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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 91 records · Page 5
All sourcesNASA NTRSDOE OSTI
DOE OSTI2024

Californium-252 production at the High Flux Isotope Reactor - I: Validation study using campaign data

This paper presents a series of 252 Cf production validation and code-to-code comparison studies performed based on data from the production campaigns at the High Flux Isotope Reactor (HFIR). These studies support efforts to convert HFIR from using highly enriched uranium (HEU) fuel to low-enriched uranium (LEU) fuel. HFIR must maintain its world-class performance and missions following this conversion, and because 252 Cf is a vital neutron-emitting radioisotope used for a variety of high-impact applications (e.g., reactor startup, cancer treatment), the ability to efficiently produce 252 Cf must be preserved. In this work, the HFIRCON, Shift, ORIGEN, and TCOMP codes were deployed, and several sets of data libraries were investigated to better understand the calculation codes and the data biases. As-loaded target composition data, as-run irradiation history data, and post-irradiation measurements from recent multi-cycle irradiation campaigns of the HEU core were used to validate and determine methodology biases. Further, the findings demonstrated a good agreement, with results falling within 3 standard deviations of measurements. This paper lays the ground work for the second paper, which evaluates and compares 252 Cf production and safety metrics with the HEU core and a proposed LEU core.

07 ISOTOPE AND RADIATION SOURCES↗
DOE OSTI2025

An isotopic labeling investigation into the influence of the nitro group on LLM-105 thermal decomposition

Here, this work presents the first application of isotopically labeled LLM-105 (2,6-diamino-3,5-dinitropyrazine-1-oxide) to investigate thermal decomposition pathways. Specially synthesized LLM-105 isotopologues were utilized to isolate the influence of labeled 15 NO 2 nitro groups on the formation of lightgas products. Simultaneous differential scanning calorimetry, thermo-gravimetric, and mass spectrometry measurements were employed to track the evolution of product gases, enabling the direct comparison of isotopically shifted species with unlabeled LLM-105. Key findings show that C 2 N 2 production is mainly dependent on nitrogen sources from either the amine groups or the pyrazine ring (i.e., not the nitro groups). The formation of NO, N 2 , and N 2 O all involves the nitro groups to some extent. NO (nitric oxide) was found to be the predominant gas species directly formed from the nitro group of LLM-105. In contrast, mixed nitrogen isotopologues of N 2 and N 2 O (i.e., 14 N 15 N and 15 NNO) formed more readily in comparison to their pure counterparts (i.e., 15 N 2 and 15 N 2 O). This indicates the amine and/or pyrazine groups of LLM-105, in addition to the nitro group, are involved in the decomposition pathways forming N 2 and N 2 O. In addition, our investigation led to the discovery of two previously unreported decomposition products (CHO and HNCO), which were confirmed through hydrogen labelling utilizing deuterium isotopes. These results provide detailed speciation trends of gaseous products during LLM-105 decomposition, offering new insights into reaction pathways. Experimental data reported here will support the development of a detailed chemical kinetics model for LLM-105, essential for the safe handling of high explosives.

Chemistry - Chemical explosives↗
DOE OSTI2024

Isomer-resolved unimolecular dynamics of the hydroperoxyalkyl intermediate (•QOOH) in cyclohexane oxidation

The oxidation of cycloalkanes is important in the combustion of transportation fuels and in atmospheric secondary organic aerosol formation. A transient carbon-centered radical intermediate (•QOOH) in the oxidation of cyclohexane is identified through its infrared fingerprint and time- and energy-resolved unimolecular dissociation dynamics to hydroxyl (OH) radical and bicyclic ether products. Although the cyclohexyl ring structure leads to three nearly degenerate •QOOH isomers (β-, γ-, and δ-QOOH), their transition state (TS) barriers to OH products are predicted to differ considerably. Selective characterization of the β-QOOH isomer is achieved at excitation energies associated with the lowest TS barrier, resulting in rapid unimolecular decay to OH products that are detected. A benchmarking approach is employed for the calculation of high-accuracy stationary point energies, in particular TS barriers, for cyclohexane oxidation (C 6 H 11 O 2 ), building on higher-level reference calculations for the smaller ethane oxidation (C 2 H 5 O 2 ) system. The isomer-specific characterization of β-QOOH is validated by comparison of experimental OH product appearance rates with computed statistical microcanonical rates, including significant heavy-atom tunneling, at energies in the vicinity of the TS barrier. Master-equation modeling is utilized to extend the results to thermal unimolecular decay rate constants at temperatures and pressures relevant to cyclohexane combustion.

