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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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All sourcesNASA NTRSDOE OSTI
DOE OSTI2025

Photophysical and Time‐resolved Infrared Properties of Long‐Lived Rhenium(I) 4,5‐Diazafluorene Tricarbonyl Chromophores

This report investigates the synthesis, structural characterization, fundamental molecular photophysics, electrochemistry, UV-Vis spectroelectrochemistry, and time-resolved infrared spectroscopic properties of eight [fac-Re(dafR)(CO) 3 L] 0/+ complexes, where R=ethyl [(dedaf); 1, 3, 5, 7] or H [(dafH); 2, 4, 6, 8] and L=Cl− (1, 2), imidazole [(Im); 3, 4], 4-ethylpyridine [(4-Etpy); 5, 6], or pyridine [(py); 7, 8]. Universally, 1–8 yield higher energy photoluminescence (PL) emission bands and higher PL quantum yields (up to 53 %) than the classic 2,2’-bipyridine (bpy) and 1,10-phenanthroline (phen) ligated Re(I) tricarbonyl complexes. The excited state lifetimes of 1–8 lie between those corresponding to the bpy and phen derivatives, ranging from 120 and 1300 ns at room temperature. Combinations of reductive UV-Vis spectroelectrochemistry, transient absorption spectroscopy, and time-resolved infrared spectroscopy consistently assigned the lowest excited states in 1–8 being of metal-to-ligand charge transfer (MLCT) character. These new ReI MLCT chromophores follow classic energy gap law behavior and possess the characteristics necessary for serving as valuable photosensitizers suitable to energize excited state electron and energy transfer photochemistry.

Charge transfer↗
DOE OSTI2022

Exceedance Probabilities and Recurrence Intervals for Extended Power Outages in the United States

This report provides estimates of recurrence intervals and conditional exceedance probabilities for major power outages by U.S. region between 2015 and 2021. Additionally, we provide estimates for grid management, particularly outages caused by California’s public safety power shutoffs (PSPS), and for natural outages caused by major hurricanes. Outage recurrence intervals are the average number of years between outage events, and conditional exceedance probabilities are the likelihoods that a customer who experiences a major power outage will experience an outage exceeding a given duration. Major outage events are those that affect 10,000 or more customers, as defined by the U.S. Department of Energy’s (DOE’s) Electric Emergency Incident and Disturbance Report, called OE-417 (DOE 2020). These results can be applied to determine the likelihood of experiencing long-duration outages, which can be integrated into cost-benefit analyses of resilience solutions and broader energy resilience studies.

Ericson, Sean [National Renewable Energy Laborator↗
DOE OSTI2026

Nitrene generation and transfer for unnatural biosynthesis in living cells

Abstract Synthetic biology has enabled the production of natural and unnatural products from inexpensive sustainable feedstocks. Yet, the scope of available products has been limited largely to compounds accessible from nature’s chemical reactions. Evolved enzymes can catalyse reactions of unnatural substrates or reactions not found in nature but often require the addition of synthetic reagents to purified enzymes or to resting cells containing those enzymes. Here we show that chemical reactions of metabolic intermediates produced intracellularly in living cells can include intermolecular nitrene transfers. The biosynthesis of N -acetoxyanilines, in combination with the generation and transfer of N -aryl nitrene intermediates from them catalysed by a cytochrome P450, generates amino alcohols, diamines, diarylamines and aminoalkyl arenes from simple carbon feedstocks. These products—common substructures of pharmaceuticals and agrochemicals—are challenging to synthesize by standard organic chemistry and were produced from inexpensive, renewable feedstocks. Evolution of the enzymes in this pathway showed that titres can be increased by engineering and that the products can be synthesized with high enantioselectivity.

