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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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632 records · Page 9
All sourcesNASA NTRSDOE OSTI
DOE OSTI2022

Quantum Circuits for the Preparation of Spin Eigenfunctions on Quantum Computers

The application of quantum algorithms to the study of many-particle quantum systems requires the ability to prepare wave functions that are relevant in the behavior of the system under study. Hamiltonian symmetries are important instruments used to classify relevant many-particle wave functions and to improve the efficiency of numerical simulations. In this work, quantum circuits for the exact and approximate preparation of total spin eigenfunctions on quantum computers are presented. Two different strategies are discussed and compared: exact recursive construction of total spin eigenfunctions based on the addition theorem of angular momentum, and heuristic approximation of total spin eigenfunctions based on the variational optimization of a suitable cost function. The construction of these quantum circuits is illustrated in detail, and the preparation of total spin eigenfunctions is demonstrated on IBM quantum devices, focusing on three- and five-spin systems on graphs with triangle connectivity.

97 MATHEMATICS AND COMPUTING↗
DOE OSTI2024

Utilities Perspective on Protection Challenges with High IBR Penetration

Utilities have seen rapid increase in Solar, Wind, and Battery Energy Storage Resources that interconnect to their electric system through Inverters. Inverter-Based Resources (IBRs) have fault current characteristics that are unlike the fault current response of traditional rotating-machine-based generators, which is well known and repeatable. IBR’s non-traditional fault current behavior is due to the IBR control scheme, which is configured to provide a clean AC output but also protect the inverter’s sensitive power electronics devices from damage, one source of which is overcurrent. This results in low fault current magnitude, low or no negative sequence current injection, the variability of sequence component currents, the variability of voltage with respect to current angles, and the lack of inertia. The control scheme also results in a fault current response that can vary between manufactures and between models of the same manufacturer. High penetration of IBRs can adversely affect the protection schemes applied in areas with high penetration of IBRs. With the proliferation of IBRs, utilities are finding out that conventional protection schemes are not adequately equipped to protect the electric systems. This is mainly because the existing protection elements and practices have been designed based on the fault current response of conventional rotating machines. In several cases, the available literature does not provide any clear solution for the issues when the protection scheme does not operate properly near IBRs. This presentation identifies various protection challenges due to IBRs that industry is facing, from the utility perspective. Instead of facing on one issue, we are looking broadly on all the challenges that system protection has experienced with high penetration of IBRs. Based on the IBR response from various utilities during real fault events and gathering perspective from different utility SMEs via questionnaire, the presentation summarizes on gathered data and internal experiences.

24 POWER TRANSMISSION AND DISTRIBUTION↗
DOE OSTI2026

Stoichiometry dependent properties of cerium hydride: An active learning developed interatomic potential study

Cerium hydride has a variety of interesting properties, including a known lattice contraction and densification with increasing hydrogen content. However, precise stoichiometric control is not experimentally straightforward and ab initio approaches are not computationally feasible for many properties such as melting and low temperature diffusion. Therefore, we develop a machine-learned interatomic potential for cerium hydride that is valid for H to Ce ratios from 2.0 to 3.0. A query-by-committee active learning approach is used to develop the training set. Leveraging classical molecular dynamics simulations, we assess a range of properties and provide fundamental mechanisms for the trends with stoichiometry. Finally, a majority of the properties follow the trend of lattice contraction, being governed by the stronger lattice binding induced by adding octahedral atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2026

Improved Protein Semi-Synthesis Enables Biophysical Studies of Thioamide Destabilization of β-Sheet Interactions

Abstract Thioamides are natural post-translational modifications of the peptide backbone and can be introduced synthetically to probe protein folding or functionalize peptides for translational applications. In this work, we demonstrate that thioamide-containing peptides with C-terminal thioesters can be efficiently generated using Knorr pyrazole activation and used in subsequent native chemical ligation reactions to generate thioamide-containing proteins. We compare this method to acyl azide activation and find that both routes provide similar yields. We also investigate ultrasound-mediated desulfurization of the ligation site cysteine for potential advantages over chemical radical initiators. Scaling up our syntheses allows us to study thioamide perturbations to the β-sheet region of the B1 domain of protein G (GB1) as well as β-strand interactions in amyloid fibrils of the Parkinson’s disease protein α-synuclein. In both contexts, we observe dramatic destabilization of the β-sheet networks, manifested in decreased GB1 thermal stability and altered folding and slowed aggregation of α-synuclein. These findings illustrate the impact that a single atom substitution can have on cooperative hydrogen-bonding networks and prompt future study of both systems.

