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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 343 records · Page 19
All sourcesNASA NTRSDOE OSTI
DOE OSTI2025

Challenges and Optimization of Mu2e Proton Target Design with Radiative Cooling

Mu2e, the Muon-to-Electron Conversion Experiment, aims to identify physics beyond the Standard Model, namely, the conversion of muons to electrons without the emission of neutrinos. The muons are produced from pions generated in a production target when it is hit by an 8 GeV proton beam from the Fermilab Booster/Main Injector. The proton target design space is strongly constrained by a one-year operating lifetime and the need for radiative cooling in a vacuum environment. Uncertainties in the lifetime of the existing baseline design – a monolithic, segmented tungsten target – are large, particularly due to unknown impacts of radiation damage at the very high proton fluences expected in the experiment. We have begun evaluation of a new design utilizing Inconel 718 over the WL10 used in the existing target design. As a result, the structural design of the target has evolved significantly. This evolution focuses on lowering the target temperature, minimizing obstruction to muons, increasing structural stability, maximizing fatigue lifetime, simplifying the fabrication process, and more. The thermal management, structural stability and fatigue lifetime are emphasized here. These optimizations have led to a promising new target design for the Mu2e experiment.

Liu, Z. [Fermilab]↗
DOE OSTI2025

Understanding and promoting the reaction kinetics of photothermally driven Diels–Alder reaction with minimized side reactions

The thermoreversible Diels–Alder (DA) reaction involving furan and maleimide precursors has been extensively exploited to develop reversible thermosets for circular economy and additive manufacturing. Recently, applications of photothermal nanoparticles, which can absorb light and generate nanoscale heat, have gained significant attention in driving the Diels–Alder (DA) reaction more efficiently. This approach can be utilized by various applications, for example, solar light-enhanced recycling, self-healing at targeted area, and photothermal 3-D printing. Here, in this work, we address an important fundamental question on the photothermal approach: how does the reaction kinetics of the photothermally driven DA reaction compared to that of the conventional heat driven one? We found that the forward DA reaction kinetics varies dramatically depending on a type of heat sources, i.e., light-induced photothermal heat or conventional heat, despite of a similar bulk temperature. We observed that the light-induced photothermal heat significantly enhances the DA reaction rate in comparison to the bulk heating in an inert environment. On the contrary, the photothermally driven forward DA reaction is significantly slower than that of the heat driven reaction in the presence of oxygen. This is attributed to the photoexcited electrons in photothermal nanoparticles that can generate singlet oxygen ( 1 O 2 ) in the presence of visible light. This singlet oxygen may facilitate an endoperoxide side reaction on the furan group, ultimately, retard the DA reaction from the furan group. These results reveal the effectiveness of photothermal nanoparticles in accelerating DA reaction while underscoring the need to minimize oxygen exposure to prevent unfavorable side reactions.

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

Evaluating advanced nuclear fission technologies for future decarbonized power grids

Advanced nuclear fission, which encompasses various innovative nuclear reactor designs, could contribute to the decarbonization of the United States electricity sector. However, little is known about how cost-competitive these reactors would be compared to other technologies, or about which aspects of their designs offer the most value to a decarbonized power grid. We employ an electricity system optimization model and a case study of a decarbonized U.S. Eastern Interconnection circa 2050 to generate initial indicators of future economic value for advanced reactors and the sensitivity of future value to various design parameters, the availability of competing technologies, and the underlying policy environment. These results can inform long-term cost targets and guide near-term innovation priorities, investments, and reactor design decisions. We find that advanced reactors should cost $\$5.7$–$\$7.3$/W to gain an initial market share (assuming 30 year asset life and 3.5 %–6.5 % real weighted average cost of capital), while those that include thermal storage in their designs can cost up to $\$6.0$/W–$\$7.7$/W (not including cost of storage). Since the marginal value of advanced fission reactors declines as market penetration increases, break-even costs fall ~32 % at 100 GW of cumulative capacity and ~51 % at 300 GW. Additionally, policies that provide investment tax credits for nuclear energy create the most favorable environment for advanced nuclear fission. In conclusion, these findings can inform near-term resource allocation decisions by stakeholders, innovators and investors working in the energy technology sector.

