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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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12 records
All sourcesNASA NTRSDOE OSTI
DOE OSTI2024

Efficient continuous Energy-Multigroup hybrid depletion scheme using the Shift Monte Carlo code. Part I: Energy condensation sensitivity analysis

Monte Carlo (MC) codes coupled to depletion solvers are increasingly used to provide high fidelity fuel cycle modeling capabilities. Here, these coupled depletion-MC tools produce accurate results in general but can experience nonphysical spatial oscillations when time steps are large or when a system’s dominance ratio approaches unity. Two substepping techniques have been developed previously to remedy and dampen these spatial oscillations without needing to reduce step sizes. The first approach relied on higher-order techniques to account for spectral changes within steps (extrapolation and interpolation techniques). The second approach used the first order perturbation (FOP) theory to account for the change in the one-group spatial flux distribution within steps. This paper develops a hybrid depletion methodology which, in a way, combines how the flux is handled in both substepping techniques. Specifically, the multigroup (MG) MC Shift code is used to update the flux distribution within steps rather than a one-group FOP solver. A fully reflected pincell is investigated, which is not spatially dependent in the MG representation. Thus, the analysis in this paper is an initial demonstration of hybrid depletion. An upcoming companion paper will focus on how the hybrid depletion dampens spatial oscillations. The hybrid depletion approach is verified to be consistent with previous constant extrapolation depletion (CED) methods. This paper finds that the hybrid CED exhibits some error in the eigenvalue and one group constants within macro steps. To address this discrepancy, a simple interpolation scheme (CELI) is investigated. This work found that CELI sufficiently addresses the discrepancy in spectrum for macro steps up to 100 days. Overall, this work demonstrates that the hybrid depletion method can significantly reduce the number of high fidelity MC executions in a MC-coupled depletion with an acceptable eigenvalue error.

29 ENERGY PLANNING, POLICY, AND ECONOMY↗
DOE OSTI2025

Status of GPU capabilities within the Shift Monte Carlo radiation transport code

Shift is a general-purpose Monte Carlo (MC) radiation transport code for fission, fusion, and national security applications. Shift has been adapted to efficiently run on GPUs in order to leverage leadership-class supercomputers. This work presents Shift’s current GPU capabilities. These include core radiation transport capabilities for eigenvalue and fixed-source simulations, and support for non-uniform domain decomposition, Doppler broadening, free-gas elastic scattering, general-purpose geometry, hybrid MC/deterministic transport, and depletion. Transport results demonstrate a 2–5× GPU-to-CPU speedup on a per-node basis for an eigenvalue problem on the Frontier supercomputer and a 28× speedup for a fixed-source problem on the Summit supercomputer.

Biondo, Elliott [ORNL] (ORCID:0000000290881360)↗
DOE OSTI2025

Quantitative multiplexed analysis of gene and protein expression patterns in Yarrowia lipolytica

In this report, we present coordinated observations of protein and mRNA transcript counts at the single-cell level in the oleaginous yeast model Yarrowia lipolytica. The transcription factor Xbp1p regulates entry into a quiescent state, representing a shift of resources to sequestration of nutrients rather than cell division. We observed the responses of wild-type and Δxbp1 cells to protein (by fluorescence) and transcript quantification and localization at both single-cell and population-averaged levels. Data were collected via single-molecule fluorescence in situ hybridization (smFISH) and qPCR under nitrogen depletion, a condition that drives lipid accumulation. These techniques reveal a complex and heterogeneous population of Xbp1p dynamics and downstream regulation. Our findings highlight the need for single-cell resolution analyses to describe cellular dynamics and regulatory processes.

Yarrowia lipolytica↗
DOE OSTI2024

The Role and Lifetime of Dissociative Heterogeneous Processes in Improving Simulated Ozone on Mars

