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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 73 records · Page 4
All sourcesNASA NTRSDOE OSTI
DOE OSTI2025

Bridging Atomic Solvation Environment with Electrochemical Properties for the Bis(trifluoromethylsulfonyl)imide-Based Divalent Cation Electrolytes for the Next-Generation Energy Storage Systems

A deep molecular-level understanding of the multivalent electrolyte and its correlation with the electrochemical properties is crucial for designing optimized electrolytes for next-generation rechargeable batteries. Comprehensive knowledge of the atomic level of the solvation structure and its connection with electrochemical stability and ion transport properties is especially critical. However, the interaction of these three components coupled with clear atomistic insights is lacking in the literature. Here, our current contribution evaluates representative electrolytes with the bis(trifluoromethanesulfonyl)imide (TFSI) anions for multivalent cations of Mg, Ca, and Zn, at different ionic conditions with and without a cosolvated environment in ether-based solvent. Two critical problems are investigated: first, resolving the solvation structures in the electrolyte solutions as a function of concentrations through pair distribution function analysis and the corresponding electrochemical transport properties; second, unmasking the quantitative correlation of the atomistic environment with both electrochemical kinetics and cation dependence. We discovered that the magnesium- and calcium-based electrolytes display versatile coordination lengths but poor average anodic stability due to ion pairing with TFSI - . On the contrary, the zinc-based electrolytes show the shortest solvent coordination lengths, shielding the Zn cation from rigid solvent interactions and resulting in the highest anodic stabilities. Calcium-based electrolytes exhibit the longest and most concentration-independent coordination lengths. This work provides valuable insights into the molecular structural and electrochemical features of diverse multivalent electrolyte systems with cations in various solvation environments, emphasizing the importance of the solvation structure and construction in designing high-performance electrolytes.

cation coordination↗
DOE OSTI2026

Predictive Chemical Kinetic Modeling: Where We Succeed, Where We Struggle, and What Comes Next

Chemical kinetic modeling plays a foundational role in fields ranging from energy to environmental science, pharmaceuticals, and advanced materials. The past two decades have seen remarkable progress, particularly in modeling gas-phase reactions for thermochemical processes, leading to impactful industrial applications such as steam cracking and air quality management. However, new challenges are emerging. The successful development of systematic methodologies for the description of gas-phase kinetics opens the possibility to apply the same approach to the study of more challenging systems. Here, we review recent advances, including ab initio transition state theory-based master equation estimation of elementary rates, automated mechanism generation, machine-learning-assisted kinetics, and uncertainty quantification, and discuss the advances needed to apply the same methodological approach in areas such as heterogeneous catalysis, electrochemistry, liquid-phase and solid-state reactivity, and multiscale model integration. We advocate for the development of targeted tools, especially methods that go beyond empirical tuning toward first-principles-based predictions. We highlight the need for accessible software and AIaugmented workflows to democratize modeling for industry and academia alike. In this perspective, we call attention to not only what has worked but also what remains unsolved, advocating to avoid overemphasizing successes in scientific works at the expense of realism. The next decade should focus on predictive capability, physical accuracy, and community infrastructure (e.g., databases and services) to enable innovation across diverse fields. We argue that kinetic modeling, properly equipped, can accelerate discovery far beyond its traditional domains.

ab initio calculations↗
DOE OSTI2025

Constraining the impact of chlorine as a neutron absorber in next-gen fast reactor designs