Donnell, Isaac↗
DOE OSTI2026

Effects of Composition and Oxidation States on the Structures of Chromium-Containing Sodium Silicate Glasses: Molecular Dynamics Simulations using Machine Learning Interatomic Potentials

Chromium represents a significant challenge for the vitrification of high-level nuclear waste into silicate and borosilicate glasses due to its low solubility and variable oxidation states, which can limit the waste loading due to promotion of crystallization or phase separation during processing. In this study, we modeled chromium containing silicate glasses using molecular dynamics simulations with three machine learning interatomic potentials (MLIPs), MACE, CHGNet, and PFP were employed, to gain insights on glass composition and oxidation states on the structures of these glasses. One of the goals is to evaluate their ability of these MLIPs to accurately represent the general structure of silicate glasses and chromium local environments as a function of chromium oxidation states. Density Functional Theory (DFT) based calculations and experimental data such as neutron structure factors were used to validate the structural models. It was found that the foundation models of all three MLIPs are able to reproduce general structural features of the sodium silicate glass structure consistent with experimental and DFT data, but only CHGNet and PFP can accurately capture the oxidation states and local environment of chromium: tetrahedral for Cr6+ and octahedral for Cr3+. Furthermore, we studied the effect of varying Cr3+/ Cr6+ (Cr3+/Crtotal) ratio and total chromium content using PFP. Our results show that Cr6+ enhances network polymerization by reducing non-bridging oxygens through Na? charge compensation required due to the formation of chromate (CrO42-) species, while Cr³? acts as a network modifier that disrupts connectivity. System size effects on the structural characteristics and chromium environments were also tested using the PFP potential. This work highlights the importance of careful validation on the precision, transferability, and potential of MLIPs for modeling glasses containing transition metal elements that can exist in multiple oxidation states. It is also encouraging to see the foundational models are all three MLFFs are able to reproduce the basic sodium silicate glass structures, while suggesting additional training or refining is needed to improve the description of more complex systems containing transition metals.

Puga, Christina L.↗
DOE OSTI2026

A Sensitivity-driven Wide Area Protection (SWAP) Coordination Tool for High Penetration of Inverter-based Resources (IBR)

Traditionally, power system generation sources have been composed of synchronous generators, of which the fault current behavior is understood with minimal differences between generation size and types due to the physics of their construction. Present protection schemes and modeling methods are based upon these understood characteristics. Most renewable generation is composed of inverter-based resources (IBR), in which fault current is determined by switching control software and hardware limitations, each of which can vary between manufacturers and even between models of the same manufacturer. The resulting fault current is low in magnitude, low in negative-sequence current, unpredictable phase angles, and is a challenge to model. These characteristics also result in a challenge to traditional protection schemes and fault simulation software. To address several of these concerns, the project has the following goals: 1. Improve IBR models: Improve IBR models used in short circuit (SC) programs to accurately capture the response of IBRs at the bulk power system (BPS) level for fault and protection studies. 2. Develop automation tool: Develop an automation tool that allows engineers to identify protection coordination and sensitivity issues by performing SC and protection coordination studies in a high IBR-penetrated grid by applying variations to the IBR models, faults, contingencies, etc. 3. Develop schemes: Develop new protection mitigation solution schemes that complement the existing protection systems to ensure safe operation of the BPS with higher IBR penetration levels. The project team did not achieve this final goal, as the Department of Energy (DOE) stopped the project early due to changes in DOE funding priorities. The termination notice came at the beginning of the final project phase, while the team was identifying and beginning to investigate protection issues. It should be noted that the team discussed a 100% penetration scenario. However, this scenario would require the use of grid-forming IBR models that are not presently available. Since developing these models requires additional effort, the 100% penetration scenario was not pursued during this project. In the future, developing the methodology and models for the 100% scenario could benefit the industry.

14 SOLAR ENERGY↗
DOE OSTI2025

Decoupling thermal and irradiation effects on grain boundary segregation

Radiation-induced segregation (RIS) is most often measured by peak solute concentration at a boundary. However, this may give an incomplete picture of segregation quantity and phenomena. Radiation-induced and thermal segregation at grain boundaries was investigated in Fe-9.6 at.% Cr after 9 MeV Fe 3+ ion irradiation at 400 °C. The experimental results were compared to kinetic Monte Carlo (KMC) simulations. The study revealed that Cr enrichment (peak segregation) at the grain boundaries was comparable in both the irradiated and non-irradiated conditions, although irradiation resulted in broader segregation profiles in both experiments and simulations, indicating an overall increase in grain boundary segregation due to irradiation. This broadening is attributed to back diffusion into the grain interior. While it is an established phenomenon, this study offers a quantitative evaluation using experimental data and KMC modeling. Further, these results emphasize the importance of analyzing the entire segregation profile and decoupling the thermal and irradiation contributions to solute segregation.