Abstract Ozone simulated in Mars Global Climate Models (MGCMs) is used to assess the underlying chemistry occurring in the atmosphere. Currently, ozone total column abundance (TCA) is under‐predicted in MGCMs by up to 120%, implying missing or inaccurate chemistry in models. Heterogeneous reactions of hydroxyl radicals (HO X ) have been offered as an explanation for some of this bias, because they cause ozone to increase at locations where it's currently under‐predicted. We use four simulations to compare modeled ozone TCA with observations from the UVIS spectrometer aboard the ExoMars Trace Gas Orbiter to improve the representation of heterogeneous processes and their impact on ozone. We use a gas‐phase only run, a dissociative scheme, an adsorbed HO X retention scheme, and a hybrid scheme that combines the dissociative mechanism with the retention of HO X on water ice. We find retention of HO X is dependent on water ice sublimation, and ozone abundance increases when water ice persists for longer periods (1–20 sols). Over time, the loss of HO X causes a depletion in H 2 O 2 concentration (HO X reservoir), and thus allows ozone concentration to increase. When adsorbed HO X are desorbed and dissociate into other by‐products, HO X are not immediately available to destroy ozone. This results in larger ozone concentrations than if desorbed HO X are released directly back into their gaseous states. When using the hybrid scheme, ozone TCA is increased up to 50% where the ozone deficit is greatest, demonstrating the best agreement with observations, and implying that HO X radicals are both retained when adsorbed and dissociate.

Brown, M. A. J.↗
DOE OSTI2026

APS upgrade: Commissioning the world’s first light source based on swap-out injection

The Advanced Photon Source (APS) has recently completed a major upgrade, replacing its 25-year-old storage ring with a cutting-edge hybrid seven-bend achromat lattice enhanced by six additional reverse bends. The new design achieves a natural emittance of 42 pm-rad, enabling the production of X-rays up to 500 times brighter than those generated by the original APS. A key innovation of the upgrade is the implementation of a swap-out injection scheme, which replaces entire depleted bunches instead of performing traditional top-up injection. This approach enables on-axis injection to accommodate for the reduced dynamic aperture resulting from strong focusing. This paper outlines the commissioning process, shares initial operating experience with swap-out injection, and presents performance data for new systems such as the bunch-lengthening cavity.

Sajaev, Vadim [Argonne, PHY]↗
DOE OSTI2025

Hydrogen-Battery Hybrid Energy System on Repurposed Offshore Platforms for Efficient Clean-Energy Transition

Due to the rising global energy demand and enhanced awareness of the environmental impact of fossil fuels, the Gulf of Mexico, traditionally known for oil extraction, offers a distinct chance to repurpose the existing offshore infrastructure. With the depletion of oil reserves, it is feasible to adapt previously utilized floating platforms for extraction to generate renewable energy, specifically through wind-generated power and hydrogen production. This adaptation seeks to promote a transport system that is more ecologically friendly in the future. Offshore wind turbines serve as the main energy source, with help from battery storage and hydrogen production to enhance the overall system performance, hydrogen creation, fuel, and electricity delivery for sustainable energy production. The system is divided into two distinct cases, each evaluated for cost, performance, and feasibility, with a focus on minimizing both the Levelized Cost of Energy (LCOE) and the Levelized Cost of Hydrogen (LCOH). The first case examines the integration of offshore wind turbines with hydrogen production. Excess electricity generated by wind turbines is directed toward hydrogen production via electrolysis. The hydrogen produced can be used as fuel for vehicles or transported to the shore via pipelines. The second case investigates a technology that combines wind turbines with battery storage. The batteries possess an ability to supply electricity for a continuous duration of 4 hours maximum each day. The main objective is to reduce the LCOE by considering the battery's charging and discharging cycles, together with the uncertain attributes of wind power and battery deterioration. The produced energy can be distributed for onshore applications or utilized for the purpose of offsetting offshore loads such as subsea oil and gas production, transportation, etc. The offshore hydrogen-battery hybrid system is improved via three advanced algorithms, Particle Swarm Optimization (PSO), and Grey Wolf Optimizer (GWO). In Case 1, PSO improves hydrogen production by efficiently managing the electrolyzer’s power consumption, decreasing production costs significantly. Particle Swarm Optimization (PSO) is applied to improve the efficiency of the electrolyzer, reducing production costs and achieving an optimized CAPEX of $240.00 million (from an initial $300.00 million) and OPEX of $9.60 million per year. This system produces 4,720,000 kg of hydrogen annually, with a Levelized Cost of Hydrogen (LCOH) of $6.40/kg and an annual profit of $9.27 million. In Case 2, GWO effectively reduces the overall energy cost by improving the charge-discharge management of batteries, which extends battery life and optimizes their use. The second case focuses on integrating battery storage, optimized using the Grey Wolf Optimizer (GWO), which enhances battery charge-discharge cycles, extending battery life and lowering costs. This system achieves an optimized CAPEX of $204.80 million (from an initial $256.00 million) and OPEX of $9.29 million per year, producing 310883.39 MWh of electricity annually at a Levelized Cost of Energy (LCOE) of $86.13/MWh, with an annual profit of $6.25 million. The implementation of a comprehensive strategy results in a substantial reduction in costs, improved energy efficiency, and a dependable supply of both electric power and hydrogen, emphasizing the benefits of converting offshore oil platforms for clean energy transition. This study explores a clean strategy to enable cost-effective repurposing of offshore O&G platforms. Both cases highlight the economic and technical feasibility of transitioning offshore oil platforms to clean energy systems, demonstrating substantial cost reductions and reliable energy and hydrogen supplies for sustainable energy production.