Capacity expansion↗
DOE OSTI2025

Evaluating the Structural Response of Amphiphilic Monolayers to Environmental Stimuli

Amphiphilic monolayers composed of end groups with distinct polar and nonpolar functional groups offer rapid and reversible interfacial adaptation in response to environmental stimuli such as a change in interfacial medium polarity. We have synthesized and characterized a suite of monolayers with functional groups of competing polarity designed to reconfigure their interfacial chemical composition in response to solvent polarity. In these films, the end group is designed to be able to reorient and expose the functional groups that minimize the interfacial free energy between the film and the environment. Using a combination of spectroscopic, computational, and wettability studies, we have investigated the responsive interfacial behavior of different end groups upon exposure to environments with varying polarities. Contact angle measurements across a series of polar and dispersive probe liquids reveal trends that reflect the underlying molecular flexibility and composition. Vibrational sum frequency generation (SFG) spectroscopy and atomistic molecular dynamics (MD) simulations confirm solvent-driven reorientation of the end groups, with restructuring observed at the interface. To quantify these effects, we have developed a surface energy calculation model that incorporates solvent-induced surface rearrangements into the estimations. Our findings reveal a strong dependence of surface energy and switching behavior on the length and flexibility of the functionalities in the end group, which affects the exposure of certain interfacial compositions under different solvents. These results offer new insights into the design of adaptive monolayers and provide a framework for evaluating solvent-responsive surfaces.

functional groups↗
DOE OSTI2025

Examining Metal Identity and Proximity Effects on Acetylene Hydrogenation with Azolate-Based MOFs

Liquid organic hydrogen carriers (LOHCs) are an attractive fuel source due to their compatibility with existing transportation methods and ease of use. However, they suffer from sluggish (de)hydrogenation kinetics. One promising platform for developing next-generation catalysts is metal–organic frameworks (MOFs), which can enable systematic interrogation into the influence of metal identity and spatial arrangement. In this study, the effect of the coordination environment was investigated using Ni- and Co-based azolate MOFs: MFU-4l-OH (M x Zn 5–x (OH) 4 (BTDD) 3 ; x = 4 for M = Co and x = 3 for M = Ni, H 2 BTDD = bis(1H-1,2,3-triazolo[4,5-b][4′,5′-i])dibenzo[1,4]dioxin), composed of single-site nodes, and M(OH) 2 BBTA (M = Ni, Co; H 2 BBTA = 1H,5H-benzo(1,2-d:4,5-d’)bistriazole), composed of extended chain-type nodes. The catalysts were characterized by isotherms, powder X-ray diffraction (PXRD), scanning electron microscopy (SEM), inductively coupled plasma-optical emission spectroscopy (ICP-OES), and X-ray photoelectron spectroscopy (XPS) analysis. Acetylene hydrogenation activity under steady state conditions (150 °C, 1:1 C 2 H 2 :H 2 ) revealed higher turnover frequencies (TOFs) up 1.17 × 10 –2 mol C 2 H 2 mol −1 Ni min −1 and 1.98 × 10 –3 mol C 2 H 2 mol −1 Co min −1 for Ni-MFU-4l-OH and Co-MFU-4l-OH, respectively, compared to their BBTA analogues. However, the Co-based MOFs, particularly Co 2 (OH) 2 -BBTA, exhibited greater selectivity (up to 19%) for the fully hydrogenated ethane product. Isosteric heat of adsorption (Q st ) measurements for ethylene and ethane revealed that the BBTA framework had stronger binding to the products than MFU-4l. Furthermore, these findings demonstrate that metal identity and coordination environment may modulate acetylene hydrogenation performance, leading to design principles for tuning LOHC hydrogenation catalysts.

catalysts↗
DOE OSTI2024

Biocomposite thermoplastic polyurethanes containing evolved bacterial spores as living fillers to facilitate polymer disintegration

