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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 1,045 records · Page 58
All sourcesNASA NTRSDOE OSTI
DOE OSTI2025

Broad range material-to-system screening of metal–organic frameworks for hydrogen storage using machine learning

Hydrogen is pivotal in the transition to sustainable energy systems, playing major roles in power generation and industrial applications. Metal–organic frameworks (MOFs) have emerged as promising mediums for efficient hydrogen storage. However, identifying potential candidates for deployment is challenging due to the vast number of currently available synthesized MOFs. This study integrates molecular simulations, machine learning, and techno-economic analysis to evaluate the performance of MOFs across broad operation conditions for hydrogen storage applications. While previous screenings of MOF databases have predominantly emphasized high hydrogen capacities under cryogenic conditions, this study reveals that optimal temperatures and pressures for cost minimization depend on the raw price of the MOF. Specifically, when MOFs are priced at $15/kg, among the 9720 MOFs tested, 9692 MOFs achieve the lowest cost at temperatures between 170 K and 250 K and a pressure of 150 bar. Under these optimal conditions, 362 MOFs deliver a lower levelized cost of storage than 350 bar compressed gas hydrogen storage. Furthermore, this study reveals key material properties that result in low system cost, such as high surface areas (>3000 m2/g), large void fractions (>0.78), and large pore volumes (>1.1 cm3/g).

Hydrogen storage↗
DOE OSTI2025

Component Identification of Solid Biomass Fuels Using Reflected Light Microscopy: Interlaboratory Study 2

As nations transition toward sustainable energy systems, biomass has become a vital component of global energy portfolios. Derived from organic materials such as wood, agricultural residues, forestry byproducts, and organic waste, biomass is a renewable energy source with significant environmental and economic benefits. Responsible biomass energy production can improve waste management, reduce emissions of greenhouse gases, and mitigate environmental pollution. However, as the diversity of biomass-derived fuels increases, robust quality assessment methods are essential to ensure their efficiency, safety, and minimal environmental impact. Reflected light microscopy (RLM) is one such technique with the potential to complement conventional physico-chemical analyses by enabling a rapid identification of material constituents and impurities. To refine this methodology and evaluate the reproducibility of solid biomass component identification using RLM, an interlaboratory study (ILS) was conducted. The study involved the recognition of 58 components across 45 photomicrographs, with the participation of 65 scientists and students from 25 countries. The participants faced high difficulty identifying some of the marked components, and as a result, the percentage of correct answers ranged from 19.0 % to 98.3 %, with an average correct identification rate of 62.7 %. The most challenging aspects of the identification process included distinguishing between woody and non-woody (agro) biomass, accurately identifying petroleum-derived materials, and differentiating agro biomass from inorganic matter. The results suggest that while RLM is an important tool for characterizing solid biomass, further development of methodology guidelines and training are necessary to enhance its effectiveness. Future research should prioritize preparing detailed, image-rich, microscopic morphological descriptions of biomass fuel components, which could improve the accuracy and reliability of using RLM in biomass fuel characterization.

09 BIOMASS FUELS↗
DOE OSTI2024

Characterization of coal extracts and their performances as binder for new carbon-based structural units

Coal production and usage have been declining in the past decade due to the transition to renewable energies, environmental regulations to reduce environmental pollution due to direct coal combustion from coal-fired power stations, and administrative policies. This downturn has created tremendous challenges for the coal industry, and many states rely on revenue from coal mining. Developing new valorization routes with high coal demand is essential and using coal-derived materials to make engineered products does offer an eco-friendly, attractive, and value-added use. This paper presents a brief introduction to the extraction process to derive coal deposits, extracts, and residuals (CDERs) and a comprehensive characterization analysis to determine the suitability of CDERs as binders to produce an innovative construction material named the carbon-based structural unit (CSU). CDERs are used to prepare the CSU with or without using mesophase pitch (MP) as binders and selected CDERs are heat-treated and pressure-heat-treated to improve their binding capabilities. The performances of the CSU specimens are evaluated based on compressive strength, density, and thermal conductivity. The CSU specimens mixed with distilled residue (DR) to pyrolysis char (PC) ratio of 1:2 achieve a compressive strength of 54.85 MPa, which is higher than the compressive strength of 30 MPa of normal concrete. The CSU specimens with deposit (De) and tetralin insoluble (TI) require the addition of MP to obtain compressive strengths greater than 30 MPa. Furthermore, these CSU specimens possess a relatively low density of about 1 g/cm 3 and low thermal conductivity of less than 0.25 W/m.K.

