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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 73 records · Page 4
All sourcesNASA NTRSDOE OSTI
DOE OSTI2025

Influence of surface chemistry on Li nucleation energetics on graphene-based surfaces

Lithium metal is a promising high-capacity anode material for solid-state batteries, but it typically suffers from poor cyclability. Carbon scaffold hosts have the potential to improve this performance due to their high electronic conductivity and large surface area, which facilitates lithium-ion adsorption and desorption. Scaffold surface chemistry is known to significantly influence performance outcomes, but the details of these interactions are not fully understood. Here, this study employs first-principles simulations to explore lithium transport and nucleation on graphene anodes with various surface chemistries. Using enhanced sampling techniques, ab initio molecular dynamics, and density functional theory calculations, we find that although surface chemistry has a minimal impact on lithium interfacial transport, it influences surface nucleation significantly. Both heteroatom dopants and intrinsic defects lower the nucleation barrier, creating a more favorable environment for lithium nucleation compared to pristine graphene. In addition, our results reveal a complex interplay between surface lithium concentration, lithium transport, and nucleation kinetics. These findings highlight the potential of surface modifications to precisely control nucleation processes on carbon-based anodes and provide design guidance for reducing dendrite formation and improving the cycle life of solid-state batteries.

36 MATERIALS SCIENCE↗
DOE OSTI2025

Prediction of carbon nanostructure mechanical properties and the role of defects using machine learning

Graphene-based nanostructures hold immense potential as strong and lightweight materials, however, their mechanical properties such as modulus and strength are difficult to fully exploit due to challenges in atomic-scale engineering. This study presents a database of over 2,000 pristine and defective nanoscale CNT bundles and other graphitic assemblies, inspired by microscopy, with associated stress–strain curves from reactive molecular dynamics (MD) simulations using the reactive INTERFACE force field (IFF-R). These 3D structures, containing up to 80,000 atoms, enable detailed analyses of structure-stiffness-failure relationships. By leveraging the database and physics- and chemistry-informed machine learning (ML), accurate predictions of elastic moduli and tensile strength are demonstrated at speeds 1,000 to 10,000 times faster than efficient MD simulations. Hierarchical Graph Neural Networks with Spatial Information (HS-GNNs) are introduced, which integrate chemistry knowledge. HS-GNNs as well as extreme gradient boosted trees (XGBoost) achieve forecasts of mechanical properties of arbitrary carbon nanostructures with only 3 to 6% mean relative error. The reliability equals experimental accuracy and is up to 20 times higher than other ML methods. Predictions maintain 8 to 18% accuracy for large CNT bundles, CNT junctions, and carbon fiber cross-sections outside the training distribution. The physics- and chemistry-informed HS-GNN works remarkably well for data outside the training range while XGBoost works well with limited training data inside the training range. The carbon nanostructure database is designed for integration with multimodal experimental and simulation data, scalable beyond 100 nm size, and extendable to chemically similar compounds and broader property ranges. The ML approaches have potential for applications in structural materials, nanoelectronics, and carbon-based catalysts.

Winetrout, Jordan J.↗
DOE OSTI2024

Discovery and adaptation of microbes that degrade oxidized low-density polyethylene films

There is a growing interest in developing a methodology for effectively cleaving carbon–carbon (C–C) bonds in polymer backbones through bioconversion processes that utilize microorganisms and their enzymes. This upsurge of interest is driven by the goal of achieving a circular economy. Polyolefin post-consumer plastics are a substantial source of carbon, but the recycling potential is severely limited. Upcycling routes are needed for converting polyolefin post-consumer plastics into value-added products while concurrently mitigating adverse environmental effects. These materials contain carbon-based chemicals that can, in principle, serve as the feedstock for microbial metabolism. Some microbes have been reported to grow on polyolefin plastics, but the rate of biodegradation is insufficient for industrial processes. In this study, low-density polyethylene (LDPE) films were subjected to two mild ozone-based oxidation treatments, which facilitated biodegradation. The degree of oxidation was determined by Fourier transform infrared spectroscopy via analysis of the carbonyl index (1,710/1,460 cm −1 ), which ranged from 0.3 to 2.0, and also via analysis of the carboxylic acid content. Following oxidation of the films, studies were conducted to investigate the ability of a panel of polyvinyl alcohol-degrading microbes to degrade the oxidized films. A defined minimal medium was used to cultivate and assess microbial growth on the oxidized films. Following 45 days of cultivation, the most effective strains were further cultivated up to three additional generations on the oxidized film substrates to improve their ability to degrade the oxidized LDPE films. After these enrichments, we identified a strain from the third generation of Pseudomonas sp. Rh926 that exhibited significant cell growth and reduced the oxidized LDPE film mass by 25% in 30 days, demonstrating an enhanced capacity for degrading the oxidized LDPE films.

