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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 541 records · Page 30
All sourcesNASA NTRSDOE OSTI
DOE OSTI2025

An international study on THM modelling of the full-scale heater experiment at Mont Terri laboratory

We present results from an international model comparison study of the Full-Scale Emplacement (FE) experiment in Opalinus Clay at the Mont Terri Laboratory, Switzerland. Based on a provided parameter set the teams decided which parameters they adopted for their models, whether they considered the excavation and the ventilation phase in addition to the heating phase and if they included technical features like the shotcrete or the EDZ. The teams were able to reproduce the measured parameters temperature, relative humidity and pore pressure. The modelled results for temperature agree very closely between the teams especially in the sensors in Opalinus Clay. All teams were able to reproduce the redistribution of water in the bentonite backfill due to heating. The evolution of the relative humidity showed similar trends with differences in the intensity of the dry out effect. To model the pore pressure evolution is more complex because it comprises the full interaction of the coupled THM processes. The spread between the pore pressure modelled by the teams was larger, with some teams overestimating the pressure increase due to heating and some teams overestimating the extent of drainage. The agreement of modelled results with measurements improves with larger distance to the heater. We conclude that the EDZ and the shotcrete potentially influence the behaviour of the rock causing higher differences closer to the heater. Further research is needed to better implement those influences into the models. Based on the calibrated models, the future evolution of temperature, relative humidity and pore pressure was predicted over the next 10 years following a change of the heat power applied in 2023 and 2024. Again, the predicted temperatures agree very closely between the teams. Most teams do not expect an increase in relative humidity during the next 10 years after the initial dry-out.

58 GEOSCIENCES↗
DOE OSTI2026

The high level trigger and express data production at STAR

To meet the demands of the Beam Energy Scan phase-II (BES-II) program, the STAR experiment at the Relativistic Heavy Ion Collider (RHIC) developed a dual real-time framework consisting of a High Level Trigger (HLT) and an Express Data Production system (xProduction). The HLT operates online within the Data Acquisition (DAQ) chain on a dedicated multi-core CPU cluster with the option to offload compute-intensive kernels to Xeon Phi coprocessors. It uses parallelized algorithms, such as the Cellular Automaton (CA) Track Finder, to perform rapid tracking, vertexing, and event filtering. This allows it to select events of interest in real time and provide immediate feedback on detector and beam conditions. In contrast, the xProduction workflow runs concurrently and independently of the DAQ loop. It applies near offline-quality calibration and reconstruction within hours of data collection. The xProduction input is the express data stream, whose content can be enriched by HLT trigger/priority selections under DAQ/HLT resource constraints, and it uses the STAR calibration/conditions framework, incorporating online calibration/QA information when available. This enables early preliminary physics analysis, including the reconstruction of rare signals, such as hyperons and hypernuclei. It also provides collaboration-wide access to analysis-ready datasets. Together, the HLT and xProduction systems form a complementary architecture: the HLT performs online event selection while the xProduction chain delivers high-quality results within a short amount of time. This integrated framework has enabled the prompt reconstruction of the $^5_Λ$ He hypernucleus with high statistical significance and the efficient processing of hundreds of millions of heavy-ion collision events. In conclusion, its demonstrated scalability and robustness establish a model for future high-luminosity experiments requiring both online event filtering and rapid access to analysis-quality data.

73 NUCLEAR PHYSICS AND RADIATION PHYSICS↗
DOE OSTI2025

Probing Hydrogen-Bond Anharmonicity in Cocrystals with Colossal Thermal Expansion