Grain boundary segregation↗
DOE OSTI2024

Improvements in the utilization of calcium carbonate in promoting sustainability and environmental health

Calcium carbonate (CaCO 3 ) is an incredibly abundant mineral on Earth, with over 90% of it being found in the lithosphere. To address the CO 2 crisis and combat ocean acidification, it is essential to produce more CaCO 3 using various synthetic methods. Additionally, this approach can serve as a substitute for energy-intensive processes like cement production. By doing so, we have the potential to not only reverse the damage caused by climate change but also protect biological ecosystems and the overall environment. The key lies in maximizing the utilization of CaCO 3 in various human activities, paving the way for a more sustainable future for our planet.

Chemistry↗
DOE OSTI2024

Integrated optical frequency division for microwave and mmWave generation

Abstract The generation of ultra-low-noise microwave and mmWave in miniaturized, chip-based platforms can transform communication, radar and sensing systems 1–3 . Optical frequency division that leverages optical references and optical frequency combs has emerged as a powerful technique to generate microwaves with superior spectral purity than any other approaches 4–7 . Here we demonstrate a miniaturized optical frequency division system that can potentially transfer the approach to a complementary metal-oxide-semiconductor-compatible integrated photonic platform. Phase stability is provided by a large mode volume, planar-waveguide-based optical reference coil cavity 8,9 and is divided down from optical to mmWave frequency by using soliton microcombs generated in a waveguide-coupled microresonator 10–12 . Besides achieving record-low phase noise for integrated photonic mmWave oscillators, these devices can be heterogeneously integrated with semiconductor lasers, amplifiers and photodiodes, holding the potential of large-volume, low-cost manufacturing for fundamental and mass-market applications 13 .

Science & Technology - Other Topics↗
DOE OSTI2024

Molecules to Masterpieces: Bridging Materials Science and the Arts

Art and materials innovation have always been intertwined, dating back to the earliest human creations. In modern times, however, the increasing specialization of materials science often restricts artists' access to cutting-edge materials. Here, the materials science aspects of an art-science collaboration between artist Kimsooja and the Wiesner Lab at Cornell University, are detailed. The project involves the development of a custom-made iridescent block copolymer coating by means of self-assembly, originally applied to transparent window panels of a façade for the ≈14 m tall art installation: A Needle Woman: Galaxy Is a Memory, Earth is a Souvenir by artist Kimsooja. After several exhibitions in the US and Europe, the installation is now part of the permanent museum collection at Yorkshire Sculpture Park in Wakefield, UK. Full characterization of the solution blade-cast coatings show shear aligned, standing up lamellar morphologies that behave as volume-phase gratings with periodicities between 300 and 400 nm. Coatings are also applied to foldable (origami) paper and converted into iridescent porous ceramic materials. Furthermore, it is hoped this work inspires and informs communities across materials science, the arts, and architecture.

Architectural nanomaterials↗
DOE OSTI2026

Scaling Real Estate Development Innovation With Emerging Local Area Developers

These case studies provide tangible examples within the development field that show how true innovation in real estate and property development hinges on shaping and optimizing diverse connections and relationships to create widely available, market-viable, and high-performance buildings.

32 ENERGY CONSERVATION, CONSUMPTION, AND UTILIZATI↗
DOE OSTI2026

Fingerprinting Superconductors by Disentangling Andreev and Quasiparticle Currents Across Tunable Tunnel Junctions

Tunneling Andreev reflection (TAR) spectroscopy provides a new approach to identify superconducting pairing symmetry at the atomic scale. Using atomistic superconducting transport simulations, we reveal the mechanism by which TAR can distinguish between pairing symmetries, which is complementary to traditional conductance-based techniques. In particular, owing to the additivity of the excess tunneling decay rate, the TAR spectrum is a weighted average of the contributions from quasiparticle currents, Andreev reflection, and higher-order scattering processes, and their relative weights depend on both the superconducting order parameter and the coupling strength. Within the local tunneling model, TAR dominates mid-gap conductance for s-wave superconductors, is suppressed for d-wave, and coexists with quasiparticle tunneling in sign-changing symmetries if the expectation value for the superconducting gap remains finite. Meanwhile, higher-order processes generally enhance the TAR signal when GN exceeds approximately 0.1G0. As a result, TAR provides a rich spectral fingerprint of the underlying pairing symmetry and electronic structure, enabling atomically resolved identification of unconventional superconducting states.