The field of hybrid engineered living materials seeks to pair living organisms with synthetic materials to generate biocomposite materials with augmented function since living systems can provide highly-programmable and complex behavior. Engineered living materials have typically been fabricated using techniques in benign aqueous environments, limiting their application. In this work, biocomposite fabrication is demonstrated in which spores from polymer-degrading bacteria are incorporated into a thermoplastic polyurethane using high-temperature melt extrusion. Bacteria are engineered using adaptive laboratory evolution to improve their heat tolerance to ensure nearly complete cell survivability during manufacturing at 135 °C. Furthermore, the overall tensile properties of spore-filled thermoplastic polyurethanes are substantially improved, resulting in a significant improvement in toughness. The biocomposites facilitate disintegration in compost in the absence of a microbe-rich environment. Finally, embedded spores demonstrate a rationally programmed function, expressing green fluorescent protein. This research provides a scalable method to fabricate advanced biocomposite materials in industrially-compatible processes.

36 MATERIALS SCIENCE↗
DOE OSTI2024

Sustainability pathways for perovskite photovoltaics

Solar energy is the fastest-growing source of electricity generation globally. As deployment increases, photovoltaic (PV) panels need to be produced sustainably. Therefore, the resource utilization rate and the rate at which those resources become available in the environment must be in equilibrium while maintaining the well-being of people and nature. Metal halide perovskite (MHP) semiconductors could revolutionize PV technology due to high efficiency, readily available/accessible materials and low-cost production. Here we outline how MHP-PV panels could scale a sustainable supply chain while appreciably contributing to a global renewable energy transition. Further, we evaluate the critical material concerns, embodied energy, carbon impacts and circular supply chain processes of MHP-PVs. The research community is in an influential position to prioritize research efforts in reliability, recycling and remanufacturing to make MHP-PVs one of the most sustainable energy sources on the market.

14 SOLAR ENERGY↗
DOE OSTI2024

Development and Experimental Optimization of High-Temperature Modeling Tools and Methods for Concentrated Solar Power Particle - Systems

A novel, open-source radiative modeling toolset was developed to extend the functionality of particle-based modeling software (e.g. discrete element method (DEM)) to environmental conditions relevant to concentrated solar power applications. This toolset was optimized for deployment on desktop workstations instead of high-performance computing systems, to render such tools more accessible to the research community. Both particle-based modeling and radiative exchange modeling are computationally expensive and often require specialized programming expertise, making these methods cumbersome to use. Recent developments in DEM software by DCS Computing have greatly reduced these challenges, providing a graphical-user-interface based platform and modeling optimization for desktop workstations, HPCs, and cloud computing. The University of Dayton leveraged the experience of DCS Computing in developing a user-friendly, open-source radiative heat transfer expansion for DEM modeling. The University of Dayton DEM+ radiative modeling toolset was developed using a combination of fundamental experimental measurements, modeling, and simplified flow experiments over a range of temperatures and flow conditions. The toolset provides researchers with access to multiple radiative models including an accelerated Monte-Carlo Ray Tracing (application agnostic, highly computationally expensive), an expanded database of distance-based approximations (application limited, computationally light), and a weighted blending of the two methods capable of achieving over 90% reduction in computation time with equivalent accuracy compared to Monte-Carlo Ray Tracing. Through a graphical user interface, users can customize the radiative models to match their desired accuracy and available computational resources, improving access to particle based modeling for the research community. Ceramic sintered bauxite proppants were used in modeling and experimentally as a baseline. Both the radiative heat transfer and flow properties for particulate systems were investigated at elevated temperatures up to 800 °C. The major accomplishments for this work include a verified, open-source radiative modeling toolset to be distributed amongst the research community and the fabrication of three small-scale test facilities to investigate particle behavior and tune DEM flow properties for operation up to 800 °C. The findings have been shared with the research community via conference modeling workshops, deployment of the tools in DCS Computing Aspherix®, and open-source access to the developed radiative modeling tool. The development of next-generation CSP facilities and thermal energy storage systems based on ceramic particles requires providing access to computationally efficient and accurate modeling tools. Particles will experience a wide range of environments (20-800 °C) and handling conditions (dilute curtains or dense packing), requiring specially designed and optimized equipment. Optimizing solid particle physics models and establishing best-practices for particle modeling in CSP environments will assist researchers with designing optimized equipment, accelerating the deployment of more economically-competitive CSP facilities.

