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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 703 records · Page 39
All sourcesNASA NTRSDOE OSTI
DOE OSTI2025

Structurally Driven Selective Adsorption of Hydrocarbons by Metal Substitution in Isostructural Rare-Earth Metal–Organic Frameworks

The design and realization of highly selective nanoporous materials are necessary to target critical separations across industries. By leveraging pore size, pore shape, and linker functionalization, the design of nanoporous solid adsorbents will enable the rapid production of energy efficient separation materials for high-value gas mixtures. This study uses a combination of modeling, synthesis, and gas adsorption testing to investigate a new class of small-pore isostructural rare-earth (RE) 2,5-dihydroxyterephthalic acid (DOBDC) metal–organic frameworks (MOFs) (RE: Pr-, Gd-, Er-, Yb; DOBDC = 2,5-dihydroxyterephthalic acid) and their adsorption selectivity for acetylene/ethylene mixtures. Density functional theory simulations identified that selective binding of acetylene over ethylene in the Gd-, Er-, and Yb-DOBDC MOFs was due to hydrogen-bonding between acetylene and the linker hydroxyl. Adsorption experiments validated the computational results by identifying mechanisms that control the acetylene/ethylene adsorption selectivity and high acetylene adsorption. Furthermore, dynamic column breakthrough experiments with the Gd-DOBDC MOF validated the simulations and indicated that ethylene can be separated from acetylene in a mixture containing 1 vol % acetylene and 39 vol % ethylene (balance argon). In conclusion, the results highlight the complexity of gas binding in functional porous materials and how combining modeling and experiment enables a fundamental understanding of gas–framework interactions that can be leveraged for the design of future separation materials.

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

Ab initio quantum many-body description of superconducting trends in the cuprates

Using a systematic ab initio quantum many-body approach that goes beyond low-energy models, we directly compute the superconducting pairing order and estimate the pairing gap of several doped cuprate materials and structures within a purely electronic picture. We find that we can correctly capture two well-known trends: the pressure effect, where the pairing order and gap increase with intra-layer pressure, and the layer effect, where the pairing order and gap vary with the number of copper-oxygen layers. From these calculations, we observe that the strength of superexchange and the covalency at optimal doping are the best descriptors for these trends. Our microscopic analysis further identifies that strong short-range spin fluctuations and multi-orbital charge fluctuations drive the development of the pairing order. Our work illustrates the possibility of a material-specific ab initio understanding of unconventional high-temperature superconducting materials.

75 CONDENSED MATTER PHYSICS, SUPERCONDUCTIVITY AND↗
DOE OSTI2025

An obscured quasar census with the 4MOST IR AGN survey: design, predicted properties, and scientific goals

ABSTRACT We present the 4MOST (4-metre Multi-Object Spectroscopic Telescope) infrared (IR) AGN survey, the first large-scale optical spectroscopic survey characterizing mid-infrared (MIR) selected obscured active galactic nuclei (AGNs). The survey targets $\approx 212\,000$ obscured IR AGN candidates over $\approx 10\,000 \rm \: deg^2$ down to a magnitude limit of $r_{\rm AB}=22.8 \, \rm mag$ and will be $\approx 100 \times$ larger than any existing obscured IR AGN spectroscopic sample. We select the targets using an MIR colour criterion applied to the unWISE catalogue from the WISE (Wide-field Infrared Survey Explorer) all-sky survey, and then apply a $r-W2\ge 5.9 \rm \: mag$ cut; we demonstrate that this selection will mostly identify sources obscured by $N_{\rm H}>10^{22} \rm \: cm^{-2}$. The survey complements the 4MOST X-ray survey, which will follow up $\sim 1\,\rm M$ eROSITA (extended ROentgen Survey with an Imaging Telescope Array)-selected (typically unobscured) AGN. We perform simulations to predict the quality of the spectra that we will obtain and validate our MIR–optical colour-selection method using X-ray spectral constraints and UV-to-far-IR spectral energy distribution (SED) modelling in four well-observed deep-sky fields. We find that: (1) $\approx 80-87{{\ \rm per\ cent}}$ of the WISE-selected targets are AGN down to $r_{\rm AB}=22.1-22.8 \: \rm mag$ of which $\approx 70{{\ \rm per\ cent}}$ are obscured by $N_{\rm H}>10^{22} \: \rm cm^{-2}$, and (2) $\approx 80{{\ \rm per\ cent}}$ of the 4MOST IR AGN sample will remain undetected by the deepest eROSITA observations due to extreme absorption. Our SED-fitting results show that the 4MOST IR AGN survey will primarily identify obscured AGN and quasars ($\approx 55{{\ \rm per\ cent}}$ of the sample is expected to have $L_{\rm AGN,IR}>10^{45} \rm \: erg \: s^{-1}$) residing in massive galaxies ($M_{\star }\approx 10^{10}-10^{12} \rm \: M_{\odot }$) at $z\approx 0.5-3.5$ with $\approx 33{{\ \rm per\ cent}}$ expected to be hosted by starburst galaxies.