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗
DOE OSTI2020

Redistribution of radionuclides in irradiated AGR-1 UCO TRISO fuel after 1800 °C safety testing

Release of radionuclides from intact tristructural-isotropic (TRISO) coated particle fuel at normal and accident conditions is a primary metric of fuel performance. The distribution of fission products and actinides in the TRISO layers of individual particles provides insight on radionuclide transport and release behavior and was determined using scanning electron microscopy analysis. Particles were isolated from an irradiated fuel compact (AGR-1 Compact 4-4-2) and analyzed as-irradiated or after individual particle safety-testing at 1800 °C for 650 h. Particles were selected for comparison based on their remaining 110mAg fission product inventory. These comparisons corroborated the observation that the 110m Ag inventory is a marker for relative irradiation temperature based on observed radionuclide distribution in the SiC layer. The comparison also indicated that the in-pile behavior influences the fission product and actinide species interactions with the TRISO layers during high temperature exposure after irradiation. The analysis confirms both palladium and uranium diffusion, as well as other species, are active in the UCO TRISO fuel system at 1800 °C and that palladium transport is active at lower temperatures relative to uranium. While diffusion across the SiC layer was observed, the intact nature of the SiC layer after the 1800 °C, 650-h exposure indicates the SiC layer maintained its functionality as a fission product barrier by mitigating release of radionuclides at beyond accident margin temperatures.

11 NUCLEAR FUEL CYCLE AND FUEL MATERIALS↗
DOE OSTI2023

A cost comparison of various hourly-reliable and net-zero hydrogen production pathways in the United States

Hydrogen (H 2 ) as an energy carrier may play a role in various hard-to-abate subsectors, but to maximize emission reductions, supplied hydrogen must be reliable, low-emission, and low-cost. Here, we build a model that enables direct comparison of the cost of producing net-zero, hourly-reliable hydrogen from various pathways. To reach net-zero targets, we assume upstream and residual facility emissions are mitigated using negative emission technologies. For the United States (California, Texas, and New York), model results indicate next-decade hybrid electricity-based solutions are lower cost ($2.02-$2.88/kg) than fossil-based pathways with natural gas leakage greater than 4% ($2.73-$5.94/kg). These results also apply to regions outside of the U.S. with a similar climate and electric grid. However, when omitting the net-zero emission constraint and considering the U.S. regulatory environment, electricity-based production only achieves cost-competitiveness with fossil-based pathways if embodied emissions of electricity inputs are not counted under U.S. Tax Code Section 45V guidance.

08 HYDROGEN↗
DOE OSTI2022

Material Flow Analysis and Life Cycle Assessment of Polyethylene Terephthalate and Polyolefin Plastics Supply Chains in the United States

Plastics are useful and beneficial materials that contribute to an improved quality of life, yet they generate significant solid wastes and emissions and consume significant energy resources. Systems analysis is incomplete on current linear production systems of plastics supply chains and their associated processes. Our study combines material flow and life cycle assessment data sets of polyethylene terephthalate (PET) and the main polyolefin polymers in the United States, comprising over 70% of plastics flows. This study estimates the total greenhouse gas (GHG) emissions and energy consumption of these supply chains, including transportation and end-of-life processes, lacking in prior studies. Here we calculate annual GHG emissions and energy consumption of these plastic supply chains to be 101 MMT CO 2 -eq and 3248 PJ in 2019, respectively. The GHG emissions of these supply chains represented 1.5% of the total U.S. emissions and 5% of the total U.S. industry-related GHG emissions. The total energy consumption of these supply chains represented 3.1% of the total U.S. energy consumption in 2019. Transportation of PET and polyolefin plastic materials contributes 5% and 2% to the total supply chain GHG emissions and energy consumption, respectively. This baseline study provides a benchmark and enables a comparison to future circular production systems for plastics in the United States.

