and mission-critical infrastructure. Studies have shown that seismic isolation of nuclear power plants can reduce the seismic risk by several orders of magnitude and substantially reduce the overnight capital cost. Advanced reactor developers are considering seismic isolation as an integral design feature in their reactor design. It can either be deployed at the building level, isolating the entire reactor building, or at the component level, isolating individual pieces of safety-class equipment, such as a reactor vessel or a steam generator. For equipment isolation, located close to the reactor vessel, the seismic isolators and/or damping devices may be exposed to gamma and neutron radiation, with a possible effect on their mechanical properties which would affect the response of the isolated equipment under earthquake shaking. The Department of Energy, as part of its Nuclear Energy University Program (NEUP), in collaboration with the Idaho National Laboratory (INL), is funding a project at the University at Buffalo (UB) to investigate the effect of gamma radiation on the mechanical properties of various seismic protective devices. (When isolating equipment, the seismic protective devices will be located outside the reactor vessel where the neutron exposure will be insignificant.

22 - GENERAL STUDIES OF NUCLEAR REACTORS↗
DOE OSTI2022

Particle Swarm Optimization Algorithm for Critical Experiment Design

Nuclear criticality experiments are used to validate nuclear cross section data used by simulation software. This is typically achieved by designing a critical system with a high sensitivity to a certain material’s cross section. Once the experiment has been carried out, a high fidelity model of the system is developed into a benchmark. When this benchmark model is simulated by a transport code, some of the difference between the experimental and computational effective neutron multiplication factor can be attributed to inaccurate nuclear data. Nuclear data evaluators then can make adjustments accordingly to improve cross section data.

73 NUCLEAR PHYSICS AND RADIATION PHYSICS↗
DOE OSTI2017

Watts Bar Unit 2 Startup Results with VERA

CASL members TVA, Westinghouse, and Oak Ridge National Laboratory have successfully completed a detailed simulation of the initial startup of Watts Bar Nuclear Unit 2 (WBN2) using the advanced reactor simulation tools known as VERA. WBN2 is the first commercial power reactor to join the nation’s electrical grid in over two decades, and the modern core design and availability of data make it an excellent benchmark for CASL. Calculations were performed three months prior to the startup, and in the first blind application of VERA to a new reactor, predicted criticality and physics parameters very close to those later measured by TVA. Subsequent calculations with the latest version of VERA and using exact measurement conditions improved the results even further.

21 SPECIFIC NUCLEAR REACTORS AND ASSOCIATED PLANTS↗
DOE OSTI2022

Geopolymer Cements: Resistance-Engineered Sewer Infrastructure for Longevity using Innovative, Energy-efficient, Synthesis Techniques (RESILIENT)

The primary objective of this project was to engineer an ultra-acid-resistant low-calcium alkali-activated cement paste for wastewater infrastructure applications to address the critical need for concrete materials with enhanced sulfuric acid resistance compared to ordinary Portland cement (OPC) concrete. In this project, the first milestone was to benchmark the sulfuric acid (SA) resistance of OPC and metakaolin-based geopolymer cement pastes. The second milestone was to model, select, and evaluate the efficacy of metal cation additions on the SA resistance of geopolymer cements. The third milestone was to create synthetic metakaolin that performed similarly to natural metakaolin. The fourth milestone was to design, build, and test the efficacy of four abiotic and biotic nano seeding agents. The fifth and final milestone was to quantify the breakeven material cost requirements and estimated environmental lifecycle costs of the most durable geopolymer cement formulations.

32 ENERGY CONSERVATION, CONSUMPTION, AND UTILIZATI↗
DOE OSTI2024

The Path to Global Discovery: U.S. Leadership and Partnership in Particle Physics

In February 2022, HEPAP, the High Energy Physics Advisory Panel to DOE (Department of Energy) and NSF (National Science Foundation), was charged with forming a subpanel to conduct an international benchmarking study to evaluate U.S. leadership in particle physics in a global context (Appendix D). HEPAP formed an International Benchmarking Subpanel and gathered qualitative and quantitative data from the international particle physics community to 1) determine how the U.S. particle physics program can maintain critical international cooperation in an increasingly competitive environment for both talent and resources, 2) identify key areas where the U.S. has or could aspire to leadership roles, and 3) determine how programs and facilities can be structured to attract and retain talented people. This report also serves as input to P5 (Particle Physics Project Prioritization Panel), a subpanel of HEPAP that defines the strategic scientific direction for the U.S. particle physics program.

72 PHYSICS OF ELEMENTARY PARTICLES AND FIELDS↗
DOE OSTI2024

(U) The Effect of ENDF/B-VIII.1 on Jezebel

The 239 Pu Jezebel critical assembly of 1954-55 was modeled in great detail and reevaluated using ENDF/B-VII.1 cross sections, and a new simplified (homogeneous one-dimensional spherical) benchmark was derived. The new simplified model was similar to that derived by Hansen and Paxton in 1969, but its radius was modified so that its k eff was the average of the C/E’s (where C is the calculated k eff and E is the inferred experimental k eff ) of the four detailed models. When ENDF/B-VIII.0 data were released, a mismatch between the detailed and simplified models was introduced due to changes in the nickel cross sections, because the detailed models contain nickel but the simplified model does not. A revision of the simplified model realigned the detailed and simplified models. ENDF/B-VIII.1 data have now been released. The simplified and detailed Jezebel models have been run using preliminary ENDF/B-VIII.1 ACE files. In Sec. II, it is shown that the detailed and simplified models are still aligned. No revision of the simplified model is called for. These results were computed using MCNP6.3.

73 NUCLEAR PHYSICS AND RADIATION PHYSICS↗