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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 973 records · Page 54
All sourcesNASA NTRSDOE OSTI
DOE OSTI2025

Towards exact finite temperature electronic structure in solids and molecules (Final Technical Report)

This report describes the University of Iowa portion of a project that is now continuing at Michigan State University. We are developing novel methods, algorithms, and software to enable simulations of molecules and materials at high temperature. This is a key challenge in chemistry and materials science. By refining an approach called Density Matrix Quantum Monte Carlo (DMQMC), we developed faster and more accurate ways to conduct these simulations. These advances will help us understand how temperature affects the behavior of electrons, chemical bonds, and phase transitions in solids and molecules. These breakthroughs are especially important for applications where light and heat drive chemical reactions, superconductivity, and materials used in energy and sensing. In addition, this project involved the development of the open-source HANDE-QMC software package, supporting the broader community in benchmarking and developing finite-temperature electronic structure methods.

36 MATERIALS SCIENCE↗
DOE OSTI2025

Technical Report on Subsurface Monitoring of the Brady Hot Spring Geothermal Site, Nevada, based upon Full Waveform Inversion

Abilities to accurately characterize the subsurface in a geothermal setting is key to assess and support production. An important element of geothermal reservoir monitoring is also the ability to investigate fluid transport within fracture network. This report focuses on improving subsurface imaging and monitoring in geothermal settings using full waveform inversion based on the adjoint method and time-lapse imaging. To assess our method, we rely on a dense seismic dataset collected in 2016 at the Brady Hot Springs geothermal site in Nevada for the DOE-funded project Poroelastic Tomography by Adjoint Inverse Modeling of Data from Seismology, Geodesy, and Hydrology. This dataset captures subsurface changes across four stages of geothermal power plant operations, which involve varying rates of fluid injection and extraction. Two velocity models were previously derived from this dataset using different methods: one based on travel times and another on sweep interferometry. Our first step is to refine these models using adjoint tomography, which has been applied successfully at global and regional-scales but is less common at the reservoir-scale. Two approaches are then explored for time-lapse analysis: directly comparing refined tomographic models from different stages or backpropagating waveform differences relative to a baseline tomographic model. The main take away is that both approaches highlight similar reservoir behaviors, but the latter approach is more computationally effective in capturing small-scale changes in subsurface properties. For this work, we leverage the use of Salvus (www.mondaic.com), an end-to-end seismic imaging solution, relying on the spectral element method to compute forward and adjoint simulations, and developed by Mondaic Ltd. It includes integrated workflow management that handles waveform and metadata, launches simulations, computes waveform misfits and adjoint sources, and iterates for model updates by nonlinear optimization.

15 GEOTHERMAL ENERGY↗
DOE OSTI2025

Biological Design of Lemnaceae aquatic plants for biodiesel production (Final Technical Report)

Support from this award enabled us to expand critical genomic and epigenomic resources available for the study and engineering of duckweeds, and to complete design-build-test-learn cycles that culminated in the engineering of high oil duckweeds. We shared our findings with the public and scientific community in a series of peer-reviewed publications highlighted within. We successfully reengineered metabolism, dramatically increasing oil content by diverting a substantial portion of accumulated carbon from starch. This sets the stage for the use of fast growing aquatic duckweeds as robust, highly productive sources of biodiesel, with the capacity to outperform soybean oil crops.

09 BIOMASS FUELS↗
DOE OSTI2025

Multimodal Ligand Non-Innocence for Reduction Catalysis (Final Technical Report)

The goal of this project was to develop multimodal ligand non-innocence in late transition metal complexes of aminophenolate ligands and to apply this ligand-centered reactivity to small-molecule reduction reactions relevant to energy-conversion chemistry. Specific aims were, 1) Prepare new coordination complexes of aminophenolate ligands and characterize them using a battery of structural, spectroscopic, and computational methods. 2) Benchmark the thermodynamics and kinetics of e - , H + , H • , and H - transfer reactivity to establish the baseline reactivity of new metal complexes containing aminophenolate ligands. 3) Apply new aminophenolate complexes to catalytic reduction reactions.