09 BIOMASS FUELS↗
DOE OSTI2026

Production of Heavy α -Elements and 44 Ti in Cas A: Comparison to Abundances from 1D Core-collapse Supernova Models and Evidence for Carbon–Oxygen Shell Mergers

The merger between the carbon (C) and oxygen (O) shells hours to days before the collapse of a massive star significantly changes its nucleosynthesis, which is reflected in the elemental ratios observed in supernova remnants (SNRs). We present a nucleosynthesis study of 44 Ti production in core-collapse supernovae (CCSNe), highlighting large silicon (Si), sulfur (S), calcium (Ca), and, most importantly, argon (Ar) to neon (Ne) ratios as diagnostics for carbon–oxygen (C–O) shell mergers. We compare yields from eight different sets of CCSNe models to observations of Cassiopeia A (Cas A), and show that C–O shell mergers are consistently the models that best match X-ray and infrared observations. These models produce high Ar/Ne ratios (≳0.1), due to 20 Ne depletion and production of 36 Ar and 38 Ar, while lower ratios are obtained from nonmerger cases. Based on the Ar/Ne diagnostic, we compare the range of expected 44 Ti produced by C–O shell mergers, which is up to ∼20%–30% of the overall 44 Ti, but expected to be located outside the reverse shock. Based on the sets of models considered, the photon flux expected from the 44 Ti synthesized in the C–O shell merger in Cas A is below the NuSTAR and COSI detection limits, compatible with current limits locating most of the 44 Ti interior to the reverse shock, but might be detectable from proposed missions like ASCENT. Finally, for the SNR of 1987A, a dominant C–O merger origin of the observed 44 Ti is unlikely based on the observed redshift in its 44 Ti line.

79 ASTRONOMY AND ASTROPHYSICS↗
DOE OSTI2023

Cross-database comparisons on the greenhouse gas emissions, water consumption, and fossil-fuel use of plastic resin production and their post-use phase impacts

Resin production and post-use pathways have cross-database discrepancies due to different temporal/geographic representation, technologies, and assumptions. These differences can distort comparisons across alternatives and confound efforts to establish standards based on the plastics’ life-cycle impacts. Thus, this study quantifies the degree and identifies the sources of cross-database discrepancies across four LCA databases (GREET, USLCI, Ecoinvent, and GaBi) for five resin production pathways and three post-use phases. For resin production pathways, all resins showed significant cross-database discrepancy in their global warming impacts: the degree of discrepancy was significant to recommend a consistent choice of database to users any LCA comparisons across different products. For post-use phases, landfill datasets had relatively lower degree of cross-database discrepancy than incineration and mechanical recycling. Different metadata characteristics were the sources of some cross-database discrepancies while other parts could be explained by the original differences in the life-cycle inventory sourced from different producers and plants.

32 ENERGY CONSERVATION, CONSUMPTION, AND UTILIZATI↗
DOE OSTI2022

Ultrafast Electron Transfer in Au-Cyanobacteria Hybrid for Solar to Chemical Production

The rise of inorganic-biohybrid organisms for solar-to-chemical production has spurred mechanistic investigations into the dynamics of the biotic-abiotic interface to drive the development of next-generation hybrid systems. The model system, cyanobacteria-gold nanoparticle hybrids, combines a light harvester with a photosynthetic bacterium to drive the reduction of CO2 to glycerol with improved efficiency and increased glycerol production by 14.6%, in comparison to cyanobacteria only. In this work, we report insights into this unique photochemical behavior and propose a charge-transfer pathway from Au nanoparticle to cyanobacteria. Transient absorption (TA) spectroscopy revealed that photoexcited electron transfer rates are on the order of a few ps to the potential electron acceptor in photosystem II. This work represents a promising platform to utilize a conventional spectroscopic methodology to extract insights from more complex biotic-abiotic hybrid systems.

charge transfer↗
DOE OSTI2023

Assessing Clouds Using Satellite Observations Through Three Generations of Global Atmosphere Models

Abstract Clouds are parameterized in climate models using quantities on the model grid‐scale to approximate the cloud cover and impact on radiation. Because of the complexity of processes involved with clouds, these parameterizations are one of the key challenges in climate modeling. Differences in parameterizations of clouds are among the main contributors to the spread in climate sensitivity across models. In this work, the clouds in three generations of an atmosphere model lineage are evaluated against satellite observations. Satellite simulators are used within the model to provide an appropriate comparison with individual satellite products. In some respects, especially the top‐of‐atmosphere cloud radiative effect, the models show generational improvements. The most recent generation, represented by two distinct branches of development, exhibits some regional regressions in the cloud representation; in particular the southern ocean shows a positive bias in cloud cover. The two branches of model development show how choices during model development, both structural and parametric, lead to different cloud climatologies. Several evaluation strategies are used to quantify the spatial errors in terms of the large‐scale circulation and the cloud structure. The Earth mover's distance is proposed as a useful error metric for the passive satellite data products that provide cloud‐top pressure‐optical depth histograms. The cloud errors identified here may contribute to the high climate sensitivity in the Community Earth System Model, version 2 and in the Energy Exascale Earth System Model, version 1.