Organic cocrystals with sizable anisotropic thermal expansion (TE) are attractive building blocks for thermally responsive soft actuators. Such materials often display intermolecular H-bonding, whose thermal strength fluctuations are frequently overlooked if displacements and/or conformational changes are visible during TE. In this work, we employed variable-temperature single-crystal synchrotron diffraction to investigate the linear expansion coefficients of two organic cocrystals, 1 and 2, which exhibit colossal thermal expansivity exceeding 140 MK –1 . Despite such pronounced TE, solid-state 2 H and 13 C NMR experiments show no evidence of fast internal reorientations or large-amplitude molecular displacement during expansion. Although nondirectional π–π stacking dominates the colossal TE, our results indicate that hydrogen bonds play a non-negligible role in the anisotropic response. Molecular dynamics simulations reveal a temperature-dependent broadening of H-bond length distributions, which arises from the increased thermal sampling of an anharmonic potential energy surface. Our data support an expansion mechanism based on cooperativity in π-π interactions, accompanied by thermal softening and fluctuation-driven stretching of directional hydrogen bonds in these molecular solids. This mechanism underscores the significance of directional interactions in organic cocrystals, which is a key factor in the design of organic thermoresponsive crystalline materials.

Hernández-Morales, Ernesto A. [Univ. Nacional Auto↗
DOE OSTI2025

Perspective on Many-Body Methods for Molecular Polaritonic Systems

Recent advances in strong light–matter interactions have revealed a wealth of new physical phenomena in molecules embedded in optical cavities, including modified chemical reactivity, altered excitation spectra, and novel quantum correlations. To describe these effects from first-principles, the field of ab initio quantum electrodynamics (QED) has emerged as a compelling extension of quantum chemistry that treats electronic and photonic degrees of freedom on equal footing. In this Perspective, we review the growing landscape of many-body QED methods, including Hartree–Fock, density functional theory (QEDFT), time-dependent DFT (QED-TDDFT), configuration interaction (QED-CI), complete active space (QED-CASSCF), coupled cluster (QED-CC), quantum Monte Carlo (QED-QMC), and density matrix renormalization group (QED-DMRG), highlighting recent developments and implementations. We further explore real-time methods, gradient and Hessian formalisms, and the integration of nonadiabatic nuclear dynamics. Applications range from benchmark simulations of polaritonic chemistry to quantum simulations on emerging quantum hardware. We conclude by outlining future directions for theory development and interdisciplinary efforts at the interface of quantum chemistry, condensed matter, and quantum optics.

36 MATERIALS SCIENCE↗
DOE OSTI2025

Modeling Strong Light-Matter Coupling in Correlated Systems: State-Averaged Cavity Quantum Electrodynamics Complete Active Space Self-Consistent Field Theory

The description of strongly correlated systems interacting with quantized cavity modes poses significant theoretical challenges due to the combinatorial scaling of electronic and photonic degrees of freedom. Recent advances addressing this complexity include cavity quantum electrodynamics (QED) generalizations of complete active space configuration interaction and density matrix renormalization group methods. In this work, we introduce a QED extension of state-averaged complete active space self-consistent field theory, which incorporates cavity-induced correlations through a second-order orbital optimization framework with robust convergence properties. The method is implemented using both photon number state and coherent state representations, with the latter showing robust origin invariance in the energies regardless of the completeness of the photonic Fock space. The implementation enables symmetry-free orbital relaxations to account for photon-mediated symmetry breaking in polaritonic systems. Numerical validation on lithium hydride, hydroxide anion, and magnesium hydride cation demonstrates that this method achieves significantly improved accuracy in modeling ground-state and polariton potential energy surfaces compared to QED-CASCI in a fixed orbital basis. In these studies, we reach sub-kcal/mol accuracy in potential energy surface in much smaller active spaces than are required for QED-CASCI. This advancement provides a more robust approach for studying cavity-altered chemical landscapes for ground and exited strongly coupled systems.