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

WHOLESCALE - Water & Hole Observations Leverage Effective Stress Calculations And Lessen Expenses (Final Technical Report 2020 - 2024)

The WHOLESCALE acronym stands for Water & Hole Observations Leverage Effective Stress Calculations and Lessen Expenses. The goal of the WHOLESCALE project is to simulate the spatial distribution and temporal evolution of stress in the geothermal system at San Emidio in Nevada, United States. To reach this goal, the WHOLESCALE team has developed a methodology to incorporate and interpret data from four methods of measurement into a multi-physics model that couples thermal, hydrological, and mechanical (T H-M) processes. The WHOLESCALE team has applied this methodology at the San Emidio geothermal field, located ~100 km north of Reno, Nevada in the northwestern Basin and Range province. The WHOLESCALE team includes 30 individuals working at two universities, two national laboratories, and one industry partner. Two master-degree students and five post-doctoral researchers have gained professional experience and earned partial financial support via the WHOLESCALE project. The WHOLESCALE team has taken advantage of the perturbations created by changes in pumping operations during planned shutdowns in 2016, 2021, and 2022 to infer temporal changes in the state of stress in the geothermal system at San Emidio, Nevada, U.S. The WHOLESCALE results support the working hypothesis that increasing pore-fluid pressure reduces the effective normal stress acting across fault zones. During normal operations, pumping in deep production wells decreases fluid pressures and thus increases the effective normal stresses on faults, reducing microseismicity. During planned shutdowns, the cessation of production increases pore-fluid pressure and reduces effective normal stress. The WHOLESCALE products generated during the 4-year period between 2020 and 2024 include: three articles published in the open-access, peer-reviewed scientific literature, two master’s theses, 20 presentations or papers at scientific conferences, and 17 data sets available on public repositories. The WHOLESCALE project has been completed in two phases that included three performance periods separated by two Go/No-go Stage Gate Reviews. Tasks were classified by data type (i.e., Geologic Structure, Borehole, Geodesy, Hydrology, Seismology, and Modeling). The first phase of the project started July 31, 2020 and included ongoing project coordination (Task 1), a project kickoff (Task 2), analysis of existing data (Task 3), development of the initial stress model & deployment design (Task 4), and Go/No-go Decision Point #1 (Task 5). Phase II began with implementing the 2022 deployment (Task 6), followed by Go/No-go Decision Point #2 (Task 7) The remainder of Phase II consisted of analyzing data collected during deployment (Task 8), calibration of the stress model on all observations (Task 9), and the Final Review (August 23, 2024) & Reporting (Task 10).

15 GEOTHERMAL ENERGY↗
DOE OSTI2025

Glass Furnace Decarbonization Technology Stack (Final Technical Report)

This report summarizes the objectives, approach, and outcomes of the Glass Furnace Decarbonization Technology Stack project undertaken by Owens-Brockway Glass Container Incorporated under award number DE-CD0000093. The project aimed to implement a pioneering combination of furnace technologies at the Zanesville, OH manufacturing site to reduce carbon intensity (CI) by 20–40% compared to baseline operations. The proposed Furnace Technology Stack included a Gas/Oxy-fuel system, OPTIMELT™ Heat Recovery System, raw material pre-heating, electric boosting, and forehearth electrification—designed to demonstrate commercial feasibility and drive industry-wide decarbonization.

42 ENGINEERING↗
DOE OSTI2025

Establishing defect-property relationships for 2D-nanomaterials (Final technical report)

Studies of new families of two-dimensional nanomaterials (2DNMs) have established that they possess unique properties that diverge from those of their bulk counterparts. This project aimed to determine how tolerant 2DNMs are to extreme photon and particle fluxes and to identify the mechanisms governing their radiation response. Early work indicated that graphene is not as representative of other 2DNMs as previously assumed; however, the origin of this difference remained unclear. To address these knowledge gaps, this project investigated the physical processes occurring at multiple length scales in transition metal dichalcogenides (TMDs) and quantified their structural stability and property evolution under far-from-equilibrium conditions. In-situ and ex-situ ion and electron irradiations were performed to directly control and monitor defect formation in TMDs. Complementary density functional theory (DFT) and molecular dynamics (MD) simulations were employed to elucidate the mechanisms of defect generation and evolution. The outcomes of this work established mechanistic understanding of irradiation-induced defect formation in 2DNMs, quantified the radiation tolerance of TMDs, and built a fundamental knowledge base for correlating defect structures with material properties. Collectively, these results provide new insights into the stability of low-dimensional materials in extreme environments and enable the predictive design of radiation-tolerant 2DNMs.

2D materials↗
DOE OSTI2025

Using Ultrafast Entangled Photon Correlations to Measure the Temporal Evolution of Optically Excited Molecular Entanglement (Final Technical Report)

The goal of this project is to build an ultrafast entangled photon spectrometer and use it to measure theoretical predictions that photoexcited states are enhanced by spin-photon interactions. Entanglement of two states describes a specific type of quantum superposition in which measuring one state gives information about a second state. While entanglement is well explored for quantum information and computing systems, its effects on photoexcited states are less understood, especially in the ultrafast domains of molecular vibronic coupling. The grant designs a frequency and temporally resolved entangled photon spectrometer and uses it to test theoretical predictions like enhanced two photon absorption, non-reciprocal Fourier relations, and coupling of photons to spin systems. The end goal of the project is an understanding of how, when, and where entanglement is useful for spectroscopy.