Yanagawa, Evan S. K. [University of Pennsylvania ,↗
DOE OSTI2023

Spatiotemporal Studies of Soluble Inorganic Nanostructures with X‐rays and Neutrons

This Review addresses the use of X-ray and neutron scattering as well as X-ray absorption to describe how inorganic nanostructured materials assemble, evolve, and function in solution. We first provide an overview of techniques and instrumentation (both large user facilities and benchtop). We review recent studies of soluble inorganic nanostructure assembly, covering the disciplines of materials synthesis, processes in nature, nuclear materials, and the widely applicable fundamental processes of hydrophobic interactions and ion pairing. Reviewed studies cover size regimes and length scales ranging from sub-Ångström (coordination chemistry and ion pairing) to several nanometers (molecular clusters, i.e. polyoxometalates, polyoxocations, and metal-organic polyhedra), to the mesoscale (supramolecular assembly processes). Reviewed studies predominantly exploit 1) SAXS/WAXS/SANS (small- and wide-angle X-ray or neutron scattering), 2) PDF (pair-distribution function analysis of X-ray total scattering), and 3) XANES and EXAFS (X-ray absorption near-edge structure and extended X-ray absorption fine structure, respectively). While the scattering techniques provide structural information, X-ray absorption yields the oxidation state in addition to the local coordination. Our goal for this Review is to provide information and inspiration for the inorganic/materials science communities that may benefit from elucidating the role of solution speciation in natural and synthetic processes.

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗
DOE OSTI2026

Molecular dynamics based study on the effects of cation size on the local structure and diffusion in polymerized ionic liquids

We have used coarse-grained molecular dynamics simulations to understand the effect of cation size on ion diffusion in polymerized ionic liquids at temperatures well above the glass transition temperature of the polymers. We investigated dependencies of the diffusion constant on the cation radius and static dielectric constant and interpreted these results in terms of underlying structural changes, and decoupling phenomenon. We have found non-monotonic effects of the cation radius on the diffusion constant, with a maximum at an intermediate radius resulting from two different size dependent effects. Changes in the radial distribution functions characterizing spatial distribution of cations with respect to anions result in a monotonic increase in the coordination number. This yields an increase in the effective interaction energy as a function of cation radius, which can explain the decrease in the diffusion constant. This increase is counteracted at small cation radii by a corresponding increase in decoupling of cation and anion dynamics. In addition, the diffusion constant is found to increase on increasing the static dielectric constant for all radii of the cations. These results highlight the significant role of decoupling in designing polymerized ionic liquids with an enhanced diffusion constant of cations.

Gillespie, Colin [ORNL] (ORCID:0000000320287080)↗
DOE OSTI2026

The Reaction of Atomic Hydrogen with an Imine: Direct Kinetic Measurements and Computational Studies

Imines are of interest in the combustion modeling of nitrogen-based fuels such as ammonia, as intermediates in atmospheric oxidation of amines, and may offer a new class of environmentally benign substitutes for perhalogenated reagents. Elementary gas-phase rate constants for the consumption of H atoms by 1,1,1,3,3,3-hexafluoro-2-propanimine were measured over 294–736 K using the laser flash photolysis/atomic resonance fluorescence technique. The results are summarized as 3.0 × 10 –11 exp(−14.5 kJ mol –1 /RT) cm 3 molecule –1 s –1 with a confidence interval of ±13%. These are the first temperature-dependent kinetic experiments on an imine of the form R 2 C═NH and thereby provide the only validation of transition-state modeling for such systems. Several pathways are feasible; comparison of theory and experiment suggests the dominant channel is addition of H atoms to the nitrogen atom. On this basis, the observations are rationalized quantitatively. Computations also yield the thermochemistry of (CF 3 ) 2 CNH, with Δ f H 298 = −1232 kJ mol –1 .