CASSCF↗
DOE OSTI2025

Intercalation-Engineered Out-of-Plane Polarized van der Waals Ferromagnetic Superlattice with Room-Temperature Néel-Type Skyrmions

Superlattices (SLs) based on two-dimensional (2D) van der Waals (vdW) materials, abbreviated as 2D-SLs, have garnered significant attention due to their customizable properties. 2D-SLs can be engineered by mechanical stacking or chemical intercalation to achieve diverse forms of symmetry breaking, resulting in exotic phenomena like the quantum anomalous Hall effect and topological magnetism. Hitherto, broken symmetries in 2D-SLs have been widely produced within lateral planes or three dimensions. However, symmetry breaking along the vertical direction, specifically as an out-of-plane one-dimensional (1D) polarized superlattice, has not yet been achieved. Here, in this paper, we report a so far unseen out-of-plane 1D polarized vdW ferromagnetic superlattice achieved through an approach of two-step intercalation and de-embedding of chromium (Cr)-based 2D vdW magnets. The off-centering polarization of both intrinsic and intercalated Cr atoms in this (1 × 1 × 2) superstructure breaks the mirror symmetry vertically, yielding a Dzyaloshinskii–Moriya interaction (DMI). This results in high-density Néel-type magnetic skyrmions over a broad temperature range. Notably, sub-100 nm Néel-type skyrmions at room temperature (RT) can be achieved by tuning the Cr intercalation ratio, marking the first binary compound RT Néel-type skyrmionic vdW magnet. Our work expands the 2D-SL family with a class of out-of-plane 1D polarized ferromagnetic superlattice with tunable topological magnetism.

1D polarized superlattice↗
DOE OSTI2025

Electrochemical CO 2 Capture by a Quinone-Based Covalent Organic Framework

Electrochemical CO 2 capture is an emerging technology that promises to be more energy-efficient than traditional thermal or pressure-swing processes. Herein, the first evidence of electrochemical capture of CO 2 using a covalent organic framework (COF) is presented. We hypothesized that the assembly of anthraquinone units into a well-defined porous framework electrode would lead to enhanced electrochemical CO 2 capture compared to previous approaches that grafted anthraquinones on carbon supports and suffered from low CO 2 capacities and stabilities. To test this, an anthraquinone-based COF is employed, and it is found that the quinones are electrochemically accessible for reversible CO 2 capture in an ionic liquid electrolyte. The system achieves a high electrochemical CO 2 uptake capacity >2.6 mmol g –1 COF, reaching half of the theoretical CO 2 capacity of the material and surpassing the capacities of anthraquinone-functionalized carbons. The stability and CO 2 uptake rate issues encountered with the ionic liquid system are also addressed by using aqueous electrolytes where we attained stable carbon capture for 500 cycles with a 99.6% Coulombic efficiency and an electrical energy consumption of 31 kJ mol CO 2 –1 . The use of covalent organic framework electrodes can become a general strategy for understanding and enhancing the electrochemical CO 2 capture.

carbon capture and storage↗
DOE OSTI2025

Reducing Long‐Standing Surface Ozone Overestimation in Earth System Modeling by High‐Resolution Simulation and Dry Deposition Improvement

The overestimation of surface ozone concentration in low‐resolution global atmospheric chemistry and climate models has been a long‐standing issue. We first update the ozone dry deposition scheme in both high‐ (0.25°) and low‐resolution (1°) Community Earth System Model (CESM) version 1.3 runs, by adding the effects of leaf area index and correcting the sunlit and shaded fractions of stomatal resistances. With this update, 5‐year‐long summer simulations (2015–2019) using the low‐resolution CESM still exhibit substantial ozone overestimation (by 6.0–16.2 ppbv) over the U.S., Europe, eastern China, and ozone pollution hotspots. The ozone dry deposition scheme is further improved by adjusting the leaf cuticle conductance, reducing the mean ozone bias by 19%, and increasing the model resolution further reduces the ozone overestimation by 43%. We elucidate the mechanism by which model grid spacing influences simulated ozone, revealing distinctive pathways in urban versus rural areas. In rural areas, grid spacing mainly affects daytime ozone levels, where additional NO x emissions from nearby urban areas result in an ozone boost and overestimation in low‐resolution simulations. In contrast, over urban areas, daytime ozone overestimation follows a similar mechanism due to the influence of volatile organic compounds from surrounding rural areas. However, nighttime ozone overestimation is closely linked to weakened NO titration owing to the redistribution of urban NO x to rural areas. Additionally, stratosphere‐troposphere exchange may also contribute to reducing ozone bias in high‐resolution simulations, warranting further investigation. This optimized high‐resolution CESM may enhance understanding of ozone formation mechanisms, sources, and changes in a warming climate.