Andonie, Carolina (ORCID:0000000255804298)↗
DOE OSTI2025

Modeling Small Modular Reactors in GCAM

This study uses the Global Change Analysis Model (GCAM) to examine the critical role and future of nuclear energy in the global energy system, with a focus on the United States. We also analyzed the U.S. government’s new strategic vision for the nuclear energy sector.

22 GENERAL STUDIES OF NUCLEAR REACTORS↗
DOE OSTI2025

Dynamics of electrified liquid surface during plasma-liquid interaction

The research goal of this Department of Energy (DOE) Office of Fusion Energy Science (OFES) project was to investigate the electrified liquid surface dynamics using a shallow water model. The project was an extension of the Princeton Collaborative Research Facility (PCRF) project to work with Dr. Mikhail Shneider at Princeton University.

70 PLASMA PHYSICS AND FUSION TECHNOLOGY↗
DOE OSTI2026

Demonstration of Grid Services Using Mixed Grid-Forming and Grid-Following Technologies at the Wheatridge Renewable Energy Facility (Final Technical Report)

This Final Technical Report summarizes the analytical, modeling, and engineering work performed to evaluate grid-forming (GFM) inverter capabilities within a large hybrid renewable energy facility. The project focused on assessing the ability of advanced inverter-based resources to provide essential reliability services through coordinated operation of grid-forming (GFM) and grid-following (GFL) technologies. During Budget Period 1, the project developed a comprehensive framework of GFM performance metrics, including angle support, voltage regulation, frequency response, damping behavior, and current-limiting performance. Extensive electromagnetic transient (EMT) studies and hardware-in-the-loop (HIL) testing were conducted to validate GFM behavior under a range of operating conditions, including weak-grid scenarios, voltage disturbances, and multi-resource interactions. The project also established validated modeling approaches, plant-level control integration strategies, commissioning frameworks, and high-speed measurement infrastructure to support future field demonstration. Although the project concluded prior to field demonstration, the results provide a utility-scale foundation for evaluating, modeling, and deploying grid-forming technologies. The methodologies and tools developed contribute to industry understanding of inverter-based resource behavior and support future power system reliability under increasing renewable penetration.

14 SOLAR ENERGY↗
DOE OSTI2026

Multi-Scale Modeling and Prototype Development for Electrochemical CO2 Reduction (CRADA Final Report)

In this CRADA project, Lawrence Livermore National Laboratory, Stanford University, SLAC National Laboratory, and TotalEnergies collaboratively executed a multidisciplinary investigation of electrochemical reduction of CO2 to produce sustainable fuels and chemicals. Overall, the project led to an increased understanding of the fundamental processes involved in CO2 electrolysis, from the atomistic scale to the full electrolyzer device scale, ultimately leading to design guidelines for CO2 electrolyzers that will help in their future commercialization. As the model systems, Ag- and Cu-based catalysts were investigated in various forms depending on the electrochemical platform that was utilized to study the activity, selectivity, and durability towards electrochemical CO2 reduction. By employing experimental, theoretical, and computational techniques, the project team experimentally validated multi-physics models, evaluated the experimental levers that lead to increased electrolyzer reaction selectivity and energy efficiency, and used computational optimization to design higher performance electrodes. The learnings of this project were extensively documented in publicly available peer-reviewed journal publications and conference presentations, which serve as a foundation for further work to build from.