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗
DOE OSTI2026

Coordinated Natural Gas and Electric Planning: Case Studies of Current Approaches and Practices

This paper examines how natural gas and electric utilities across eight U.S. states and two Canadian provinces are beginning to coordinate historically separate planning processes in response to growing system interdependencies, policy mandates, aging infrastructure, and changing customer energy choices. Electricity planning has long relied on robust integrated resource planning frameworks that weigh numerous objectives, risks, and costs. Natural gas planning, on the other hand, is typically less transparent and more narrowly focused on safety and system integrity. As economic, reliability, and policy drivers place new and shared demands on both systems, jurisdictions and utilities are experimenting with approaches such as coordinated forecasting, non pipeline alternatives, and combined planning pilots. A few have issued regulatory or statutory directives for greater data sharing and methodological alignment. Case studies from British Columbia, California, Colorado, Illinois, Massachusetts, Minnesota, New York, Québec, Rhode Island, and Washington illustrate a wide range of approaches to rethinking siloed planning. The paper identifies several common themes across the jurisdictions examined. It provides observations on the methods, processes, and organizational steps that may be needed in the future to address the challenges being faced by states and utilities. Lastly, it identifies some initial steps that states and utilities can consider if they would like to pursue more integrated, cost-effective, policy-aligned energy system planning.

03 NATURAL GAS↗
DOE OSTI2024

Case study of UAS ignition of prescribed fire in a mixedwood on the William B. Bankhead National Forest, Alabama

Abstract Background For at least four decades, practitioners have recognized advantages of aerial versus ground ignition for maximizing the effectiveness of prescribed fires. For example, larger areas can be ignited in less time, or ignition energy may be variously targeted over an area in accordance with the uneven distribution of fuels. The maturation of wireless communication, geopositioning systems, and unmanned aerial systems (UAS) has enhanced those advantages, and UAS approaches also provide further advantages relative to helicopter ignitions, such as reduced risk to human safety, lower operating costs, and higher operational flexibility. In a long running study at the Bankhead National Forest in northcentral Alabama, prescribed fire has been used for nearly 20 years. Most of the burns have been hand-ignited via drip torches, while some have been aerially ignited via helicopter. In March 2022, for the first time, a UAS was used to ignite prescribed fires across a landscape that included a long-term research stand. This field note relates comparisons of both fire behavior and fuel consumption metrics for the UAS-ignited burn versus previous burns on the same stand, and versus burns of other research stands in the same year. Results The UAS-ignited prescribed fire experienced burn effects similar to those from ground-ignited prescribed fires on the same stand in previous years, as well as those from ground-ignited prescribed fires on other stands in the same year. Conclusion This post hoc analysis suggests that UAS ignition approaches may be sufficient for achieving prescribed burn goals, thereby enabling practitioners to realize the advantages offered by that ignition mode.

Environmental Sciences & Ecology↗
DOE OSTI2025

Interleaved bond frustration in a triangular lattice antiferromagnet

Frustration of long-range order via lattice geometry amplifies fluctuations and generates ground states that are highly sensitive to perturbations. Traditionally, geometric frustration is used to engineer unconventional magnetic states; however, the charge degree of freedom and bond order can be similarly frustrated. Finding materials that host both frustrated magnetic and bond networks holds promise for engineering structural and magnetic states with the potential of coupling to one another via either magnetic or strain fields. Here we identify an unusual instance of this coexistence in the triangular lattice antiferromagnets LnCd 3 P 3 (Ln = lanthanides). These compounds feature two-dimensional planes of unique trigonal planar CdP 3 units with an underlying bond instability that is frustrated via emergent kagome ice correlations. This bond instability is interleaved in between layers of frustrated magnetic moments. Furthermore, our results establish LnCd 3 P 3 as a rare materials class in which frustrated magnetism is embedded within a dopable semiconductor with a frustrated bond order instability.

Gomez Alvarado, S. J. [University of California, S↗
DOE OSTI2026

Statistical Study of Energy Dissipation in Magnetic Structures During Turbulent Reconnection in the Earth's Magnetotail

Magnetic reconnection is a ubiquitous plasma phenomenon that plays a critical role in particle heating and energization. During reconnection, the topology of magnetic field rearranges, depositing energy into the surrounding plasma through bulk flow, thermal heating, or non-thermal particle acceleration. While the pathways of this transformation from magnetic energy into kinetic have been studied extensively in recent years through theoretical or case-by-case observations, comprehensive statistical studies remain limited. In this paper, we present a statistical investigation using data from the Magnetospheric Multiscale (MMS) mission, and detail the particle energization mechanisms in magnetic structures found near reconnecting regions in turbulent Earth's magnetotail. We find that electrons with motion perpendicular to the magnetic field dominate $\vec{j}$ ⋅ $\vec{E}$ dissipation. In contrast to the conventional picture of unidirectional energy transfer to particles by laminar two-dimensional (2D) reconnection, we find that energy exchange within magnetic structures during turbulent reconnection tends to be bidirectional with only a small positive bias from electromagnetic fields to particles. Specific electron energization mechanisms are quantified, including those due to parallel electric field, Fermi energization from curvature drift, betatron heating from magnetic field inhomogeneity, and polarization drift.