36 MATERIALS SCIENCE↗
DOE OSTI2026

Intelligent industrial demand response to increase grid flexibility and reliability: A review

The rapid transition toward renewable energy has introduced challenges in grid stability due to the intermittency of non-dispatchable sources like solar and wind. Industrial Demand Response (IDR) offers a promising, cost-effective solution that adjusts energy consumption patterns to align with supply, increases renewable utilization, and reduces costs. This review provides an updated analysis of IDR, sorting technologies into five categories: energy storage, scheduled energy usage, operational flexibility, on-site generation, and intelligent operations. Energy storage solutions, while requiring little flexibility, often have the longest payback periods. While slightly better, on-site generation also has longer payback periods, ranging from 5 to 20 years or more. Scheduled energy usage, operational flexibility, and intelligent operations allow significant peak reduction at lower capital costs but require greater flexibility. While 15–20 % peak reduction is within the range of all five categories, scheduled energy use and on-site energy generation are shown to have reductions of up to 70–80 % in select scenarios. Combining multiple IDR strategies from these five categories maximizes both financial and operational benefits. Synergistic approaches are shown to enhance grid stability while reducing costs. As the grid evolves, IDR will enable a more flexible, renewable-powered future that will benefit industrial facilities and the broader energy system.

Demand flexibility↗
DOE OSTI2020

Dirty dishes or dirty laundry? Comparing two methods for quantifying American consumers' preferences for load management in a smart home

One challenge of transitioning to renewable energy is that household electricity use and renewable generation are often misaligned. Smart home energy management systems hold promise for shifting usage to match generation, but these systems need to be designed with the occupants’ preferences in mind. The purpose of the present research is to compare two approaches for collecting and modeling consumers’ load management preferences, both of which are amenable to use in a home energy management system. Specifically, we examine the performance of Simple Multi-Attribute Rating Technique Exploiting Ranks (SMARTER) and Analytic Hierarchy Process (AHP) in quantifying consumers’ preferences regarding air temperature (air conditioning and heating), water heating, dishwashing, clothes washing and drying, monetary costs, environmental impacts, and comfort/convenience. Two studies are presented: Study 1 examines the SMARTER approach, and Study 2 focuses on the AHP approach. In both studies, online surveys (N SMARTER = 956 and N AHP = 1023) were conducted to elicit preferences from participants across the United States. The preferences modeled by both approaches were validated based on (a) their ability to predict participants’ choices in a Discrete Choice Experiment and (b) their convergence with previous research on load-shifting behavior. The validation procedure suggests that the SMARTER approach is superior in modeling consumers’ preferences for load management. Overall, this research lays the groundwork for designing a smart home interface capable of collecting occupants’ preferences and using those preferences to deliver improved occupant comfort, lower operating costs, reduced environmental impact, and more significant demand response than exists today.

32 ENERGY CONSERVATION, CONSUMPTION, AND UTILIZATI↗
DOE OSTI2024

Integrating in situ environmental covariates in an American lobster catch model to improve impact assessment

The installation and operation of floating offshore wind power is an integral component of societal transition to renewable energy generation where fixed bottom offshore wind is not possible. However, it will cause unique ecosystem changes. To disentangle the effects of offshore wind installations from the concurrent effects of climate change and the fishing practices on commercially significant resources, we must develop detailed characterizations of the resources before development occurs. In the Gulf of Maine, American lobster is the most commercially and culturally important fishery. At the time of writing, this is the largest fishery by value in North America. Our understanding of baseline localized parameters (such as catch per trap at the spatial scale of individual turbines) should be informed by relationships to environmental, biological, and survey-specific functional drivers of catch. A more mechanistic understanding of catch will allow for strategic adjustments to Post- Deployment fishery responses and ultimately, the development of research- and commercial-scale floating offshore wind development. Here, we used survey data from the New England Aqua Ventus Pre-Construction Commercial Trapping Survey to develop Generalized Additive Models describing seasonal catch per trap for legal and sublegal lobsters. We found fall catch to be nearly twice that of spring. Bottom temperature dynamics could be used to predict catch, and the Fall survey was associated with a warmer temperature regime. By using analytical tools that incorporate environmental heterogeneity, we developed monitoring methods from preconstruction baseline data that will be applicable over the post-construction operating period of an offshore wind farm.