14 SOLAR ENERGY↗
DOE OSTI2025

Evaluating User Errors and Temporal Trends in Marine Fish Communities Using 360-Degree Underwater Photography

The use of environmental DNA (eDNA) sampling has been proposed as a complementary method to monitor fish species in marine environments, offering a non-invasive and potentially more efficient approach to marine species observations. eDNA monitoring could be especially useful in and around sites targeted for marine energy generation as these regions need regular monitoring that would be impractical with traditional techniques. Before we can fully rely upon eDNA, we must first verify its accuracy against other proven methods, such as the use of underwater photography. In this study, I deployed a 360-degree camera in the tidal channel of Sequim Bay once a month during several hours overlapping slack tide. I investigated how having multiple people identify and count fish on underwater images could affect the overall results. Using chi square tests in R, I compared my fish identifications and counts to those made by another intern on the same images recorded in August. I found significant differences in the number of species identified and the total individual counts between the two different datasets. I also tested the statistical differences in both Shannon diversity and Pielou evenness indices between the August, September, and November camera deployments using a Hutcheson t-test. Only one significant difference was found in the Shannon index comparisons, and none were found between the Pielou evenness comparisons. These findings show that if multiple identifiers are used to process underwater images, quality control checks must be made to reduce the potential for error. This also points toward the possibility to leverage more advanced image analysis processes, such as automated image analysis software. The findings from this study also show that the dynamics of marine fish communities can vary over a few months; however, further analysis is needed to determine the extent of the seasonal changes in Sequim Bay.

59 BASIC BIOLOGICAL SCIENCES↗
DOE OSTI2025

Space environment considerations for perovskite solar cell operations: A review

Designing new technology for extraterrestrial applications certainly presents unique challenges. The environmental stressors perovskite-based photovoltaics must overcome will vary with the environment in which they are deployed. One must consider mission requirements when designing photovoltaic devices and packaging. Different space "theaters" can have dramatically different stressors needing consideration for designing panels for solar power generation. Here, in this article, we review the relevant space environmental conditions that must be considered when designing perovskite-based photovoltaic devices for implementation in space. We specifically consider thermal, radiation, gaseous, weather, and other phenomena most relevant to photovoltaic operation for specific theaters such as Low Earth Orbit, Geosynchronous Orbit, Lunar surface, Mars (orbit and surface), and interplanetary exploration pathways.

14 SOLAR ENERGY↗
DOE OSTI2024

Thermally anisotropic composites for thermal management in building environments

An improved system for thermal management is provided. The system includes thermally anisotropic composites coupled with a thermal loop to re-direct, reduce, and shape heat flows through a building envelope, having the potential to (1) significantly reduce envelope-generated heating and cooling loads and (2) provide grid services such as decreasing peak loads and shaping energy use. In one embodiment, the thermal management system includes an anisotropic composite that consists of alternating layers of thermal insulation and thermally conductive materials that are immediately adjacent to each other, including polyisocyanurate foam boards and aluminum sheets. The thermal management system also includes a thermal loop along the long edge or the entire the perimeter of the anisotropic composite, the thermal loop having dynamically controlled or floating temperature that is maintained at lower than an outdoor ambient temperature (for cooling). An interior wall structure is inwardly adjacent to the anisotropic composite.

Shrestha, Som S.↗
DOE OSTI2026

Geothermal-integrated thermally anisotropic building envelope for energy and peak-demand reduction

Buildings consume large amounts of energy for heating and cooling, while peak electricity demand places significant stress on the power grid. This paper presents a reduced-order co-simulation framework and load-oriented supervisory control strategy for a geothermal-integrated thermally anisotropic building envelope with a ground loop (TABE+GL). In TABE+GL, a hydronic loop embedded in the building envelope is directly coupled with a geothermal ground loop, allowing for bidirectional heat exchange between the envelope, the ground, and the indoor environment. A hybrid co-simulation framework was established by coupling a reduced-order resistor–capacitor (RC) thermal network model with EnergyPlus augmented with GHEDesigner modules. The RC model generated feasible heat flux options under three operating modes, and EnergyPlus predicted sensible loads, energy use, and pump energy demand. At each simulation step, a supervisory control algorithm selected the optimal loop configuration and duty factor that maximizes useful TABE geothermal utilization without exceeding the predicted sensible load, thereby avoiding overheating or cooling. Case studies were conducted for Los Angeles, California, Charleston, South Carolina, and Denver, Colorado. Results showed that the proposed framework reduced HVAC electricity consumption by 43%–67%, natural gas use for space heating by 11%–38%, and peak electricity demand by 43%–88%. These results highlight the potential of combining reduced-order envelope modeling, direct geothermal coupling, and load-oriented supervisory control to improve whole building energy performance and reduce peak demand across diverse weather conditions.