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

A Convolution Neural Network for Voltage Event Classification at a Photovoltaic Inverter

This paper presents a convolutional neural network (CNN) developed to identify voltage events in photovoltaic (PV) inverters. The CNN is trained on synthetic data generated using the IEEE 13-bus distribution feeder model and evaluated on field measured data collected from Energy Northwest’s Horn Rapids Solar, Storage, and Training (HRSST) facility. The study focuses on two common voltage events: faults and voltage sags. The CNN is configured to analyze voltage and current waveforms from three-phase PV systems, demonstrating excellent accuracy during training. Field data from the HRSST facility is employed to assess its real-world performance, where the CNN achieves perfect identification of faults and voltage sags in a sample of nine events. This work highlights the potential of the proposed method to enhance PV protection schemes, providing a robust foundation for improved voltage event detection and grid reliability.

Cornachione, Matthew A.↗
DOE OSTI2025

Perturbative model for the saturation of energetic-particle-driven modes limited by self-generated zonal modes

We present a simplified energy-conserving approach to incorporate wave–wave nonlinear effects within the framework commonly used to describe wave–particle nonlinearities. In particular, the effects of zonal mode (ZM) generation on the determination of the saturation amplitude of energetic particle (EP)-driven Alfvénic instabilities is studied. The model assumes that the zonal perturbations grow at a rate twice that of the original (pump) wave, consistent with a beat-driven (or force-driven) generation mechanism. The evolution and saturation of the mode amplitude are investigated both analytically and numerically within our reduced model assumptions, in both the collisionless and scattering-dominated regimes. These studies underscore the crucial role of sources and sinks in capturing the impact and the role of beat-driven zonal perturbations on mode evolution. In the realistic case of saturation set by sources and sinks, we discuss the role of a finite amplitude ZM in reducing microturbulent particle scattering, thus limiting the energy source for the resonant mode. We then discuss comparisons between the model’s predictions and simulation results. The model reproduces key features observed in gyrokinetic simulations as the reduction in saturated mode amplitude and the onset of wave–wave nonlinear effects as functions of mode growth rate and amplitude. Thanks to its simplicity, it can be readily implemented into codes based on reduced models, thereby improving their predictive capability for strongly driven instabilities.

Alfvén eigenmodes↗
DOE OSTI2025

TPCpp-10M: Simulated proton-proton collisions in a time projection chamber for AI foundation models

Scientific foundation models hold great promise for advancing nuclear and particle physics by improving analysis precision and accelerating discovery. Yet, progress in this field is often limited by the lack of openly available large scale datasets, as well as standardized evaluation tasks and metrics. Furthermore, the specialized knowledge and software typically required to process particle physics data pose significant barriers to interdisciplinary collaboration with the broader machine learning community. This work introduces a large, openly accessible dataset of 10 million simulated proton-proton collisions, designed to support self-supervised training of foundation models. To facilitate ease of use, the dataset is provided in a common NumPy format. In addition, it includes 70,000 labeled examples spanning three well defined downstream tasks: track finding, particle identification, and noise tagging, to enable systematic evaluation of the foundation model's adaptability. The simulated data are generated using the Pythia Monte Carlo event generator at a center of mass energy of $\sqrt{s}$ = 200 GeV and processed with Geant4 to include realistic detector conditions and signal emulation in the sPHENIX Time Projection Chamber at the Relativistic Heavy Ion Collider, located at Brookhaven National Laboratory. This dataset resource establishes a common ground for interdisciplinary research, enabling machine learning scientists and physicists alike to explore scaling behaviors, assess transferability, and accelerate progress toward foundation models in nuclear and high energy physics. The complete simulation and reconstruction chain is reproducible with the sPHENIX software stack. All data and code locations are provided under Data Accessibility.