BACI↗
DOE OSTI2024

G EANT 4 atomic relaxation data for transfermium nuclei (Z = 101–104)

Advanced theoretical methods can accurately calculate various atomic observables and predict electronic structure. Still, systematic computations of the radiative and non-radiative transition probabilities and energies are missing for the actinides and all the transfermium elements. However, these compilations are needed for comprehensive Monte-Carlo simulations (such as GEANT4) of the radioactive decay of transfermium nuclei. These simulations can forma basis for data analysis of experiments, especially with complex detection setups. Investigation of the transfermium nuclei is crucial for understanding the nature of the nuclear force. In this study, simulations based on data from the Jena Atomic Calculator (JAC) and the data from the Evaluated Atomic Data Library (EADL) present in GEANT4 were found compatible for the three elements Ba(Z = 56), U(Z = 92), and Fm(Z = 100), thus, validating the JAC calculations. For Z> 100, we also found sound agreement between simulations that used data generated with JAC and experimental results involving No(Z = 102) and Rf(Z = 104) isotopes. In conclusion, these results demonstrate that JAC can produce reliable atomic data sets for transfermium elements, which will assist in analyzing nuclear-decay-spectroscopy experiments.

GEANT4↗
DOE OSTI2022

Ecosystem service benefits to water users from perennial biomass production

We report although many agree that a transition to renewable energy sources is needed to avoid the climate consequences of continued reliance on fossil sources, price is a barrier. For renewable energy sources, including bioenergy, penetrating energy markets depends on lowering prices to compete with the price of fossil sources, but the tools used in decision making, such as supply curves, exclude non-market benefits from ecosystem services. Here, we extend the economic concept of an economic supply curve to account for ecosystem services co-produced with perennial biomass. We developed three new types of supply curves to visualize the increased supply of biomass (‘sustainable supply’) with sufficient water-quality benefits to offset biomass production costs. Using these tools, we show that the value of water-quality improvements could significantly reduce the break-even price of perennial feedstocks if it were available to farmers. In the most optimistic case, nearly half of potential biomass supply in a large tributary of the Mississippi river basin carried water purification value exceeding the cost of biomass production. Furthermore, adding the value to swimmers and waders offset production cost for over 90% of potential supply. Simulated benefits were context specific. For example, total value for water drinkers peaked at an intermediate level of fertilizer application. Geographically, benefits were highest in the eastern portion of the river basin. This research shows where the sustainable supply is needed and can generate value; the next step is to match this supply with credit buyers. Efforts to internalize the values of ecosystem services into biomass prices could help to meet Biden administration targets to meet 100% of sustainable aviation fuels.

54 ENVIRONMENTAL SCIENCES↗
DOE OSTI2026

Sustainable Critical Minerals: Mining, Production, and Legacy

Critical minerals (CMs) are required in renewable energy systems, electric vehicles, electronics, and national defense. Global demand has increased rapidly due to energy and digital transitions, and the United States has become increasingly reliant on vulnerable supply chains. Geological scarcity, trade barriers, environmental hurdles, and processing challenges impede domestic CM production growth. Emerging strategies, including circular economy practices and advanced sustainable mining and processing techniques, can mitigate supply chain and economic risks. To advance these approaches, consistent research priorities, policy revisions, and technology investments are required to develop a resilient CM supply. Doing so with a focus on sustainability goals can simultaneously advance domestic economic and technological goals while limiting environmental impacts and supporting global environmental goals.

biomining↗
DOE OSTI2025

Modeling Framework to Predict Melting Dynamics at Microstructural Defects in TNT-HMX High Explosive Composites