Wang, Rachel [Princeton University, NJ (United Sta↗
DOE OSTI2026

Study of wrap mode impact on Pseudomonas aeruginosa motion in the chemotactic field of fungi

An agent-based discrete computational model biologically calibrated to Pseudomonas aeruginosa migration is used to explore the impacts of bacterial reversals and wrap mode on the efficiency of motion in different environments, both with and without chemotaxis. It is first shown that wrap mode increases the exploration of continuous multimodal chemotactic profiles such as those produced by biologically relevant fungal networks. For cells undergoing a run-reverse pattern, it is shown that the bacteria are likely to remain at the first local chemoattractant maximal production site on a hypha they find. However, with wrap mode, the bacteria can more easily escape these local sites to further explore their neighboring environment along the fungi, suggesting that wrap mode may be beneficial for migration along the fungi in liquid. In a different set of simulations of bacterial motion close to an isolated chemotactic source, wrap mode is shown to increase the ability of a bacterium to reorient toward the source while reducing the overall motion required for similar chemotactic efficiency as a run-reverse strategy, suggesting a potential metabolic benefit. In contrast, model simulations show that wrap mode can increase the rate of dispersal of P. aeruginosa in a nonchemotactic environment.

Hansen, Austin [University of California, Riversid↗
DOE OSTI2026

A parametric study of slow dynamic nonlinear elasticity with comparisons to models

Several phenomenological models that aspire to quantitative description of anomalous nonlinear mesoscopic elasticity are reviewed and compared with laboratory measurements. This class of nonlinearity, best known perhaps for slow dynamics and aging, is seen widely in imperfectly consolidated granular solids but is not well understood. Typical slow dynamic tests show that a modest conditioning oscillatory "pump" strain depresses material stiffness, which then recovers like the logarithm of time after conditioning ceases. Several phenomenological models based on physical arguments have been proposed that predict the material stiffness response to arbitrary pump strain histories during conditioning and recovery. Approximate closed form and numerical solutions to the models are presented that predict the quantitative influence of three key pump parameters: the pump's strain amplitude, the pump's strain rate, and the pump’s duration. Laboratory measurements on Berea sandstone, concrete and a confined single aluminum bead find that slow dynamic responses are linear in pump strain and independent of pump frequency. Measurements also show that, after pump-off, stiffness recovers over times far longer than the pump duration. These observations and others are compared to model predictions. One of the considered models, based on a picture of fast brittle damage and slow healing, successfully matches all these behaviors.

36 MATERIALS SCIENCE↗
DOE OSTI2026

BISON analyses of TRISO fuel performance, its dependence on time-at-temperature, and possible implications for fuel design and qualification

The Advanced Gas Reactor Fuel Development and Qualification (AGR) program has established a substantial technical foundation to support private entry into the U.S. high-temperature gas-cooled reactor market. However, emerging tristructural isotropic (TRISO)-fueled reactor applications include small modular reactors and microreactors with longer fuel residence times, which may expose fuels to higher time-at-temperature (TAT) values than were explored by the AGR program. Increased TAT could affect diffusive and thermomechanical behaviors such as Pd penetration, fission gas release, creep, and fission product transport. In this work, we applied multiscale best-estimate BISON fuel performance modeling to assess these effects within a representative design space based on the AGR-5/6/7 experiment and analyzed trends in predicted particle and compact fuel performance metrics with possible implications for near-term fuel design and qualification. BISON unambiguously predicted that TRISO fuel performance is sensitive to TAT. Increasing TAT was not predicted to increase the magnitude of failure-inducing tangential stresses in particle coating layers. Predictions obtained using a mechanistic model for Pd penetration indicated that penetration depth does not depend strongly on TAT. While these observations suggest that AGR testing provides a conservative upper bound for the steady-state operation of TRISO particles at lower powers and higher residence times, BISON also predicted that the release of poorly retained Ag would increase with TAT. Because these analyses applied models to extrapolate beyond the available experimental data, the authors recommend performing targeted experiments to confirm these predictions. Nevertheless, these predictions may provide reactor developers with enough confidence to make near-term design decisions associated with the potential fuel performance trade-offs of increasing TAT.