Maksymovych, Petro [Clemson University]↗
DOE OSTI2026

Manipulation of Localized Excitons in CrPS4 by Temperature and Magnetic Field

Layered van der Waals magnetic semiconductors provide a versatile platform for exploring excitonic phenomena intertwined with spin and lattice degrees of freedom, enabling excitons to act as sensitive probes of magnetic order. CrPS4 is a layered antiferromagnetic semiconductor that hosts rich excitonic features whose microscopic origin and connection to magnetic ordering remain incompletely understood. Here, we investigate the electronic and excitonic properties of bulk CrPS4 using a combination of many-body perturbation theory, dynamical mean-field theory, and photoluminescence-based experiments. Our calculations establish CrPS4 as a direct-gap semiconductor with a bandgap of 2.48 eV in the antiferromagnetic phase. Several subbandgap excitonic transitions are predicted by theory, comprising multiple spin-allowed excitons and an additional spin-flip excitation, predominantly localized on the Cr3+ ions. Temperature- and magnetic-field-dependent optical measurements reveal thermally driven exciton redistribution among localized states and identify characteristic energy shifts that provide clear optical signatures of magnetic phase transitions in CrPS4. These results provide insights into the excitonic transitions of antiferromagnets and suggest potential routes for all-optical sensing and light-driven control of their magnetic order.

2D materials↗
DOE OSTI2026

Review of Particle Physics

The Review summarizes much of particle physics and cosmology. Using data from previous editions, plus 3,200 new measurements from 903 papers, we list, evaluate, and average measured properties of gauge bosons and the recently discovered Higgs boson, leptons, quarks, mesons, and baryons. We summarize searches for hypothetical particles such as supersymmetric particles, heavy bosons, axions, dark photons, etc. Particle properties and search limits are listed in Summary Tables. We give numerous tables, figures, formulae, and reviews of topics such as Higgs Boson Physics, Supersymmetry, Grand Unified Theories, Neutrino Mixing, Dark Energy, Dark Matter, Cosmology, Particle Detectors, Colliders, Probability and Statistics. Most of the 118 reviews are updated, including many that are heavily revised.

72 PHYSICS OF ELEMENTARY PARTICLES AND FIELDS↗
DOE OSTI2023

Investigating permafrost carbon dynamics in Alaska with artificial intelligence

Abstract Positive feedbacks between permafrost degradation and the release of soil carbon into the atmosphere impact land–atmosphere interactions, disrupt the global carbon cycle, and accelerate climate change. The widespread distribution of thawing permafrost is causing a cascade of geophysical and biochemical disturbances with global impacts. Currently, few earth system models account for permafrost carbon feedback (PCF) mechanisms. This research study integrates artificial intelligence (AI) tools and information derived from field-scale surveys across the tundra and boreal landscapes in Alaska. We identify and interpret the permafrost carbon cycling links and feedback sensitivities with GeoCryoAI, a hybridized multimodal deep learning (DL) architecture of stacked convolutionally layered, memory-encoded recurrent neural networks (NN). This framework integratesin-situmeasurements and flux tower observations for teacher forcing and model training. Preliminary experiments to quantify, validate, and forecast permafrost degradation and carbon efflux across Alaska demonstrate the fidelity of this data-driven architecture. More specifically, GeoCryoAI logs the ecological memory and effectively learns covariate dynamics while demonstrating an aptitude to simulate and forecast PCF dynamics—active layer thickness (ALT), carbon dioxide flux (CO 2 ), and methane flux (CH 4 )—with high precision and minimal loss (i.e. ALT RMSE : 1.327 cm [1969–2022]; CO 2 RMSE : 0.697µmolCO 2 m −2 s −1 [2003–2021]; CH 4 RMSE : 0.715 nmolCH 4 m −2 s −1 [2011–2022]). ALT variability is a sensitive harbinger of change, a unique signal characterizing the PCF, and our model is the first characterization of these dynamics across space and time.