The role of chlorine as a neutron poison and as a seed for producing radioactive waste in nuclear systems has driven a renewed interest to improve its nuclear data uncertainties. Additionally, basic and applied science programs that use CLYC (Cs 2 LiYCl 6 :Ce) detectors for neutron spectroscopy and monitoring are also very sensitive to any change in chlorine nuclear data for simulations of the detector response. In this work, sensitivities relevant for these different applications are addressed through simulations of the efficiency of CLYC detectors in a fast fission spectrum when applying new chlorine nuclear data as input. These simulations are validated by an experimental measurement using CLYC detectors coupled to an ionization chamber loaded with a 252 Cf spontaneous fission source. The results are then used to obtain the first reliable direct measurement of the 35 Cl(n,p 0 ) and summed Cl(n,p+n,α) fission spectrum average cross sections, found to be 54.7(32) and 105.0(98) mb, respectively. The results are within uncertainty of calculated fission spectrum averaged cross sections based on recently re-evaluated chlorine nuclear data, which confirm recent impact studies performed for the Molten Chloride Reactor Experiment. Meanwhile, there currently exists only one published criticality benchmark experiment that is sufficiently sensitive to chlorine nuclear data. Discrepancies are found with this set of criticality safety benchmarks, which are more sensitive to thermal and epithermal neutron energies than the energies, above 100 keV, tested in this current work. Hence, there is still a need to re-evaluate the chlorine nuclear data at lower energies to assess these discrepancies. Interpretation of the data from future “faster” criticality benchmarks, which are needed for next-gen fast reactor designs, benefit from the improved constraints on the chlorine nuclear data validated in this work.

73 NUCLEAR PHYSICS AND RADIATION PHYSICS↗
DOE OSTI2024

Tilted stripes origin in La 1.88 Sr 0.12 CuO 4 revealed by anisotropic next-nearest neighbor hopping

Spin- and charge- stripe order has been extensively studied in the superconducting cuprates, among which underdoped La 2–x Sr x CuO 4 (LSCO) is an archetype with static spin stripes at low temperatures. An intriguing, but not completely understood, phenomenon in LSCO is that the stripes are tilted away from the high-symmetry Cu-Cu directions. Using high-resolution neutron scattering on LSCO with x = 0.12, we find two coexisting phases at low temperatures, one with static spin stripes and the other with fluctuating ones, both sharing the same tilt angle. Our numerical calculations using the doped Hubbard model elucidate the tilting’s origin, attributing it to anisotropic next-nearest neighbor hopping t', consistent with the material’s slight orthorhombicity. Our results underscore the model’s success in describing specific details of the ground state of this real material and highlight the role of t' in the Hamiltonian, revealing the delicate interplay between stripes and superconductivity across theoretical and experimental contexts.

75 CONDENSED MATTER PHYSICS, SUPERCONDUCTIVITY AND↗
DOE OSTI2025

Next-generation electronics by co-design with chalcogenide materials

As Moore’s law approaches its limits, chalcogenides offer a promising route to next-generation computing and sensing, thanks to their topological, magnetoelectric, excitonic, and spintronic properties. Yet the same traits that make them appealing, e.g., exotic properties at monolayer thickness, clean van der Waals interfaces, and strong many-body effects, also heighten sensitivity to fabrication, hindering translation into scalable devices. Progress is further constrained by fragmented knowledge across synthesis, processing, and integration, and by the lack of systematic links between fabrication parameters and performance metrics. This Perspective examines key obstacles in controlling chalcogenide heterostructures and stresses the need for an integrated co-design framework, uniting materials growth, processing, and device architecture to accelerate practical technologies.

36 MATERIALS SCIENCE↗
DOE OSTI2025

Life cycle greenhouse gas emissions and carbon intensity of U.S. fuel use and projection for the next 10 years-based on built capacity and expansion plans