54 ENVIRONMENTAL SCIENCES↗
DOE OSTI2022

Bringing Trimmed Serendipity Methods to Computational Practice in Firedrake

We present an implementation of the trimmed serendipity finite element family, using the open-source finite element package Firedrake. The new elements can be used seamlessly within the software suite for problems requiring H 1 , H (curl), or H (div)-conforming elements on meshes of squares or cubes. To test how well trimmed serendipity elements perform in comparison to traditional tensor product elements, we perform a sequence of numerical experiments including the primal Poisson, mixed Poisson, and Maxwell cavity eigenvalue problems. Overall, we find that the trimmed serendipity elements converge, as expected, at the same rate as the respective tensor product elements, while being able to offer significant savings in the time or memory required to solve certain problems.

97 MATHEMATICS AND COMPUTING↗
DOE OSTI2024

Comparison of Approaches for CO 2 Sequestration as Solid Carbon Products

The growing global climate crisis linked to the rising atmospheric CO 2 levels calls for urgent and innovative solutions. Fixing CO 2 as valuable solid carbon products, such as carbon nanofibers or nanotubes (CNFs or CNTs), offers a promising way to potentially achieve net-negative CO 2 emissions. However, direct CO 2 -to-solid carbon faces significant thermodynamic and kinetic constraints, especially under mild reaction conditions. This mini-review compares three emerging approaches for CO 2 conversion into solid carbon: 1) using molten salt at high temperatures to produce CNFs or CNTs, 2) converting CO 2 to amorphous carbon with pyrophoric liquid metals at near room temperature, and 3) employing an electrocatalytic-thermocatalytic tandem process to produce CNFs at relatively mild temperatures. We examine the underlying principles, thermodynamic driving forces, and recent advances of each approach, and discuss the challenges and opportunities in catalyst development, reactor design, and energy management. We aim to highlight CO 2 fixation, facilitate net-negative CO 2 emissions, and stimulate more innovations for both environmental and economic benefits.

99 GENERAL AND MISCELLANEOUS↗
DOE OSTI2026

Differences in cluster and internal wake effects from mesoscale and large-eddy simulations off the US East Coast

Mesoscale simulations are increasingly used to estimate wake effects within and between large wind farms, despite limited validation for large-scale wake effects. This study evaluates the capabilities and limitations of mesoscale simulations in capturing wake-induced impacts on wind turbine power production through a direct comparison with large-domain large-eddy simulations (LESs) for three planned offshore wind farms under realistic atmospheric conditions and a range of atmospheric stabilities. We assess mesoscale performance in replicating wake characteristics behind single and multiple turbine clusters and quantify the resulting variability in mean turbine power. Results show that mesoscale Weather Research and Forecasting simulations with the Fitch wind farm parameterization capture key features of the velocity deficit downstream of both single and multiple wind farms, with mean root-mean-square errors near 5 % and good agreement with stability-driven wake behavior. However, in these simulations, the mesoscale Fitch parameterization underestimates power losses from internal wake effects, particularly when turbines align with the prevailing wind direction or under stable stratification. In these conditions, individual wakes persist and dominate downstream power deficits. The coarse resolution of the mesoscale simulations limits their ability to resolve individual wind turbine wakes that drive power fluctuations within wind farms. Nonetheless, mesoscale simulations can yield accurate estimates of combined wake losses from internal and cluster effects across some wind direction sectors, where errors in wake representation may cancel each other out. These findings underscore the strengths of mesoscale simulations for capturing broader wake patterns while highlighting their limitations for modeling turbine-level power losses. Future work should explore hybrid modeling approaches to capture both long-range cluster wake propagation and localized internal wake dynamics.