Environmental Sciences & Ecology↗
DOE OSTI2026

MRV Challenge 3: velocity and passive scalar comparison in a 3D turbulent flow

The third iteration of a magnetic resonance velocimetry (MRV) challenge comparison activity consisting of 3D flow measurements for a turbulent flow in a water channel moving past centrally positioned cubic obstacles is reported. In this challenge iteration, MRV measurements are coupled with either temperature or concentration measurements to extend the diagnostic utility. Five research teams from around the world conducted the measurements on a single shared apparatus. The water channel included partial elements along the channel sidewalls that varied in height and precluded easy optical accessibility. In addition to a turbulent mainstream flow, a secondary flow entered the channel between the second and third cubic elements from a square injector hole at the channel bottom wall. The injector jet interacts with the mainstream flow and mixes turbulently as it advects downstream. For the selected flow regime and water solutions used as working fluids, the mixing of the higher temperature or concentration through the secondary flow with the mainstream flow satisfies the same dynamics so that both temperature and concentration fields behave as passive scalars and can be directly compared. The measurements are explained in detail by each participating team, and the results are interpolated onto a common grid and compared using line profiles, contour plots, and isosurfaces.

Benson, Mike [ORNL] (ORCID:000000023210116X)↗
DOE OSTI2026

Mechanical and durability properties of ultra-high-performance concrete of spent nuclear fuel dry storage systems: a review

Dry storage systems are used for interim storage of spent nuclear fuel (SNF). However, with the growing need to extend the operational periods of these systems, there are concerns about the degradation of their concrete overpacks, which could compromise the system's structural integrity and safety during hazardous events. Traditional concrete mixtures used in SNF dry storage systems have remained largely unchanged since their inception and often use conventional ingredients. These materials are susceptible to degradation mechanisms such as chemical attacks, alkali-silica reactions (ASR), and freeze–thaw cycles, which can lead to a loss of strength and durability over time. To address these challenges, this paper reviews the application of ultra-high-performance concrete (UHPC) as a promising alternative for spent nuclear fuel dry storage system overpacks. UHPC offers superior mechanical properties, exceptional durability, and reduced susceptibility to degradation mechanisms compared to conventional concrete. This paper focuses on the role of supplementary cementitious materials (SCMs) such as silica fume, fly ash, and metakaolin in enhancing UHPC performance for SNF storage applications. These SCMs have been shown to significantly improve the material’s microstructure, strength, and resistance to environmental stressors typically encountered in SNF storage environments. Moreover, incorporating SCMs supports sustainable construction by reducing cement consumption and associated carbon emissions. The review brings together existing research and experimental data, providing insights for engineers and researchers on developing UHPC mixtures that meet the rigorous demands of spent nuclear fuel dry storage systems, extending their service life and minimizing inspection intervals.

36 - MATERIALS SCIENCE↗
DOE OSTI2026

Modeling Occupant Core Temperatures Across the Boston Building Stock to Advance Public Health

In recent history, extreme heat has been the cause of most deaths from a natural disaster. Exposure to extreme heat can aggravate preexisting conditions, increase hospitalization, and even cause death. Thus, modeling the thermal resilience of households across the United States will allow for a quantitative assessment of the health and safety risks posed by extreme heat. For the first time, we simulate occupant comfort in representative households across Boston by combining the granular results of the ResStock(TM) model with a two-node heat strain model. This model calculates occupants' core body temperature in each simulated household over a year. We compare the simulated core temperatures to two public health metrics: hyperthermia and heat stroke. Our results show for households in Boston that do not have or use aid conditioning, thousands potentially experience many dangerous heat events each summer and these events can last for more than a day at a time. These heat events peak during the late afternoon and evening, just as residents are coming home, cooking meals, and trying to go to sleep. We have found that multi-family buildings, renters, and low-income homes in more airtight and insulated homes are the most at risk for these events. These results demonstrate the scale and urgency of exposure to extreme heat.

32 ENERGY CONSERVATION, CONSUMPTION, AND UTILIZATI↗