The U.S. Inflation Reduction Act of 2022 supports biofuel production expansion through the 45Z clean fuel production tax credit, replacing previous 40A and 40B credits. This follows on the Renewable Fuel Standard from the Energy Policy Act of 2005 and its expansion in 2007. States like California, Oregon, and Washington also offer clean fuel credits. Meanwhile, federal agencies, including the U.S. Department of Energy, have advanced alternative fuel technologies through research and development funding. The surging interest in the biofuel industry has spurred the demand for biofuel supplies in the markets, although achieving profitability for advanced biofuels and low-carbon e-fuels remains challenging. This study aims to track U.S. alternative fuel production capacity expansion plans over the next 10 years and estimate impacts on greenhouse gas (GHG) emissions. By tracking built capacity and industry announcements of planned expansion, this study complements other studies which use models to predict changes in energy technologies and the associated GHG implications. Modeled projections of future technologies are often criticized for over or underestimating the cost and potential role of new technologies. The study focuses on sustainable aviation fuel, renewable diesel, ethanol, biodiesel, and renewable natural gas. Using facility-level data, we conducted a bottom-up analysis linking biofuel production pathways with corresponding pathways and parameterizations in the Argonne R&D GREET model. Results indicate that biofuel capacity could reach 3.8 exajoules in 2035, potentially reducing U.S. GHG emissions by 179 million tonnes, including the full life cycle. This corresponds to a 20% reduction in transportation and 5% in industry sector emissions by 2035, or a 3.6% reduction in economy-wide emissions. Overall, this study shows that while biofuel production capacity in the U.S. is expanding, the capacities remain limited compared to fuel demand. Uncertainty regarding the durability and extension of incentives may be dampening the pace of growth. Meanwhile, demonstrating the commercial potential for alternative fuels and climbing the learning curve for new technologies could lead to an increased pace of expansion in later years. This study offers insights for bioenergy stakeholders, highlighting biofuel technologies' contribution to U.S. energy system and emissions reduction over time based on producers' plans.

Biofuel Producers↗
DOE OSTI2025

ROOT RNTuple and EOS: The Next Generation of Event Data I/O

For several years, the ROOT team is developing the new RNTuple I/O subsystem in preparation of the next generation of collider experiments. Both HL-LHC and DUNE are expected to start data taking by the end of this decade. They pose unprecedented challenges to event data I/O in terms of data rates, event sizes, and event complexity. At the same time, the I/O landscape is becoming more diverse. HPC cluster file systems and object stores, NVMe disk cache layers in analysis facilities, and S3 storage on cloud resources are mixing with traditional XRootD-managed spinning disk pools.The ROOT team will finalize a first production version of the RNTuple binary format by the end of 2024. After this point, ROOT will provide backward compatibility for RNTuple data. This contribution provides an overview of the RNTuple feature set, the related R&D activities and the long-term vision for RNTuple. We report on performance, interface design, tooling, robustness, integration with experiment frameworks, and validation results, as well as recent R&D on parallel reading and writing and exploitation of modern hardware and storage systems. We will give an outlook on possible future features after a first production release.Collaboratively, the IT and EP departments at CERN have launched a formal project within the Research and Computing sector to evaluate the novel data format for physics analysis data utilized in LHC experiments and other fields. This part of the project focuses on validating the scalability of the EOS storage backend during the transition from the over 25 years old TTree production format to the newly developed RNTuple format, using both replicated and erasure-coded storage profiles.

Blomer, Jakob [CERN]↗
DOE OSTI2024

The next-generation magnetic recoil spectrometer (MRSnext) on OMEGA and NIF for diagnosing ion temperature, yield, areal density, and alpha heating

The next-generation magnetic recoil spectrometer (MRSnext) is being designed to replace the current MRS at the National Ignition Facility and OMEGA for measurements of the neutron spectrum from an inertial confinement fusion implosion. The MRSnext will provide a far-superior performance and faster data turnaround than the current MRS systems, i.e., a 2× and 6× improvement in energy resolution at the NIF and OMEGA, respectively, and 20× improvement in data turnaround time. The substantially improved performance of the MRSnext is enabled by using electromagnets that provide a short focal plane (12–16 cm) and unprecedented flexibility for a wide range of applications. In addition to being able to measure neutron yield, apparent ion temperature, areal density, and plasma-flow velocity over a wide range of yields, the NIF MRSnext will be able to directly, uniquely assess the alpha heating of the fuel ions through measurements of the alpha knock-on tail in the neutron spectrum. The goal is to implement a radiation-hard electronic detection system capable of providing rapid data acquisition and analysis. The development of the MRSnext will also set the foundation for the more advanced, time-resolving MRSt and serve as a testbed for its implementation on the NIF.