Adaptation↗
DOE OSTI2024

Transforming Uinta Basin Earth Materials for Advanced Products (TUBE-MAP)

The objectives of this project were to quantify, assess, and plan to enable the transformation of Uinta Basin earth resources, such as coal, oil shale, resin, rare earth elements, and critical minerals into high value metal, mineral, and carbon-based products. The specific major goals were 1) basinal assessments and initial planning (Task 2), 2) basinal assessment for waste stream reuse with associated plan development (Task 3), 3) basinal strategies development for infrastructure, industries, and business (Task 4), 4) technology assessment, development, and field-testing plan (Task 5), 5) technology innovation center plan (Task 6), and 6) stakeholder outreach and education plan (Task 7).

01 COAL, LIGNITE, AND PEAT↗
DOE OSTI2025

Novel polyoxometalate based Catalytic Materials for Proton Exchange Membrane fuel cells

This research project will focus on the design and fabrication of cost-effective catalytic materials and substrates suitable for polymer-electrolyte membrane-based fuel cells. Our emphasis centers on the utilization of carbon-based substrates, where covalently binding catalysts offer enhancements in catalytic efficiency, including improved reactant absorption and enhanced charge-transfer interactions

30 DIRECT ENERGY CONVERSION↗
DOE OSTI2026

Improving and Measuring Water Oxidation Catalyst Viability

A major challenge that limits the efficiency of the overall water splitting reaction is the oxidation half-reaction, a process that releases oxygen and electrons, which in turn can reduce either protons or carbon dioxide to make hydrogen or carbon-based fuel. In this project, the major objectives are to increase the stability of water oxidation catalysts (WOCs), to develop ways to study catalyst stability, and to enable WOC performance in acidic media.

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

Current-Activated Reactive Ultrafast Joining (CARUJ)

We have demonstrated Current Activated Reactive Ultrafast Joining (CARUJ) as a novel approach for rapid fabrication of similar and dissimilar materials, such as ceramic-ceramic and ceramic-metal joint assemblies. The CARUJ technology utilizes resistive heating of carbon-based materials to apply localized heat at, (through or around) joint zones at rates of 10 1 -10 2 ˚C/min, enabling joining at time scales considerably shorter (several minutes as opposed to hours) than conventional approaches for similar systems. Herein, we present our findings while evaluating the CARUJ concept. Three methods of heat application were evaluated: (i) using carbon joule heating elements to apply heat directly through the joint interface; (ii) using flexible joule heating elements to locally apply heat around the assembly interface; and (iii) non-contact heating of the joint assembly using inductive power. Schemes (ii) and (iii) proved to be the most effective in producing mechanically sound reliable joints. We demonstrated single-step fabrication of dense SiC-SiC joints with a Si- SiC interface using minimal pressure (1–2 MPa) in under 30 minutes. Measured average joint strengths of about 15 MPa are initially achieved for joined bodies when tested in single lap offset (SLO) compressive shear, while tuning of the interfacial composition along with a reduction in interlayer thickness, results in improved joint strengths of approximately 43 MPa. We further demonstrated SiC-SiC joining using Active Brazing Alloys (ABAs) proof of concept joining of tubular geometries. The versatility of CARUJ is demonstrated by utilizing non-contact heating via induction, to join dissimilar materials systems of SiC, SS316 and MAX phase ceramics with ABA interlayers. The localized and rapid heat application realizes a versatile material joining technique that can be extended for joining components at the plant site.

36 MATERIALS SCIENCE↗
DOE OSTI2026

Molten Salt Electrochemical Reactors Outside of a Glovebox

Molten salt electrochemical reduction (MSER) offers an electrified method for the reduction, refining, and recycling of metals such as iron and metallurgical grade silicon at high efficiency and lower temperatures than traditional methods, which use temperatures >1000C and carbon-based reductants. However, salts appropriate for MSER are moisture and air sensitive, necessitating air-free methods of processing and testing which is often acomplished with a glovebox. Glovebox operations are cumbersome and difficult to troubleshoot reactor issues. We have developed a robust method of testing chloride and carbonate salts in molten salt reactors outside of a glovebox for silicon and carbon production and steel carburization. We highlight a practical guide for glovebox-free testing of molten salt electrochemical reactors to reduce the barriers to performing this type of work. Our aim is to enable other research groups to step into this field with simple and repeatable reactor configurations.