Many high explosive (HE) formulations are composite materials whose microstructure is understood to impact functional characteristics. Interfaces are known to mediate the formation of hot spots that control their safety and initiation. Here, to study such processes at molecular scales, we developed all-atom force fields (FFs) for Octol, a prototypical HE formulation comprised of TNT (2,4,6-trinitrotoluene) and HMX (octahydro-1,3,5,7-tetranitro-1,3,5,7-tetrazocine). We extended a FF for TNT and recasted it in a form that can be readily combined with a well-established FF for HMX. The resulting FF was extensively validated against experimental results and density functional theory calculations. We applied the new combined TNT-HMX FF to predict and rank surface and interface energies, which indicate that there is an energetic driver for coarsening of microstructural grains in TNT-HMX composites. Finally, we assess the impact of several microstructural environments on the dynamic melting of TNT crystal under ultrafast thermal loading. We find that both free surfaces and planar material interfaces are effective nucleation points for TNT melting. However, MD simulations show that TNT crystal is prone to superheating by at least 50 K on subnanosecond time scales and that the degree of superheating is inversely correlated with surface and interface energy. The modeling framework presented here will enable future studies on hot spot formation processes in accident scenarios that are governed by strong coupling between microstructural interfaces, material mechanics, momentum and energy transport, phase transitions, and chemistry.

36 MATERIALS SCIENCE↗
DOE OSTI2023

High-throughput calculations of charged point defect properties with semi-local density functional theory—performance benchmarks for materials screening applications

Abstract Calculations of point defect energetics with Density Functional Theory (DFT) can provide valuable insight into several optoelectronic, thermodynamic, and kinetic properties. These calculations commonly use methods ranging from semi-local functionals with a-posteriori corrections to more computationally intensive hybrid functional approaches. For applications of DFT-based high-throughput computation for data-driven materials discovery, point defect properties are of interest, yet are currently excluded from available materials databases. This work presents a benchmark analysis of automated, semi-local point defect calculations with a-posteriori corrections, compared to 245 “gold standard” hybrid calculations previously published. We consider three different a-posteriori correction sets implemented in an automated workflow, and evaluate the qualitative and quantitative differences among four different categories of defect information: thermodynamic transition levels, formation energies, Fermi levels, and dopability limits. We highlight qualitative information that can be extracted from high-throughput calculations based on semi-local DFT methods, while also demonstrating the limits of quantitative accuracy.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Spectroscopic characterization of a new Re(i) tricarbonyl complex with a thiosemicarbazone derivative: towards sensing and electrocatalytic applications

This work describes the preparation of a new thiosemicarbazone derivative, (Z)- N -ethyl-2-(6-oxo-1,10-phenanthrolin-5(6 H )-ylidene)hydrazinecarbothioamide (phet) and its respective Re( I ) tricarbonyl chloro complex, fac -[ReCl(CO) 3 (phet)]. The spectroscopic, photophysical and electrochemical properties of the new complex were fully investigated through steady state and time-resolved techniques along with computational calculations. In fac -[ReCl(CO) 3 (phet)], the new ligand is coordinated to the metal center through the pyridyl rings of the phenanthroline moiety. The unbound electron pairs in the S atom of the bending thiosemicarbazone group induce new low energy lying electronic transitions. Consequently, enhanced visible light absorption up to 550 nm is observed in acetonitrile due to the overlap between MLCT Re→phet and IL phet(n→π*) transitions. The absorption bands and emission quantum yields of fac -[ReCl(CO) 3 (phet)] are sensitive to proton concentration due to an acid-basic equilibrium in the N atoms of the thiosemicarbazone. Proton dissociation constants of 10.0 ± 0.1 and 11.4 ± 0.2 were determined respectively for the ground and excited states of the new complex. Spectral changes could also be observed in the presence of Zn 2+ cations which can be further explored for sensing applications. The electrochemical behavior of the new complex was studied in detail, revealing up to four one electron reduction processes in the range from 0 to -2.4 V vs. Fc + /Fc. With support of DFT calculations, the first three processes are ascribed to the reduction of the coordinated phet ligand followed by the Re I/0 reduction and consequent Cl - release. Furthermore, the new complex was able to act as an electrocatalyst for CO 2 reduction into CO ( E onset = -1.92 V vs. Fc + /Fc), with a turnover frequency of 2.81 s -1 and turnover number of 24 ± 1 in anhydrous acetonitrile, being the first Re( I ) tricarbonyl complex with a thiosemicarbazone derivative described for this goal. The detailed characterization carried out here can drive the development of new Re( I )-thiosemicarbazone derivatives for different applications.