47 OTHER INSTRUMENTATION↗
DOE OSTI2026

Design options for achieving burning plasma and gain for next-generation laser direct-drive facilities

The development of next-generation laser technology opens up the potential to build a direct-drive inertial confinement fusion facility that is capable of reaching burning plasma or ignition conditions at moderate laser energies in the hundreds of kilojoules. The addition of bandwidth to the laser source and the use of focal-spot zooming are predicted to significantly increase the ablative drive pressure, while a larger number of beam-ports (∼100) will keep irradiation nonuniformities below an acceptable limit. This study outlines target design options for reaching burning plasma and ignition using laser direct-drive (LDD). It is shown that such designs are predicted to robustly reach ignition at a laser drive energy of 250 kJ. Two-dimensional (2D) simulations are used to investigate the scaling of target performance vs power imbalance, mispointing and imprint. The simulations confirm that 250 kJ is sufficient to maintain gain above unity when perturbed with the amount of power imbalance, mispointing and laser imprint achievable in current direct-drive experiments on OMEGA.

70 PLASMA PHYSICS AND FUSION TECHNOLOGY↗
DOE OSTI2026

The next-generation particle x-ray temporal diagnostic for simultaneous time-resolved measurements of nuclear-burn and x-ray emission histories in support of basic-science and inertial confinement fusion experiments at OMEGA

The next-generation Particle X-ray Temporal Diagnostic (PXTD) has been implemented for simultaneous measurements of x-ray, charged particle, and neutron emission histories from a wide range of inertial confinement fusion and high energy density plasma experiments, demonstrating excellent timing accuracy and greatly improved experimental flexibility. The key changes to the previously fielded system are a redesigned set of thin foil filters in front of the scintillators and individual neutral density filters for each region of the detector. The fully implemented PXTD system can provide unique information about the evolution of ion and electron temperatures in multi-ion and kinetic-physics experiments, proton radiography experiments, and DT experiments executed at the OMEGA facility. The system has 35 ps time resolution and negligible relative timing uncertainty between measured emission history signals. The first use of the upgraded four-channel PXTD system during a set of D 3 He-filled silica-glass implosions on OMEGA captured electron temperatures with a minimum uncertainty of 0.5 keV and resolved both the relative timings and widths of neutron, proton, and x-ray peaks within a single recorded image.

Evans, T. E. [Massachusetts Inst. of Technology (M↗
DOE OSTI2026

Used Nuclear Fuel Management Using the Next Generation System Analysis Model

The U.S. Department of Energy (DOE) is leading the National effort to manage the back end of the nuclear fuel cycle, encompassing the safe transportation, storage/staging, and/or eventual disposal of used nuclear fuel (UNF) and high-level radioactive waste. The Next Generation System Analysis Model (NGSAM) is DOE’s discrete-event, agent-based simulation tool designed to model the full life cycle of UNF from reactor discharge to final disposal. NGSAM supports the DOE Office of Spent Fuel and High-Level Waste Disposition by enabling a detailed, scenario-based analysis of logistics, infrastructure, and shipping strategies. NGSAM replaces legacy models with a modern, flexible platform built on Repast Simphony and enhanced by the Process Analysis Tool. NGSAM simulates the movement and interaction of individual fuel assemblies with system components such as canisters, casks, railcars, and facilities. The model integrates with the Java Transportation Operations Model to plan and execute transportation scenarios, supporting both constrained and unconstrained resource allocation. Key features include customizable allocation and acceptance algorithms, detailed facility-level operations, and a Quick Edit tool for rapid scenario adjustments. NGSAM supports multimodal transportation modeling (e.g. rail, road, barge) and provides comprehensive cost, schedule, and infrastructure data. NGSAM utilizes data from sources such as DOE’s STANDARDS UNF database and DOE’s Stakeholder Tool for Assessing Radioactive Transportation, while also allowing user-defined inputs for scenario customization. NGSAM enables stakeholders to evaluate complex UNF management strategies, assess system performance under varying assumptions, and inform decision making for future infrastructure investments. Its modular architecture and integration with other Integrated Waste Management System tools make it a critical asset for planning the safe and efficient disposition of the Nation’s growing UNF inventory.