Data Analysis, Statistics and Probability (physics↗
DOE OSTI2025

Learning from Arctic Microgrids: Cost and Resiliency Projections for Renewable Energy Expansion with Hydrogen and Battery Storage

Electricity in rural Alaska is provided by more than 200 standalone microgrid systems powered predominantly by diesel generators. Incorporating renewable energy generation and storage to these systems can reduce their reliance on costly imported fuel and improve sustainability; however, uncertainty remains about optimal grid architectures to minimize cost, including how and when to incorporate long-duration energy storage. This study implements a novel, multi-pronged approach to assess the techno-economic feasibility of future energy pathways in the community of Kotzebue, which has already successfully deployed solar photovoltaics, wind turbines, and battery storage systems. Using real community load, resource, and generation data, we develop a series of comparison models using the HOMER Pro software tool to evaluate microgrid architectures to meet over 90% of the annual community electricity demand with renewable generation, considering both battery and hydrogen energy storage. We find that near-term planned capacity expansions in the community could enable over 50% renewable generation and reduce the total cost of energy. Additional build-outs to reach 75% renewable generation are shown to be competitive with current costs, but further capacity expansion is not currently economical. We additionally include a cost sensitivity analysis and a storage capacity sizing assessment that suggest hydrogen storage may be economically viable if battery costs increase, but large-scale seasonal storage via hydrogen is currently unlikely to be cost-effective nor practical for the region considered. While these findings are based on data and community priorities in Kotzebue, we expect this approach to be relevant to many communities in the Arctic and Sub-Arctic regions working to improve energy reliability, sustainability, and security.

25 ENERGY STORAGE↗
DOE OSTI2025

Delocalized Excitation Transfer in Open Quantum Systems with Long-Range Interactions

The interplay between coherence and system-environment interactions is at the basis of a wide range of phenomena, from quantum information processing to charge and energy transfer in molecular systems, biomolecules, and photochemical materials. In this work, we use a Frenkel exciton model with long-range interacting qubits coupled to a damped collective bosonic mode to investigate vibrationally assisted transfer processes in donor-acceptor systems featuring internal substructures analogous to light-harvesting complexes. We find that certain delocalized excitonic states maximize the transfer rate and that the entanglement is preserved during the dissipative transfer over a wide range of parameters. We investigate the reduction in transfer caused by static disorder, white noise, and finite temperature and study how transfer efficiency scales as a function of the number of dimerized monomers and the component number of each monomer, finding which excitonic states lead to optimal transfer. Finally, we provide a realistic experimental setting to realize this model in analog trapped-ion quantum simulators. Analog quantum simulation of systems comprising many and increasingly complex monomers could offer valuable insights into the design of light-harvesting materials, particularly in the nonperturbative intermediate parameter regime examined in this study, where classical simulation methods are resource intensive.

71 CLASSICAL AND QUANTUM MECHANICS, GENERAL PHYSIC↗
DOE OSTI2025

Features of mid- and high-latitude low-level clouds and their relation to strong aerosol effects in the Energy Exascale Earth System Model version 2 (E3SMv2)

The E3SMv2 model, like various other global models that include representations of aerosol–cloud interactions, uses an empirically chosen lower bound on the simulated in-cloud cloud droplet number concentration (CDNC) to help constrain the effective radiative forcing of anthropogenic aerosols, ERFaer. This study identifies where ultra-low CDNCs (i.e., concentrations lower than 10 cm−3) occur in the stratiform and shallow convective clouds simulated by E3SMv2 and which of the occurrences have the strongest impact on ERF aer . Process-level analyses are presented to reveal characteristics of the cloud droplet formation and removal processes associated with impactful ultra-low CDNCs. Simulations performed with present-day emissions show that ultra-low CDNCs are most frequently found over the mid- and high-latitude oceans in both hemispheres, while the occurrences are also frequent in polluted continental regions despite the high aerosol concentrations. Ultra-low CDNCs with the largest impacts on the simulated regional and global mean ERF aer are found in the lower troposphere in the Northern Hemisphere middle and high latitudes. These cases are typically associated with large cloud fractions, strong water vapor condensation, weak turbulence, and lack of cloud droplet nucleation from aerosol activation. Under such atmospheric conditions, boosting aerosol activation and enhancing turbulent mixing of cloud droplet number can increase the simulated CDNCs, although the magnitude of the global mean ERF aer increases undesirably. The reason for this model behavior is discussed. Overall, our study suggests that mid- and high-latitude low-level stratus occurring under weak turbulence is a cloud regime worth further investigating for the purpose of identifying and addressing the root causes of ultra-low CDNCs and strong ERF aer in E3SM.