54 ENVIRONMENTAL SCIENCES↗
DOE OSTI2025

Large asymmetric anomalous Nernst effect in the antiferromagnet SrIr 0.8 Sn 0.2 O 3

A large anomalous Nernst effect is essential for thermoelectric energy-harvesting in the transverse geometry without external magnetic field. It's often connected with anomalous Hall effect, especially when electronic Berry curvature is believed to be the driving force. This approach implicitly assumes the same symmetry for the Nernst and Hall coefficients, which is however not necessarily true. Here we report a large anomalous Nernst effect in antiferromagnetic SrIr 0.8 Sn 0.2 O 3 that defies the antisymmetric constraint on the anomalous Hall effect imposed by the Onsager reciprocal relation. The observed spontaneous Nernst thermopower quickly reaches the sub-μV/K level below the Néel transition around 250 K, which is comparable with many topological antiferromagnetic semimetals and far excels other magnetic oxides. Our analysis indicates that the coexistence of significant symmetric and antisymmetric contributions plays a key role, pointing to the importance of extracting both contributions and a new pathway to enhanced anomalous Nernst effect for transverse thermoelectrics.

Hall effect↗
DOE OSTI2025

A pronounced decline in northern vegetation resistance to flash droughts from 2001 to 2022

Climate change has led to the transition of droughts into rapid and intensified phenomena known as flash droughts, presenting considerable challenges for risk management, particularly concerning their impact on ecosystem productivity. Quantifying the ecosystem’s capacity to maintain productivity during flash droughts, referred to as ecosystem resistance, is crucial to assess drought impacts. However, it remains uncertain how the resistance of ecosystem productivity to flash drought changes over time. Here we show that vegetation resistance to flash droughts declines by up to 27% (±5%) over the Northern Hemisphere hotspots during 2001-2022, including eastern Asia, western North America, and northern Europe. The notable decline in vegetation resistance is mainly attributed to increased vapour pressure deficit and temperature, and enhanced vegetation structural sensitivity to water availability. Flash droughts pose higher ecological risks than slowly-developing droughts during the growing seasons, where ecosystem productivity experiences faster decline rates with a shorter response time. Our results underscore the limited ecosystem capacity to resist flash droughts under climate change.

54 ENVIRONMENTAL SCIENCES↗
DOE OSTI2025

Electron correlation and incipient flat bands in the Kagome superconductor CsCr 3 Sb 5

Correlated kagome materials exhibit a compelling interplay between lattice geometry, electron correlation, and topology. In particular, the flat bands near the Fermi level provide a fertile playground for novel many-body states. Here we investigate the electronic structure of CsCr 3 Sb 5 using high-resolution angle-resolved photoemission spectroscopy and ab-initio calculations. Our results suggest that Cr 3d electrons are intrinsically incoherent, showing strong electron correlation amplified by Hund’s coupling. Notably, we identify incipient flat bands close to the Fermi level, which are expected to significantly influence the electronic properties of the system. Across the density-wave-like transition at 55 K, we observe a drastic enhancement of the electron scattering rate, which aligns with the semiconducting-like property at high temperatures. These findings establish CsCr 3 Sb 5 as a strongly correlated Hund’s metal with incipient flat bands near the Fermi level, which provides an electronic basis for understanding its novel properties compared to the weakly correlated AV 3 Sb 5 .