Craig, Brian [Argonne National Laboratory (ANL)]↗
DOE OSTI2025

Combinatorial Deposition of Ultrathick Ta-W-Au-Bi High-Entropy Alloys for Next-Generation Hohlraums by Direct-Current Magnetron Sputtering

Hohlraum temperature calculations with the model by J. H. Hammer and M. D. Rosen predict a higher X-ray drive from Ta-W-Au-Bi high-entropy alloys compared to pure Au and recently developed Ta 4 Au and Au-Bi hohlraums. Here, we study the microstructure and properties of 25-75−µm-thick Ta-W-Au-Bi alloy films deposited via combinatorial direct-current magnetron sputtering. All of the films have promising physical properties, including high electrical resistivity, that satisfy the requirements for magnetically assisted inertial confinement fusion experiments. While porosity tends to increase with increasing Bi content, we also found that films with Bi content > 44 at. % exhibited densification close to the substrate/film interface and formed a single-phase alloy. In conclusion, these findings provide a potential path forward for the development of Ta-W-Au-Bi alloys for next-generation hohlraum materials.

Magnetron sputtering↗
DOE OSTI2025

Future of condensed matter physics for the next 10 years

This perspective outlines a selection of research directions that members of the JPCM editorial board anticipate may shape the frontier of condensed matter physics over the next decade. Rather than a comprehensive review or formal roadmap, this perspective reflects a set of informed views drawn from diverse areas of expertise. Our intention is to spark curiosity, provoke discussion, and encourage readers to imagine—and pursue—the exciting possibilities that lie ahead.

chemical physics↗
DOE OSTI2026

High voltage delivery and distribution for the NEXT-100 Time Projection Chamber

A critical element in the realization of large liquid andgas time projection chambers (TPCs) is the delivery and distributionof high voltages into and around the detector. Such experimentsrequire of order tens of kilovolts to enable electron drift overmeter-scale distances. This paper describes the design andoperation of the cathode feedthrough and high voltage distributionthrough the field cage of the NEXT-100 experiment, an undergroundTPC that will search for neutrinoless double beta decay0νββ. The feedthrough has been demonstrated to holdpressures up to 20 bar and sustain voltages as high as -65 kV.The TPC is operating stably at its design high voltages. The systemhas been realized within the constraints of a stringent radiopuritybudget and is now being used to execute a suite of sensitive doublebeta decay analyses.

Adams, C. [Argonne]↗
DOE OSTI2025

MINE: maximally informative next experiment—toward a new GWAS experimental design and methodology

Abstract The computational methodology of Genome Wide Association Studies (GWAS) currently has several limitations: (i) the number of observations (rows) on a quantitative trait tends to be smaller than the number of single nucleotide polymorphisms (SNPs) (columns) in the design matrix; (ii) each SNP is usually modeled separately, failing to acknowledge interaction between each other (ie epistasis); (iii) there is implicit linkage disequilibrium (LD) between neighboring SNPs due to their linkage. To overcome these issues, we developed a tool that uses ensemble methods to fit mixed linear models to GWAS data, and these ensemble methods include the development of a new experimental design approach in GWAS, which uses the resultant models and data to select the next informative experiment over time. This new adaptive and staged approach for GWAS experimental design was developed and tested in a 3 yr adaptive model-guided discovery experiment against a fixed classical design. In Sorghum bicolor a total of 79, 86, and 78 accessions were tested in years 1, 2, and 3, respectively out of 343 accessions available in the Bioenergy Association Panel (BAP) each identified for 232,303 SNPs, 1 every 2–3 kb in the genomes. We demonstrated the feasibility of MINE enacted with 8 people in the field per year over 3 yr vs in 1 large classical design enacted with 20 people in 1 yr. The MINE results for chromosomal regions identified controlling dry weight were confirmed against results from previous sorghum GWAS experiments and 1 large classical design for the BAP panel.