47 OTHER INSTRUMENTATION↗
DOE OSTI2025

Nanoscale Free-Electron Lasing (Final Technical Report)

Optical control of electron dynamics and energy structure can be leveraged for tailoring classical and quantum light sources. Previous work was primarily limited to Transmission Electron Microscopes (TEMs). Our work under this program sought to enable full time and energy control of electrons in SEMs for exploring the physics of attosecond electron dynamics and light generation at the nanoscale. The motivation behind this work was to understand these fundamental processes important to free-electron lasing at the nanoscale using sub-relativistic electrons.

42 ENGINEERING↗
DOE OSTI2025

Searches for New Long-Lived Particles and Upgrade to the ATLAS Inner Detector (Final Technical Report)

The search for new fundamental particles is one of the defining goals of the Large Hadron Collider (LHC). The discovery of the Higgs Boson by the ATLAS and CMS collaborations provided the capstone of the Standard Model of particle physics, but outstanding questions remain. Why does the Higgs boson have a mass of 125 GeV when its natural mass would be many orders of magnitude larger? Is there a universal symmetry which unites all three forces described by the Standard Model? Can that symmetry be extended to include gravity? Is dark matter, evidenced by astronomical observations, made of a particle that interacts via Standard Model forces with the rest of matter? Together, these motivations provide compelling arguments that new physical processes await discovery. This project addressed some outstanding questions about the fundamental particles and their interactions with the ATLAS experiment at the Large Hadron Collider. In particular, the project improved the discovery potential for new, long- lived particles produced via electroweak processes in proton-proton collisions and set world-leading limits on their existence for certain values of their potential mass and lifetime. To achieve this, the project developed new data analysis methods, developed new triggers to select events with new long-lived particles during data-taking of the ATLAS experiment, and analyzed the largest proton–proton collision dataset ever produced. The project also supported significant development of the data acquisition software for the upgrade to the ATLAS inner detector, the Inner TracKer (ITk). The upgrade of the ATLAS inner detector is essential to the success of the entire Phase II physics program on ATLAS. Personnel supported by the project provided support for integration, assembly, and testing of the inner two layers of the ITk pixel system during its prototype and pre-production phase. Four PhD students and two post-doctoral scholars were supported by the grant and received invaluable scientific training as part of the research endeavor. The students and postdocs gained essential professional skills in the areas of advanced data analysis techniques, statistical analysis of data and simulation, programming in C++ and Python, hardware and instrumentation development, and presentation and collaboration skills. Additionally, approximately ten undergraduate students supported through other funding sources participated in research activities synergistic with the goals of this project, receiving essential mentorship from the personnel supported by this project.

72 PHYSICS OF ELEMENTARY PARTICLES AND FIELDS↗
DOE OSTI2025

Low Temperature Cyclic Deformation Behavior of Ultrafine-grained Pure Magnesium (Final Technical Report)

The primary goal of the project is to explore the fundamental deformation and fatigue failure mechanisms for magnesium with a hexagonal close packed (HCP) crystal structure. It is important to perform the project for several reasons. Firstly, magnesium is the lightest structural metal and its application in various structural components can reduce the final component weight.

36 MATERIALS SCIENCE↗
DOE OSTI2025

Tracking carbon dioxide in the Southern Ocean (Final Technical Report)

We investigated the discrepancy in observed and modeled Southern Ocean carbon dioxide (CO 2 ) absorption through the lens of the Energy Exascale Earth System Model (E3SM), leveraging recent and upcoming E3SM development advances to simulate Lagrangian Biogeochemical-Argo floats. E3SM output, together with observational data streams and output from the evolving CMIP6 archive, are being used to study the spatiotemporal bias in modeled Southern Ocean CO 2 flux.