47 OTHER INSTRUMENTATION↗
DOE OSTI2026

Carbon ore, rare earth, and critical minerals (core-cm) assessment of san juan and raton coal basins: what is the future potential of coal in the san juan and raton basins, new mexico and colorado

This report summarizes results from the CORE-CM project in the San Juan and Raton basins of New Mexico and Colorado and ultimately begins to address what is the future of coal in the San Juan and Raton basins. The objective of this project was to determine the nonfuel carbon-based products (CBP), critical minerals, and rare earth elements (REE) potential in coal and related stratigraphic units in the San Juan and Raton basins and adjacent areas. This project delineated favorable geologic terrains and priority areas containing potential CBP, critical minerals, and REE deposits for the DOE mandate, which also is a priority of the NMBGMR and state of New Mexico. This project is important to the state because CBP, critical minerals, and REE resources must be identified before land use decisions are made by government officials. Future mining of CBP, critical minerals, and REE will directly benefit the economy of New Mexico. Furthermore, it is crucial to re-establish a domestic source of critical minerals and REE in the U.S. to help secure the nation’s clean energy future, to reduce the vulnerability of the U.S. to material shortages related to national defense, and to maintain our global technical and economic competitiveness. In addition to these benefits, students at New Mexico Institute of Mining and Technology (NMT) and San

01 COAL, LIGNITE, AND PEAT↗
DOE OSTI2024

Renewable low-Z wall for fusion reactors with built-in tritium recovery (Final Technical Report)

This project pursued development of a novel renewable plasma-facing wall technology for fusion reactors. The technology is based on a slurry which can be easily delivered by delivery tubes to the reactor wall. The slurry dries at the hot reactor wall into pebble rods which are extruded out into the hot plasma, where the pebbles break off and fall along the reactor wall and can be recovered by gravity and re-used. The falling pebbles carry away heat and tritium and also protect the wall against large scale erosion or redeposition of material. The research focused on carbon-based pebble rods and demonstrated that pebble rods could be produced from slurry with tolerable levels of outgassing on a reactor-relevant timescale (< 5 minutes). Steady-state handling of reactor relevant (up to 50 MW/m 2 ) normal-incidence heat loads was demonstrated. Pebble release velocities were found to be sufficiently small (< 1 m/s) to allow recovery below the vacuum chamber. Tunability of the pebble rod breaking rate was demonstrated by changing the fill fraction of the interpebble matrix which binds the pebbles together. This work could benefit the public by helping move forward the design of commercially viable fusion energy reactors. Designing a first wall for magnetic fusion reactors which can handle the huge heat loads present and also avoid buildup of tritium-containing deposits is extremely challenging and requires novel approaches like the one being investigated here.

36 MATERIALS SCIENCE↗
DOE OSTI2025

Manufacturing Valuable Coal-Derived Products in Southern Appalachia

This project’s objective is to develop and deploy new technologies for manufacturing rare earth elements (REE), critical minerals (CM), and valuable non-fuel, carbon-based products (CBP) from coal and/or coal waste in the SoApp Basin, thus revitalizing distressed SoApp coal communities and reducing reliance on foreign imports of REE and CM. Resource availability and technological advances alone will not ensure this objective is met. The right mix of business climate, market forces, and policy will also be needed. This report identifies the critical technologies, infrastructure, supply chains, human capital, and policy gaps that must be addressed to manufacture REE, CM, and CBP from coal resources and wastes in SoApp The primary goal of the project is to characterize the resource base in the SoApp Basin.

01 COAL, LIGNITE, AND PEAT↗
NASA NTRS1973

Study for identification of beneficial uses of Space, phase 1. Volume 2, book 2: Technical report: results, conclusions and recommendations

A variety of technologies were investigated to determine the benefits to be derived from space activities. The subjects accepted for product development are: (1) eutectics for cold cathodes, (2) higher putiry fiber optics, (3) fluidic wafers, (4) large germanium wafers for gamma ray camera, (5) improved batteries and capacitors, (6) optical filters, (7) corrosion resistant electrodes, (8) high strength carbon-based filaments for plastic reinforcement, and (9) new antibiotics. In addition, three ideas for services, involving disposal of radioactive wastes, blood analysis, and enhanced solar insolation were proposed.

Source record↗
NASA NTRS1957

A Balanced-pressure Sliding Seal for Transfer of Pressurized Air Between Stationary and Rotating Parts

A combination sliding-ring and pressure-balancing seal capable of transferring pressurize air from stationary to rotating parts was developed and experimentally investigated at sliding velocities and cooling-air pressures up to 10,000 feet per minute and 38.3 pounds per square inch absolute, respectively. Leakage of cooling air was completely eliminated with an expenditure of balance air less than one-fourth the leakage loss of air from labyrinth seals under the same conditions. Additional cooling of the carbon-base seal rings was required, and the maximum wear rate on the rings was about 0.0005 inch per hour.