75 CONDENSED MATTER PHYSICS, SUPERCONDUCTIVITY AND↗
DOE OSTI2025

Suppressing CO x in oxidative dehydrogenation of propane with dual-atom catalysts

Oxidative dehydrogenation of propane (ODHP) is a promising route for propylene production, but achieving high selectivity towards propylene while minimizing CO x byproducts remains a significant challenge for conventional metal oxide catalysts. Here we propose a solution to this challenge by employing atomically dispersed dual-atom catalysts (M 1 M' 1 -TiO 2 DACs). Ni 1 Fe 1 -TiO 2 DACs exhibit an ultralow CO x selectivity of 5.2% at a high propane conversion of 46.1% and 520 °C, with stable performance for over 1000 hours. Mechanistic investigations reveal that these catalysts operate via a cooperative Langmuir-Hinshelwood mechanism, distinct from the Mars-van Krevelen mechanism typical of metal oxides. This cooperative pathway facilitates efficient conversion of propane and oxygen into propylene at the dual-atom interface. The superior selectivity arises from facile olefin desorption from the dual-atom sites and suppressed formation of electrophilic oxygen species, which are preferentially adsorbed on Fe 1 sites rather than oxygen vacancies. This work highlights the potential of dual-atom catalysts for highly selective ODHP and provides insights into their unique catalytic mechanism.

02 PETROLEUM↗
DOE OSTI2025

Anisotropic phase stiffness in infinite-layer nickelates superconductors

In unconventional superconductors such as cuprates and iron pnictides and chalcogenides, phase stiffness—a measure of the energy cost associated with superconducting phase variations—governs the formation of superconductivity. Here we demonstrate a vector current technique enabling in-situ angle-resolved transport measurements to reveal anisotropic phase stiffness in infinite-layer nickelate superconductors. Pronounced anisotropy of in-plane resistance manifests itself in both normal and superconducting transition states, indicating crystal symmetry breaking. Remarkably, the electric conductivity of Nd 0.8 Sr 0.2 NiO 2 peaks at 125° between the direction of the current and crystal principal axis, but this angle evolves to 160° near zero-resistance temperature. Further measurements reveal that the phase stiffness maximizes along 160°, a direction distinct from the symmetry axis imposed by both electronic nematicity and the crystal lattice. Identical measurements conducted on a prototypical cuprate superconductor yield consistent results. By identifying the contrasting anisotropy between electron fluid and superfluid in both nickelates and cuprates, our findings provide clues for a unified framework for understanding unconventional superconductors.

Xu, Minyi [University of Electronic Science and Te↗
DOE OSTI2026

Unconventional magnon-mediated spin torque enabled by ferroelectric domain engineering in multiferroic BiFeO 3

Spin current provides an energy-efficient approach for manipulating magnetization, when its spin polarization aligns with the magnetization direction. However, conventional spin-source materials possess high crystalline symmetry, restricting spin polarization to be orthogonal to both spin and charge current directions. Here, we overcome this limitation by utilizing the concept of magnon-mediated spin-orbit torque through integration of the insulating multiferroic BiFeO 3 with a conventional spin-source material. We observe that spin polarization generated by conventional spin-source material can excite unconventional magnon polarization due to the interplay between cycloidal antiferromagnetic order and the ferroelectric domain structure in BiFeO 3 . This produces an unconventional magnon torque that allows deterministic, field‑free switching of in‑plane magnetization collinear with the current direction, unattainable with conventional spin-source materials. Our results establish multiferroic-based heterostructure as a symmetry‑engineered magnon spin source, paving the way for low-power spintronic devices.

Liang, Yuhan [Tsinghua Univ., Beijing (China); Cor↗
DOE OSTI2025

Unveiling nano-scale crystal deformation using coherent X-ray dynamical diffraction

Visualization of internal deformation fields in crystalline materials helps bridge the gap between theoretical models and practical applications. Applying Bragg coherent diffraction imaging under X-ray dynamical diffraction conditions provides a promising approach to the longstanding challenge of investigating the deformation fields in micron-sized crystals. Here, we present an automatic differentiation-based reconstruction method that integrates dynamical scattering theory to accurately reconstruct deformation fields in large crystals. Using this forward model, our simulated and experimental results demonstrate that three-dimensional local strain information inside a large crystal can be accurately reconstructed under coherent X-ray dynamical diffraction conditions with Bragg coherent X-ray diffraction imaging. These findings open an avenue for extending the investigation of local deformation fields to microscale crystals while maintaining nanoscale resolution, leveraging the enhanced coherence and brightness of advanced X-ray sources.