32 ENERGY CONSERVATION, CONSUMPTION, AND UTILIZATI↗
DOE OSTI2025

Using High-Performance Cameras for Advanced Plasma Diagnostics

We will present insights, challenges, and recent progress on using a multi-megapixel deep-depletion CCD camera for quantitative X-ray spectra in a single-hit exposure mode in order to optimize X-ray diffraction experiments. We will also present some applications of Sandia’s in-house developed hybrid CMOS (hCMOS) sensors, which can record up to four full frames of optical or X-ray images in sequences with only a few nanoseconds interframe timing in a single line-of-sight.

Geissel, Matthias [Sandia National Laboratories (S↗
DOE OSTI2024

Synergetic Dual‐Additive Electrolyte Enables Highly Stable Performance in Sodium Metal Batteries

Sodium (Na)-metal batteries (SMBs) are considered one of the most promising candidates for the large-scale energy storage market owing to their high theoretical capacity (1,166 mAh g -1 ) and the abundance of Na raw material. However, the limited stability of electrolytes still hindered the application of SMBs. Herein, sulfolane (Sul) and vinylene carbonate (VC) are identified as effective dual additives that can largely stabilize propylene carbonate (PC)-based electrolytes, prevent dendrite growth, and extend the cycle life of SMBs. The cycling stability of the Na/NaNi 0.68 Mn 0.22 Co 0.1 O 2 (NaNMC) cell with this dual-additive electrolyte is remarkably enhanced, with a capacity retention of 94% and a Coulombic efficiency (CE) of 99.9% over 600 cycles at a 5 C (750 mA g -1 ) rate. The superior cycling performance of the cells can be attributed to the homogenous, dense, and thin hybrid solid electrolyte interphase consisting of F- and S-containing species on the surface of both the Na metal anode and the NaNMC cathode by adding dual additives. Such unique interphases can effectively facilitate Na-ion transport kinetics and avoid electrolyte depletion during repeated cycling at a very high rate of 5 C. This electrolyte design is believed to result in further improvements in the performance of SMBs.

25 ENERGY STORAGE↗
DOE OSTI2024

Characterization of Deformational Isomerization Potential and Interconversion Dynamics with Ultrafast X-ray Solution Scattering

Dimeric complexes composed of d 8 square planar metal centers and rigid bridging ligands provide model systems to understand the interplay between attractive dispersion forces and steric strain in order to assist the development of reliable methods to model metal dimer complexes more broadly. [Ir 2 (dimen) 4 ] 2+ (dimen = para-diisocyanomenthane) presents a unique case study for such phenomena, as distortions of the optimal structure of a ligand with limited conformational flexibility counteract the attractive dispersive forces from the metal and ligand to yield a complex with two ground state deformational isomers. Here, in this work, we use ultrafast X-ray solution scattering (XSS) and optical transient absorption spectroscopy (OTAS) to reveal the nature of the equilibrium distribution and the exchange rate between the deformational isomers. The two ground state isomers have spectrally distinct electronic excitations that enable the selective excitation of one isomer or the other using a femtosecond duration pulse of visible light. We then track the dynamics of the nonequilibrium depletion of the electronic ground state population—often termed the ground state hole—with ultrafast XSS and OTAS, revealing a restoration of the ground state equilibrium in 2.3 ps. This combined experimental and theoretical study provides a critical test of various density functional approximations in the description of bridged d 8 –d 8 metal complexes. The results show that density functional theory calculations can reproduce the primary experimental observations if dispersion interactions are added, and a hybrid functional, which includes exact exchange, is used.