Aerosol-Cloud Interaction↗
DOE OSTI2026

230 Th/ 234 U Model Age of International Atomic Energy Agency Sample 27107-14-04 Measured at Los Alamos National Laboratory

This report details the uranium age-dating of International Atomic Energy Agency (IAEA) bulk environmental cotton swipe sample 27107-14-04 at Los Alamos National Laboratory (LANL). The 230 Th/ 234 U radiochronometer was used to determine sample model age requiring the following analyses: U assay, U isotope composition, Th assay and Th isotope composition. Sample 27107-14-04 was received at LANL on November 3, 2025, along with cotton swipe blank 30124-24-20.

38 RADIATION CHEMISTRY, RADIOCHEMISTRY, AND NUCLEA↗
DOE OSTI2025

Characterization and Quantification of Radiation-Induced Clusters/Precipitates in RPV Steels Using STEM-EDS and Machine Learning

Over the operational lifespan of a nuclear reactor, reactor pressure vessel (RPV) steels are subjected to significant neutron irradiation, resulting in complex microstructural changes and the consequent degradation of mechanical properties. Various physically motivated correlation models have been developed to predict neutron irradiation-induced embrittlement of RPVs under different irradiation conditions. However, the efficient and accurate characterizations and quantification of radiation-induced clusters in RPVs are still challenging, which will affect the precision of the predictive models for embrittlement of RPV components. In the DOE Visiting Faculty Program (VFP) research work at Oak Ridge National Lab (ORNL), I integrate machine learning to aid Scanning Transmission Electron Microscopy – Energy Dispersive X-ray Spectroscopy (STEM-EDS) analyses, which improve the characterization and quantification of radiation-induced clusters in RPV steels, thereby enabling more accurate predictions of material behavior under irradiation. The surveillance base- and welded- RPV steels were annealed at various temperatures of 340 °C, 450 °C and 500 °C for up to 168 hours, respectively. Afterwards, I have characterized radiation-induced clusters using advanced STEM-EDS techniques and subsequently applying machine learning algorithms to analyze and refine STEM-EDS datasets, enhancing the quantification of clusters compositions and distributions. In the end, an efficient workflow for integrating STEM-EDS data analysis with machine learning to address challenges including noise reduction has been developed. The completion of this VFP work will support bridge critical gaps in the accurate quantification of radiation-induced clusters in RPV steels using STEM-EDS and support the development of more precise models for predicting RPV embrittlement in the Light Water Reactor Sustainability program supported by Department of Energy and enhancing the collaboration between ORNL and Alred University. The outcome of the VFP project will leverage a few research papers submission to peer-reviewed journals in the relevant scientific field and a few oral presentations at national and international conferences.

22 GENERAL STUDIES OF NUCLEAR REACTORS↗
DOE OSTI2025

Light and Strange Vector Resonances from Lattice QCD at Physical Quark Masses

We present the first ab initio calculation at physical quark masses of scattering amplitudes describing the lightest pseudoscalar mesons interacting via the strong force in the vector channel. Using lattice quantum chromodynamics, we postdict the defining parameters for two short-lived resonances, the ρ(770) and K*(892) which manifest as complex energy poles in ππ and Kπ scattering amplitudes, respectively. The calculation proceeds by first computing the finite-volume energy spectrum of the two-hadron systems and then determining the amplitudes from the energies using the Lüscher formalism. The error budget includes a data-driven systematic error, obtained by scanning possible fit ranges and fit models to extract the spectrum from Euclidean correlators, as well as the scattering amplitudes from the latter. The final results, obtained by analytically continuing multiple parametrizations into the complex energy plane, are M ρ = 796(5)(50)MeV, Γ ρ = 192(10)(31) MeV, M K* = 893(2)(54) MeV, and Γ K = 51(2)(11) MeV, where the subscript indicates the resonance and M and Γ stand for the mass and width, respectively, and where the first bracket indicates the statistical and the second bracket the systematic uncertainty.