11 - NUCLEAR FUEL CYCLE AND FUEL MATERIALS↗
DOE OSTI2026

Case Study of Integrating High-Temperature Heat Pump with LiBr-H2O Absorption Chiller for Data Center Liquid Cooling

Data centers (DCs) are physical infrastructures that support artificial intelligence workloads. The rapid growth of artificial intelligence is putting substantial pressure on the US power grid. Most of electricity consumed by IT equipment, accounting for 50%-60% of total DC power, ultimately becomes waste heat. This heat is dissipated by DC’s cooling facilities, accounting for an additional 30%-40% of total DC power. Recovering and repurposing this waste heat offers a significant opportunity to enhance energy efficiency and reduce operating costs of DCs. One potential pathway is converting heat to cold using thermal-driven absorption chillers, therefore, reducing the power consumption in DC cooling facilities. Existing studies mainly demonstrate the technical and economic feasibility of repurposing DC’s waste heat for cooling applications but provide limited technical details on how to integrate the thermal-driven absorption chillers with DC cooling systems. In addition, the low-grade waste heat available from DCs must be upgraded to higher temperatures suitable for absorption chillers. This paper presents a case study on integrating high-temperature heat pumps with a LiBr-H2O absorption chiller to use DC waste heat for cooling. A thermodynamic model of single-effect, LiBr-H2O absorption chiller and an empirical model of high-temperature heat pumps were built. The case study considers ASHRAE W17 liquid-cooled DC, with facility service water supplied at 17.0℃ and returned at 25.3℃. The thermal behaviors of absorption chiller components were predicted for the generation temperature ranging from 75.0℃ to 115.0℃. Based on the available waste heat in the integrated system, two waste heat recovery strategies were evaluated: a facility service water-based strategy and cooling water-based strategy. Results indicated that the cooling water-based strategy achieves higher Coefficient of Performance (COPs) than the facility service water-based strategy. The relatively low cooling COPs of single-effect LiBr-H2O absorption chillers could be offset by high heating COP of high temperature heat pumps. The maximum cooling COP of absorption chiller and the overall COP of integrated systems occur at lower generation temperatures, but these conditions also yield lower cooling capacities. In practice, system operation should balance the trade-off between the COP and cooling capacity

Wang, Pengtao [ORNL] (ORCID:0000000214713429)↗
DOE OSTI2025

A topological superconductor tuned by electronic correlations

A topological superconductor, characterized by either a chiral order parameter or a topological surface state in proximity to bulk superconductivity, is foundational to topological quantum computing. A key open challenge is whether electron-electron interactions can tune such topological superconducting phases. Here, we provide experimental signatures of a unique topological superconducting phase in competition with electronic correlations in 10-unit-cell thick FeTe x Se 1-x films grown on SrTiO 3 substrates. When the Te content x exceeds 0.7, we observe a topological transition marked by the emergence of a superconducting surface state. Near the FeTe limit, the system undergoes another transition where the surface state disappears, and superconductivity is suppressed. Theory suggests that electron-electron interactions in the odd-parity xy− band drives this second topological transition. The flattening and eventual decoherence of d xy -derived bands track the superconducting dome, linking correlation effects directly to superconducting coherent transport. Our work establishes many-body electronic correlations as a sensitive knob for tuning topology and superconductivity, offering a pathway to engineer new topological phases in correlated materials.

36 MATERIALS SCIENCE↗
DOE OSTI2025

Semiconducting Electrides Derived from Sodalite: A First-Principles Study

Electrides are ionic crystals, with electrons acting as anions occupying well-defined lattice sites. These exotic materials have attracted considerable attention in recent years for potential applications in catalysis, rechargeable batteries, and display technology. Among this class of materials, electride semiconductors can further expand the horizon of potential applications due to the presence of a band gap. However, there are only limited reports on semiconducting electrides, hindering the understanding of their physical and chemical properties. In recent work, we initiated an approach to derive potential electrides via selective removal of symmetric Wyckoff sites of anions from existing complex minerals. Herein, we present a follow-up effort to design semiconducting electrides from parental complex sodalites. Among four candidate compounds, we found that a cubic Ca 4 Al 6 O 12 structure with the I-43m space group symmetry exhibits perfect electron localization at the sodalite cages, with a narrow electronic band gap of 1.8 eV, making it suitable for use in photocatalysis. Analysis of the electronic structures reveals that a lower electronegativity of the surrounding cations drives greater electron localization and promotes the formation of an electride band near the Fermi level. Our work proposes an alternative approach for designing new semiconducting electrides under ambient conditions and offers guidelines for further experimental exploration.

36 MATERIALS SCIENCE↗