17 WIND ENERGY↗
DOE OSTI2020

Comparison of improved TMD and CGC frameworks in forward quark dijet production

For studying small- x gluon saturation in forward dijet production in high-energy dilute-dense collisions, the improved TMD (ITMD) factorization formula was recently proposed. In the Color Glass Condensate (CGC) framework, it represents the leading term of an expansion in inverse powers of the hard scale. It contains the leading-twist TMD factorization formula relevant for small gluon’s transverse momentum k t , but also incorporates an all-order resummation of kinematical twists, resulting in a proper matching to high-energy factorization at large k t . In this paper, we evaluate the accuracy of the ITMD formula quantitatively, for the case of quark dijet production in high-energy proton-proton( p + p ) and proton-nucleus ( p + A ) collisions at LHC energies. We do so by comparing the quark-antiquark azimuthal angle Δ ϕ distribution to that obtained with the CGC formula. For a dijet with each quark momentum p t much larger than the target saturation scale, Q s , the ITMD formula is a good approximation to the CGC formula in a wide range of azimuthal angle. It becomes less accurate as the jet p t ’s are lowered, as expected, due to the presence of genuine higher-twists contributions in the CGC framework, which represent multi-body scattering effects absent in the ITMD formula. We find that, as the hard jet momenta are lowered, the accuracy of ITMD start by deteriorating at small angles, in the high-energy-factorization regime, while in the TMD regime near Δ ϕ = π , very low values of p t are needed to see differences between the CGC and the ITMD formula. In addition, the genuine twists corrections to ITMD become visible for higher values of p t in p + A collisions, compared to p + p collisions, signaling that they are enhanced by the target saturation scale.

72 PHYSICS OF ELEMENTARY PARTICLES AND FIELDS↗
DOE OSTI2021

Comparison of transverse single-spin asymmetries for forward π 0 production in polarized pp , p Al and p Au collisions at nucleon pair c.m. energy √sNN=200 GeV

The STAR collaboration reports a measurement of the transverse single-spin asymmetries, A N , for neutral pions produced in polarized proton collisions with protons ( p p ), with aluminum nuclei ( p Al ) and with gold nuclei ( p Au ) at a nucleon-nucleon center-of-mass energy of 200 GeV. Neutral pions are observed in the forward direction relative to the transversely polarized proton beam, in the pseudorapidity region 2.7 < η < 3.8 . Results are presented for π 0 s observed in the STAR forward meson spectrometer electromagnetic calorimeter in narrow Feynman x ( x F ) and transverse momentum ( p T ) bins, spanning the range 0.17 < x F < 0.81 and 1.7 < p T < 6.0 GeV / c . For fixed x F < 0.47 , the asymmetries are found to rise with increasing transverse momentum. For larger x F , the asymmetry flattens or falls as p T increases. Parametrizing the ratio r ( A ) ≡ A N ( p A ) / A N ( p p ) = A P over the kinematic range, the ratio r ( A ) is found to depend only weakly on A , with ( P ) = - 0.027 ± 0.005 . No significant difference in P is observed between the low- p T region, p T < 2.5 GeV / c , where gluon saturation effects may play a role, and the high- p T region, p T > 2.5 GeV / c . It is further observed that the value of A N is significantly larger for events with a large- p T isolated π 0 than for events with a nonisolated π 0 accompanied by additional jetlike fragments. The nuclear dependence r ( A ) is similar for isolated and nonisolated π 0 events.

73 NUCLEAR PHYSICS AND RADIATION PHYSICS↗
DOE OSTI2026

Techno-Economic Comparison of Molten-Salt Electrolysis and Carbothermic Reduction for the Production of Metallurgical-Grade Silicon

Metallurgical-grade silicon (MG-Si) is an important source material for many industrial applications, including the manufacture of alloys, solar photovoltaics, and electronics. The process to refine raw materials into MG-Si is energy-intensive, with the predominant method of submerged-arc furnaces requiring energy consumption of approximately 11–13 kWh/kg Si. Recent research has discussed promising methods for reducing the energy required for the silicon production process, including the use of molten-salt electrolysis (MSE), a technique that offers potential savings in energy consumption without requiring carbon inputs for the process. This paper presents a techno-economic study of a potential industrial-scale MSE plant for MG-Si production to evaluate the trade-offs between capital and operating costs of the system. Capital costs are sourced from recent MG-Si plants and an existing cost model developed for MSE processes that includes the size of the plant and the operating temperature among its inputs. The results show that MSE technology has the potential to be an economically cost-competitive option for MG-Si production if the technology successfully scales to industrial production and matures enough to allow for financing costs similar to that of a comparably sized submerged-arc furnace plant.

14 SOLAR ENERGY↗