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

Bifunctionality of supported metal hydrodeoxygenation catalysts

The transition to sustainable energy relies on innovative methods to convert biomass-derived compounds into viable biofuels. In this study, the hydrodeoxygenation (HDO) of 6-undecanone is used as a model reaction to screen bifunctional catalysts, where metal sites facilitate hydrogenation and the support promotes deoxygenation, enabling high conversion and selectivity toward desirable alkanes for biofuel production. This reaction is particularly relevant as it represents a critical step in upgrading volatile fatty acids, derived from biomass, into long-chain hydrocarbons suitable for fuel applications. By examining a range of metals (nickel, cobalt, and tin) on different supports, it is revealed that the choice of metal–support combination is critical to catalyst performance. Zeolite beta's 3D microporous structure and adjustable acidity provide an ideal environment for fine-tuning metal–support interactions (MSIs), which are essential for balancing deoxygenation with alkane isomerization, a desirable trait for biofuels.

09 BIOMASS FUELS↗
DOE OSTI2025

Signal propagation in reversible digital mechanics

Digital mechanics explores information processing through binary, mechanical circuits. This work demonstrates a flexural, mechanical integrated circuit (m-IC) that achieves reversible, non-reciprocal signal propagation through integrated AND logic and memory. Our approach exploits sequential bistable transitions with symmetric energy wells, tunable stiffness, impedance matching, and AND gate non-linearity, to enable signal propagation, repeatability, and reversibility. We present a generalized model of logic kinematics and energetics, validated experimentally, to study energy flows, quantify energetic limits, and identify operating regimes for reversible logic. Macro-scale experiments confirm propagation dynamics, and new fabrication methods extend the architecture to micro-scale devices. By achieving controlled, reversible signal transmission across interconnected logic and memory, this work establishes a scalable platform for robust mechanical computing and adaptive sensing.

Johnson, Hilary A. [Lawrence Livermore National La↗
DOE OSTI2021

Engage the Public in Science and Embrace Future Change with Human-Centric Stories, Art, and Imaginings

Human-centric stories that weave in real scientific data may be able to engage the public in environmental issues that do not yet directly affect them. Science fiction and artistically rendered futuristic scenarios can unleash the imagination and act as a lens to envision technological, social, and cultural aspects of transitioning to clean energy. Cultures with strong oral traditions use stories to record history, develop a shared identity, pass on environmental lessons, and prepare for future change. Through the lenses of our non-physical science disciplines (cultural anthropology and environmental sociology), we discuss challenges to communicating science, the use of narratives to illustrate ecosystem processes, and we report on a collaborative, interdisciplinary workshop and book project that is creating narratives of hope and visions for the future through inspiring art, short stories, and essays. We explore the surprising potential of 'cli-fi,' humor, games, and the research behind emotion and imagination-driven engagement. We describe methods that help people visualize their future well-being and we explore opportunities to spread those methods.

clean energy↗
DOE OSTI2021

Phase change materials for thermal energy storage: A perspective on linking phonon physics to performance

Thermal energy storage is being actively investigated for grid, industrial, and building applications for realizing an all-renewable energy world. Phase change materials (PCMs), which are commonly used in thermal energy storage applications, are difficult to design because they require excellent energy density and thermal transport, both of which are difficult to predict from simple physics-based models. In this Perspective, we describe recent advances in the understanding of the equilibrium and transport properties of PCM materials that can help accelerate technology development. We then emphasize how the microscopic phonon picture of both liquids and solids enables a better understanding of novel PCM systems and their predictive power. Here, we then show how this microscopic picture can be used to understand kinetic processes, such as supercooling, and how it can impact the thermal power output in thermal energy storage systems.

25 ENERGY STORAGE↗