72 PHYSICS OF ELEMENTARY PARTICLES AND FIELDS↗
DOE OSTI2026

Cosmological constraints from the DESI DR1 joint power spectrum and bispectrum analysis

We derive cosmological parameter constraints from the Dark Energy Spectroscopic Instrument (DESI) Data Release 1 (DR1) galaxy clustering data, based on a joint full-shape analysis of the power spectrum multipoles and the bispectrum monopole using the ShapeFit framework. This is the follow-up of our previous work, in which we obtained for the first time constraints on the ShapeFit parameters using the bispectrum of DESI DR1. Here we present the first ShapeFit cosmological inference results using the bispectrum of DESI DR1. We recover values for the matter density parameter and Hubble constant of respectively $Ω_m=0.310\pm0.012$ and $H_0=[68.92\pm0.97]\,\mathrm{km\, s^{-1} Mpc^{-1}}$, consistent with previous results from the full DESI DR1 dataset that did not use the bispectrum signal. The inclusion of the bispectrum significantly tightens the constraints on the amplitude of fluctuations, reducing the error-bars in $\ln(A_s\times10^{10})$ by approximately 20%, compared to using the power spectrum alone. We also explore extended cosmological models by performing fits for the evolving dark energy equation of state $w_0w_a$, and the sum of neutrino masses $\sum m_ν$. In these cases, we obtain constraints slightly larger than the ones from previous works from the DESI collaboration, due to not combining the full-shape results with other probes in all tracers. We find no strong evidence of deviations from standard $Λ$CDM, with the dark energy equation-of-state remaining within 2$σ$ from a cosmological constant $Λ$, and the neutrino mass being consistent with the normal hierarchy, $\sum m_ν<0.1\,[eV]$ at 95% confidence limit. These constraints are broadly consistent with other DESI DR1 analyses, thus validating the robustness of the ShapeFit compression approach and the inclusion of the bispectrum for cosmological inference.

Novell-Masot, S. [ICC, Barcelona U.; Geneva U., De↗
DOE OSTI2026

Cosmological constraints from the DESI DR1 joint power spectrum and bispectrum analysis

We derive cosmological parameter constraints from the Dark Energy Spectroscopic Instrument (DESI) Data Release 1 (DR1) galaxy clustering data, based on a joint full-shape analysis of the power spectrum multipoles and the bispectrum monopole using the ShapeFit framework. This is the follow-up of our previous work, in which we obtained for the first time constraints on the ShapeFit parameters using the bispectrum of DESI DR1. Here we present the first ShapeFit cosmological inference results using the bispectrum of DESI DR1. We recover values for the matter density parameter and Hubble constant of respectively $Ω_m=0.310\pm0.012$ and $H_0=[68.92\pm0.97]\,\mathrm{km\, s^{-1} Mpc^{-1}}$, consistent with previous results from the full DESI DR1 dataset that did not use the bispectrum signal. The inclusion of the bispectrum significantly tightens the constraints on the amplitude of fluctuations, reducing the error-bars in $\ln(A_s\times10^{10})$ by approximately 20%, compared to using the power spectrum alone. We also explore extended cosmological models by performing fits for the evolving dark energy equation of state $w_0w_a$, and the sum of neutrino masses $\sum m_ν$. In these cases, we obtain constraints slightly larger than the ones from previous works from the DESI collaboration, due to not combining the full-shape results with other probes in all tracers. We find no strong evidence of deviations from standard $Λ$CDM, with the dark energy equation-of-state remaining within 2$σ$ from a cosmological constant $Λ$, and the neutrino mass being consistent with the normal hierarchy, $\sum m_ν<0.1\,[eV]$ at 95% confidence limit. These constraints are broadly consistent with other DESI DR1 analyses, thus validating the robustness of the ShapeFit compression approach and the inclusion of the bispectrum for cosmological inference.

Novell-Masot, S. [ICC, Barcelona U.; Geneva U., De↗