54 ENVIRONMENTAL SCIENCES↗
DOE OSTI2025

Ionization of Free and Confined Atoms and Ions (Final Technical Report)

Over the almost 22-year duration of this theoretical research project, a great deal of progress has been made in the understanding of the ionization of free and confined atomic and molecular systems along with a recent particular emphasis upon studies of the ultrafast time-delay phenomenon in the photoemission process. Our methods have emphasized the role of many-body interactions and relativistic effects in the various processes we have studied. The advances that we have made over the course of this project have been in the areas nondipole effects in the photoionization process, inner-shell photoemission from negative atomic ions, excited state photoionization of neutral atoms and positive atomic ions, Cooper minima in quadrupole photoionization, relativistic interaction in the photoionization of atoms and negative atomic ions, photoionization of the fullerene molecule C 60 along with the photoionization of atomic and molecular systems confined in the C 60 molecule, confinement resonances in endohedral atom photoemission, interchannel coupling effects in photoionization, Wigner time delay in free and confined atoms and ions, angular effects in Wigner time delay in atomic photoionization, photoionization of superheavy atoms and the influence of core relaxation on the photoionization of atomic systems, among others. In the course of this project, we have had extensive collaboration with experimentalists where we have explained the physics of numerous measurements and pointed the way to new laboratory investigations with our calculations. We have also collaborated with a number of theorists as well. Thus, owing to these many collaborations with scientists not funded by DOE, we have leveraged the DOE support rather considerably. To illustrate the depth and breadth of the theoretical investigations, listed below are the 138 refereed and invited publications that cite DOE support. These publications detail the many contributions made over the period of this project.

74 ATOMIC AND MOLECULAR PHYSICS↗
DOE OSTI2025

Updates to USA Structures (Phase 3 Completion) 2024-2025 Technical Report

The USA Structures (USS) foundational data layer remains a critical national dataset for supporting damage assessment and disaster response across the United States. Maintaining its relevance requires regular updates to reflect changes in the built environment and to ensure the accuracy of key structural attributes.

42 ENGINEERING↗
DOE OSTI2025

Tunable Few-Layer van der Waals Crystals and Heterostructures as Emerging Energy and Quantum Materials (Final Technical Report)

2D and layered (van der Waals) semiconductors offer extraordinary opportunities for manipulating optically excited charge carriers, many-body excitations, and non-charge based quantum numbers. To date, research has focused on a limited group of materials, mostly transition metal dichalcogenides in the monolayer limit. Other van der Waals semiconductors, and especially few-layer to multilayer crystals and their heterostructures, carry large potential for the discovery of phenomena of interest for future energy and information technologies. But they remain largely unexplored, often due to a lack of access to high-quality materials and approaches for measuring their properties at the relevant scales. The goal of this project was to develop an EPSCoR-State/National Laboratory Partnership that addresses the challenges of preparing high-quality van der Waals semiconductors and of probing their structure, composition, and especially their optoelectronic and photonic properties, near the atomic scale using electron microscopy techniques. A central component of the project was the development of advanced methods for electron microscopy and electron-excited spectroscopy, taking advantage of unique samples as well as leading capabilities and expertise at the partner institutions. Efforts to advance leading-edge techniques was supported by ancillary developments, such as precision sample preparation for electron microscopy/spectroscopy, coordinated chemical imaging, and analytical electron microscopy. Experiments in materials synthesis and technique development were closely linked to theory and computation. The results obtained under this project yielded multifaceted benefits to the involved partners and their institutions, DOE-BES, the wider scientific community, and society at large, particularly in the State of Nebraska through dividends from knowledge and human capital generated under the project.

36 MATERIALS SCIENCE↗
DOE OSTI2025

Large-scale offshore wind farm effects on weather and climate in Puerto Rico (Final Technical Report)

Puerto Rico’s current electricity generation heavily relies on imported fossil fuels. This results in an average cost of electricity higher than the U.S. mainland average in all sectors (residential, commercial, and industrial), despite abundant local offshore wind resources, which have the potential to provide secure, low-cost energy generation and consequent economic prosperity. However, effects on atmospheric and oceanic circulation resulting from large-scale deployments of offshore wind farms have not been previously studied at tropical latitude. This project addressed this knowledge gap through a computational modeling effort designed to capture the coupled dynamics of the atmosphere and the ocean in presence of offshore wind farms. Results indicate that wind farm wakes can alter wind stress, generate Ekman-driven vertical transport, and potentially affect nutrient distribution. While full model coupling remains challenging, progress in parameterization and large-eddy simulations provides a foundation for future research. The project contributes to DOE’s Earth System modeling efforts and supports STEM workforce development.

17 WIND ENERGY↗
DOE OSTI2025

Leveraging High-throughput Computation and Machine Learning to Discover and Understand Low-Temperature Fast Oxygen Conductors (Final Technical Report)

The major goals of this work are twofold: (1) to enable transformative basic understanding of structure-property-performance relationships governing oxygen transport in oxygen-active materials and (2) facilitate the discovery and rational design of new oxygen-active materials which transport oxygen efficiently at low temperature. Transformative understanding and materials design will be accomplished by synergistically combining materials data mining, machine learning, high-throughput computation and targeted experiments.

36 MATERIALS SCIENCE↗