Howard, Daniel [Southern Adventist University]↗
DOE OSTI2024

Parallel computing for power system climate resiliency: Solving a large-scale stochastic capacity expansion problem with mpi-sppy

Here we propose a nodal stochastic generation and transmission expansion planning model that incorporates the output from high-resolution global climate models through load and generation availability scenarios. We implement our model in Pyomo and perform computational studies on a realistically-sized test case of the California electric grid in a high performance computing environment. We propose model reformulations and algorithm tuning to efficiently solve this large problem using a variant of the Progressive Hedging Algorithm. We utilize the parallelization capabilities and overall versatility of mpi-sppy, exploiting its hub-and-spoke architecture to concurrently obtain inner and outer bounds on an optimal expansion plan. Initial results show that instances with 360 representative days on a system with over 8,000 buses can be solved to within 5% of optimality in under 4 h of wall clock time, a first step towards solving a large-scale power system expansion planning problem across a wide range of climate-informed operational scenarios.

24 POWER TRANSMISSION AND DISTRIBUTION↗
DOE OSTI2024

Unveiling the Electrocatalytic Hydrogen Evolution Reaction Pathway on RuP 2 through Ab Initio Grand Canonical Monte Carlo

In this study, the high catalytic reactivity of ruthenium phosphide (RuP 2 ) has been identified by first-principles density functional theory (DFT) calculations for the electrocatalytic hydrogen evolution reaction (HER). Complex surface reconstructions are considered by applying the ab initio grand canonical Monte Carlo (ai-GCMC) algorithm, efficiently providing a sufficient phase-space exploration of possible surfaces. Combined with surface-phase Pourbaix diagrams, we are able to identify the actual surfaces that obtained under specific experimental environments, thus leading to a more accurate understanding of the nature of the active sites and the binding strength of adsorbates. Specifically, through hundreds of surface reconstructions and hydrogenation states generated with ai-GCMC, we identify the most favorable surface phases of RuP 2 under aqueous acidic conditions. We discover that the HER activity is determined by multiple surfaces with different stoichiometries within a narrow electrode potential window. Low HER overpotential (η) has been found for each of the identified surfaces, as low as 0.04 V. High H-coverage reconstructed surfaces have been discovered under acidic conditions, and the surface Ru sites introduced by additional Ru adatoms or exposed by P-vacancies serve as the active sites for HER based on their nearly reversible H binding. Furthermore, this work provides atomistic insights into the origin of high HER activity on RuP 2 by exploring the dynamic surface phases of electrocatalysts and features a generalizable method to explore the reconstructed/hydrogenated surface space as a function of experimental conditions.

25 ENERGY STORAGE↗
DOE OSTI2025

Mechanistic understanding of carbon mineralization in fracture systems using microfluidics

Carbon mineralization in mafic and ultramafic rocks presents an opportunity for permanent carbon storage in the Earth's subsurface. However, due to their lower permeability, pre-existing fracture networks are key for mineralization to occur. Therefore, to fully develop this technology, a mechanistic understanding of the mineralization behavior in fractures with the consideration of hydrodynamic components is required. We use high-pressure microfluidics to investigate key mechanisms influencing dissolution–precipitation in a fracture network. The experiments were conducted in micromodels made of natural rocks with a comb-shaped flow channel to mimic a fracture network. This enabled studying the effect of injection rate on coupled dissolution–precipitation in advection and diffusion-dominated flow paths. We used gypsum carbonation as an analog reaction to allow for realistic experimental time frames due to its rapid reaction kinetics. The experimental work is coupled with high-fidelity numerical simulations to enhance our understanding of the parameters affecting the mineralization reaction. Our results demonstrate the importance of flow rate on the rate and nature of the gypsum carbonation reaction revealing that higher flow rates enable deeper penetration of the mineral precipitation front into the dead-end channels. This is an important finding since for sustained mineralization in a fracture network, precipitation in dead-ends while still allowing for flowing fractures is critical. Detailed characterization of the precipitates showed that lower flow rates led to porous and loose precipitates in the form of aragonite while higher flow rates mimicked supersaturation behavior leading to the formation of calcite. The reactive transport simulations further demonstrated the significance of flow velocity in advection-dominated channels to influence the efficiency of carbon mineralization in diffusion-dominated channels, potentially clogging of dead-end channels. These findings highlight the need for coupling chemical, mechanical, and hydrodynamic processes to evaluate the nature and extent of carbon mineralization in fractured media critical for permanent storage in mafic and ultramafic formations. This research further highlights the need for more investigation in potential subsurface fracture generation techniques to aid carbon mineralization.