75 CONDENSED MATTER PHYSICS, SUPERCONDUCTIVITY AND↗
DOE OSTI2025

Isotope-dependent Tafel analysis probes proton transfer kinetics during electrocatalytic water splitting

Proton transfer plays an important role in both hydrogen and oxygen evolution reactions during electrocatalytic water splitting to produce green hydrogen. However, directly adapting the conventional proton/deuterium kinetic isotope effect to study proton transfer in heterogeneous electrocatalytic processes is challenging. Here we propose using the shift in the Tafel slope between protic and deuteric electrolytes, or the Tafel slope isotope effect, as an effective probe of proton transfer characteristics. Comparison of the Tafel slope isotope effect for diverse hydrogen and oxygen evolution reaction electrocatalysts in different pH environments reveals that proton transfer is both pH and structure dependent. Using ruthenium oxide as an example, we show that local structure modification can change the rate-determining step from an electrochemical, concerted proton–electron transfer step to a chemical step and improve the oxygen evolution activity in acid. The isotope-dependent Tafel analysis will facilitate a better understanding of the proton transfer behaviours during electrocatalytic processes and provide guidance for designing efficient electrocatalysts.

Chemistry↗
DOE OSTI2025

Large moiré superstructure of stacked incommensurate charge density waves

This article reports how two different charge density waves with slightly different wavevectors can exist in the same crystal and create moiré superstructure. Advances in heterostructure fabrication have opened new frontiers in moiré physics. Here we extend moiré engineering from artificially assembled thin flakes with mismatched lattice parameters to materials that host incommensurate orders, presenting a long-period moiré superlattice in a layered charge-density-wave compound, EuTe 4 . Using high-momentum-resolution X-ray diffraction, we found two coexisting incommensurate charge density waves with slightly mismatched in-plane wavevectors. The interaction between these two charge density waves leads to joint commensuration with the lattice and a moiré superstructure with a period of ~13.6 nm, offering key insights into the unique properties of EuTe4, such as the temperature-invariant incommensurate wavevectors and unconventional in-gap states. Owing to interlayer phase shifts, the moiré superstructure exhibits a clear thermal hysteresis, accounting for the large hysteresis in electrical resistivity and numerous metastable states. Our findings open new directions for moiré engineering based on incommensurate lattices and highlight the important role of interlayer ordering in stacked structures.

36 MATERIALS SCIENCE↗
DOE OSTI2025

Superconducting gap of H 3 S measured by tunnelling spectroscopy

Several hydrogen-rich superconductors have been found to show unprecedentedly high critical temperatures, stimulating investigations into the nature of the superconductivity in these materials. Although their macroscopic superconducting properties are established, microscopic insights into the pairing mechanism remains unclear. Here we characterize the superconducting gap structure in the high-temperature superconductor H 3 S and its deuterium counterpart D 3 S by performing tunnelling spectroscopy measurements. The tunnelling spectra reveal that H 3 S and D 3 S both have a fully gapped structure, which could be well described by a single s-wave Dynes model, with gap values 2Δ of approximately 60 meV and 44 meV, respectively. Furthermore, we observed gap features of another likely H-depleted H x S superconducting phase in a poorly synthesized hydrogen sulfide sample. Our work offers direct experimental evidence for superconductivity in the hydrogen-rich superconductor H 3 S from a microscopic perspective. It validates the phonon-mediated mechanism of superconducting pairing and provides a foundation for further understanding the origins of high-temperature superconductivity in hydrogen-rich compounds.

36 MATERIALS SCIENCE↗