Genetics & Heredity↗
DOE OSTI2025

OpenUniverse2024: a shared, simulated view of the sky for the next generation of cosmological surveys

The OpenUniverse2024 simulation suite is a cross-collaboration effort to produce matched simulated imaging for multiple surveys as they would observe a common simulated sky. Both the simulated data and associated tools used to produce it are intended to uniquely enable a wide range of studies to maximize the science potential of the next generation of cosmological surveys. We have produced simulated imaging for approximately 70 deg 2 of the Vera C. Rubin Observatory Legacy Survey of Space and Time (LSST) Wide-Fast-Deep survey and the Nancy Grace Roman Space Telescope High-Latitude Wide-Area Survey, as well as overlapping versions of the ELAIS-S1 Deep-Drilling Field for LSST and the High-Latitude Time-Domain Survey for Roman. OpenUniverse2024 includes (i) an early version of the updated extragalactic model called Diffsky, which substantially improves the realism of optical and infrared photometry of objects, compared to previous versions of these models; (ii) updated transient models that extend through the wavelength range probed by Roman and Rubin; and (iii) improved survey, telescope, and instrument realism based on up-to-date survey plans and known properties of the instruments. It is built on a new and updated suite of simulation tools that improves the ease of consistently simulating multiple observatories viewing the same sky. The approximately 400 TB of synthetic survey imaging and simulated universe catalogs are publicly available, and we preview some scientific uses of the simulations.

large-scale structure of Universe↗
DOE OSTI2025

Inclusive open charm photoproduction in ultraperipheral collisions at the LHC with in the generalized photon-nucleus fixed-order next-to-leading logarithm framework

We compute the inclusive 𝐷 0 production cross section in ultraperipheral Pb-Pb collisions at the LHC as a function of the 𝐷 0 transverse momentum and rapidity. These calculations are carried out within the new generalized photon-nucleus FONLL (G⁡𝛾⁢A−FONLL) framework, which can predict photonuclear cross sections for charm and beauty hadrons in electron-proton, electron-nucleus, and ultraperipheral heavy-ion collisions. The framework relies on fixed-order next-to-leading logarithm (FONLL) to model heavy-quark production in photonuclear collisions and employs a photon-flux reweighting procedure to describe the production cross sections in ultraperipheral heavy-ion collisions. The G⁡𝛾⁢A calculations are first validated against the photoproduction cross sections of 𝐷* in electron-proton collisions at HERA. The predictions for the 𝐷 0 production cross section in ultraperipheral Pb-Pb collisions at the LHC are then presented and compared to the first experimental results obtained by CMS at $\sqrt{s_{NN}}$ = 5.36 ⁢TeV. The predictions are benchmarked against different choices of nuclear parton distribution functions, fragmentation functions, and renormalization and factorization scales.

Parton distribution functions↗
DOE OSTI2024

Searching for cosmological stochastic backgrounds by notching out resolvable compact binary foregrounds with next-generation gravitational-wave detectors

Stochastic gravitational-wave backgrounds can be of either cosmological or astrophysical origin. The detection of an astrophysical stochastic gravitational-wave background with ground-based interferometers is expected in the near future. Perhaps even more excitingly, the detection of stochastic backgrounds of cosmological origin by future ground-based interferometers could reveal invaluable information about the early Universe. From this perspective, the astrophysical background is a foreground that can prevent the extraction of this information from the data. In this paper, we revisit a time-frequency domain notching procedure previously proposed to remove the astrophysical foreground in the context of next-generation ground-based detectors, but we consider the more realistic scenario where we remove individually detectable signals by taking into account the uncertainty in the estimation of their parameters. We find that time-frequency domain masks can still efficiently remove the astrophysical foreground and suppress it to about 5% of its original level. Further removal of the foreground formed by unresolvable events (in particular, unresolvable binary neutron stars), which is about 10 times larger than the residual foreground from realistic notching, would require detector sensitivity improvements. Therefore, the main limitation in the search for a cosmological background is the unresolvable foreground itself, and not the residual of the notching procedure.

72 PHYSICS OF ELEMENTARY PARTICLES AND FIELDS↗