25 ENERGY STORAGE↗
DOE OSTI2026

Fundamental chemical physics revealed by scattering reactive open-shell atoms from surfaces

The dynamics of reactive atoms at surfaces are centrally important to areas such as heterogeneous catalysis, corrosion, materials degradation in extreme environments, and plasma etching. Remarkably detailed understanding of dynamical processes at surfaces has been extracted from scattering molecules and inert atoms under well-defined conditions. However, traditional techniques for generating beams of reactive atoms often result in impure mixtures, broad energy distributions, and poorly defined contributions of metastable electronically excited atoms. In this perspective article, we review the state-of-the-art in reactive atom surface scattering with a focus on experiments performed under controlled conditions on well-defined surfaces. We highlight a new technique for controlled state-to-state scattering of polyelectronic atoms from surfaces, based on vacuum ultraviolet photolysis and state-selective ion imaging. The new capabilities provide an avenue for research into the underexplored area of excited state and spin selective chemical dynamics at surfaces.

75 CONDENSED MATTER PHYSICS, SUPERCONDUCTIVITY AND↗
DOE OSTI2026

AstraAI v1

AstraAI is an open-source, structure-aware AI coding agent designed for large scientific and DOE-HPC codebases such as AMReX-based applications. Unlike general-purpose coding assistants, AstraAI combines retrieval-augmented generation (RAG) with compiler-level Abstract Syntax Tree (AST) analysis to perform precise, scope-constrained code modifications. It identifies exact function spans, enforces locality of edits, and maintains cross-file invariants, enabling deterministic and build-safe transformations in complex C++/GPU environments. AstraAI is intended for developers working on large, evolving HPC frameworks where correctness, reproducibility, and structural integrity are critical. Typical use cases include modifying physics kernels, updating GPU device lambdas, and performing multi-file refactors without breaking compilation or runtime semantics. Compared to conventional LLM-based coding agents - even those with repository access - AstraAI provides structural guarantees rather than free-form text patches. It minimizes unintended diffs, prevents scope drift, preserves formatting and build stability, and reduces structural hallucinations. By integrating compiler tooling directly into the generation loop, AstraAI transforms AI-assisted coding from probabilistic text editing into deterministic, structure-preserving program transformation suitable for mission-critical scientific software.

Natarajan, Mahesh [Lawrence Berkeley National Labo↗
DOE OSTI2025

Upcycling of CFRP Waste: Viable Eco-friendly Chemical Recycling and Manufacturing of Novel Repairable and Recyclable Composites

The rapid growth of the carbon fiber-reinforced polymer (CFRP) composite market has driven researchers to find value-added applications for outdated prepregs, manufacturing scraps, and end-of-life components. Currently, most CFRP waste is incinerated or landfilled, which squanders its residual value and burdens the environment. Various mechanical, thermal, and chemical approaches have been attempted to recover the carbon fiber, polymer matrix, or both. However, these current practices are often costly, energy-intensive, and generate secondary waste and pollution. To address these shortcomings, this project aims to develop a viable and sustainable chemical recycling technology for CFRP waste that can efficiently and cost-effectively decompose the polymer matrix and manufacture new recyclable composites from both the recovered carbon fiber (rCF) and decomposed matrix polymer (DMP).

36 MATERIALS SCIENCE↗