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

Gate-tunable enhancement of supercurrent in hybrid planar Josephson junctions

Planar Josephson junctions (JJs) have emerged as a promising platform for the realization of topological superconductivity and Majorana zero modes. To obtain robust quasi one-dimensional (1D) topological superconducting states using planar JJs, limiting the number of 1D Andreev bound states’ subbands that can be present, and increasing the size of the topological superconducting gap are two fundamental challenges. It has been suggested that both problems can be addressed by properly designing the interfaces between the JJ’s normal region and the superconducting leads. We fabricated Josephson junctions with periodic hole structures on the superconducting contact leads on InAs heterostructures with epitaxial superconducting Al. By depleting the chemical potential inside the holes region with a top gate, we observed an enhancement of the supercurrent across the junction. The theoretical analysis shows that the enhancement of the JJ’s critical current is achieved when the depletion of the holes is such to optimize the matching of quasiparticles’ wave function at the normal/superconductor interface. Furthermore, these results show how the combination of carefully designed patterns for the Al coverage, and external gates, can be successfully used to tune the density and wave functions’ profiles in the normal region of the JJ, and therefore open an avenue to tune some of the critical properties, such as number of subbands and size of the topological gap, that must be optimized to obtain robust quasi-1D superconducting states supporting Majorana bound states.

Bogoliubov-de Gennes equations↗
DOE OSTI2025

Advanced Microstructured BaTiO 3 -Embedded PVDF–HFP/PEO Film for Enhanced Triboelectric Interface in Self-Sufficient Energy Generation and Sensing

The global reliance on fossil fuels and natural gas has largely dominated the energy production field, but due to finite resource depletion and escalating greenhouse gas emissions, the immediate exploration of sustainable energy alternatives to mitigate climate change and ensure resource security has been a major concern. There has been extensive research into other more renewable methods of energy production, such as wind and hydropower. Of these current energy generation types, there are many areas of untapped potential from the mechanical movements generated ambiently not only in the large scale of power generation but also on a smaller scale. The piezoelectric and triboelectric effects are phenomena where these ambient mechanical movements can generate electrical energy. Developing a hybrid system that leverages both mechanical stress and surface charges presents an ideal opportunity to exploit these untapped energy sources. Producing a hybrid PVDF–HFP/PEO film with perovskite BaTiO 3 (BTO) enables ambient power harvesting from both mechanical movement and surface charge. The optimized cell produced a potential of up to 15 V and a current of 200 nA with a 68 kΩ resistor, a substantial increase from a base system with an average of 2.1 V and 40 nA. These hybrid TENGs offer significant potential for energy harvesting in small-scale applications, such as health monitoring devices and indicators in electric circuits.

Ybarra, Rigobert [University of Texas Rio Grande V↗
DOE OSTI2024

Dynamical Correlations and Order in Magic-Angle Twisted Bilayer Graphene

The interplay of dynamical correlations and electronic ordering is pivotal in shaping phase diagrams of correlated quantum materials. In magic-angle twisted bilayer graphene, transport, thermodynamic, and spectroscopic experiments pinpoint a competition between distinct low-energy states with and without electronic order, as well as between localized and delocalized charge carriers. In this study, we utilize dynamical mean-field theory on the topological heavy fermion model of twisted bilayer graphene to investigate the emergence of electronic correlations and long-range order in the absence of strain. We contrast moment formation, Kondo screening, and ordering on a temperature basis and explain the nature of emergent correlated states based on three central phenomena: (i) the formation of local spin and valley isospin moments around 100 K, (ii) the ordering of the local isospin moments around 10 K preempting Kondo screening, and (iii) a cascadic redistribution of charge between localized and delocalized electronic states upon doping. At integer fillings, we find that low-energy spectral weight is depleted in the symmetric phase, while we find insulating states with gaps enhanced by exchange coupling in the zero-strain ordered phases. Doping away from integer filling results in distinct metallic states: a “bad metal” above the ordering temperature, where scattering off the disordered local moments suppresses electronic coherence, and a “good metal” in the ordered states with coherence of quasiparticles facilitated by isospin order. This finding reveals coherence from order as the microscopic mechanism behind the Pomeranchuk effect observed experimentally by Rozen [] and by Saito []. Upon doping, there is a periodic charge reshuffling between localized and delocalized electronic orbitals leading to cascades of doping-induced Lifshitz transitions, local spectral weight redistributions, and periodic variations of the electronic compressibility ranging from nearly incompressible to negative. Our findings highlight the essential role of charge transfer, hybridization, and ordering in shaping the electronic excitations and thermodynamic properties in twisted bilayer graphene and provide a unified understanding of the most puzzling aspects of scanning tunneling spectroscopy, transport, and compressibility experiments. Published by the American Physical Society 2024

Physics↗