Curren, Arthur N↗
NASA NTRS2020

An Ultra-long Life, High-performance, Flexible Li-CO2Battery Based on Multifunctional Carbon Electrocatalysts

Integrating CO2 utilization and renewable energy delivery/storage, the rechargeable Li–CO2 battery has been considered as a promising candidate for next-generation secondary batteries. However, high-performance catalyst(s) for efficient formation and decomposition of the discharge product, Li2CO3, are an imperative part of a Li–CO2 battery. The development of flexible Li–CO2 batteries extends their applications into compliant and wearable devices/systems, but at the same time imposes a big challenge for battery fabrication and lifetime enhancement. In this study, a rechargeable quasi-solidus flexible Li–CO2 battery was designed and fabricated using highly active N,S-doped carbon nanotubes (N,S-doped CNTs) as the cathode catalyst, and a smart polymer gel as the flexible electrolyte. This newly-developed flexible Li–CO2 battery exhibited a capacity as high as 23560 mAh g−1 based on the catalyst mass and an ultra-long lifetime of up to 538 cycles with excellent mechanical flexibility. This work provides a platform for the design and development of high-performance flexible Li–CO2 batteries from low-cost, earth-abundant, carbon-based multifunctional cathode catalysts.

Superior stability↗
NASA NTRSDate not supplied

Evaluation of Low-Energy Hydrogen Separation Method Using Metal-Organic Frameworks (MOFs) for Closed-Loop ECLSS Air Revitalization (CLEAR)

The State-of-the-Art (SOA) air revitalization architecture onboard the International Space Station (ISS) recovered approximately 50% of the oxygen (O 2 ) from metabolic carbon dioxide (CO 2 ) via the Sabatier process from 2011 to 2017. O 2 recovery is currently constrained by the limited availability of reactant hydrogen (H 2 ) preventing complete conversion of CO 2 to H 2 O. Increasing O 2 recovery within Closed-Loop ECLSS is essential to reducing resupply mass for long-duration manned missions; specifically focusing on water (H 2 O) which supplies H 2 for Sabatier via water electrolysis. Past ground test endeavors at Marshall Space Flight Center (MSFC) have attempted to recover H 2 from Sabatier-produced CH 4 using technologies such as carbon vapor deposition (CVD) and plasma pyrolysis. The byproducts of these technologies can act as a catalyst poison or reactor deadload to the Sabatier reactor. Hydrogen separation techniques must be utilized to maintain the Sabatier catalyst during gas recycling and must be scalable, non-energy intensive, and safe to operate in a habitation setting. Research indicated that metal-organic frameworks (MOFs) could meet these criteria and were tested for their capability to capture the various carbon-based gaseous products of CVD and plasma pyrolysis such as acetylene (C 2 H 2 ), ethylene (C 2 H 4 ), ethane (C 2 H 6 ), and carbon monoxide (CO) which would purify the hydrogen gas stream passing through the MOF. A sub-scale adsorption column was developed by Marshall Space Flight Center to test three MOF candidates against a synthetic gas mixture comprised of process-relevant carbonous gases and hydrogen to evaluate the separation capability of the MOFs. The results of the hydrogen separation capability, isothermal desorption capability, and demonstrated cyclic reuse of the MOF are presented in this paper.

Kagen Crawford↗
DOE OSTI2025

Synergistic heat pumped thermal storage and flexible carbon capture system

A power plant system is disclosed. The power plant system includes a combustor configured, a turbine configured to generate electricity, a heat exchanger and a steam turbine, a carbon capture system configured to remove at least a portion of carbon-based gasses from the flue gas downstream from the heat recovery steam generator, and a thermal storage system including a hot storage unit configured to store thermal energy at a hot temperature, the hot temperature greater than ambient temperature. The power plant is configured to operate in at least a first mode for storing thermal energy in the thermal storage system and a second mode for releasing the stored thermal energy from the thermal storage system and during the second mode, heat stored in the hot storage unit is transferred to the carbon capture system.

Bandhauer, Todd M.↗
DOE OSTI2026

From diamond to BC8 to simple cubic and back: Kinetic pathways to post-diamond carbon phases from metadynamics

Understanding the kinetic pathways connecting carbon polymorphs at multimegabar pressures remains a major unsolved problem in high-pressure physics. Here, we provide insights into the long-standing question of BC8 formation and stability by combining a state-of-the-art SNAP machine-learning interatomic potential with enhanced sampling via metadynamics, enabling direct access to transition mechanisms far beyond the reach of standard molecular dynamics. Our simulations show that carbon phase transformations are intrinsically complex, proceeding through multiple intermediate disordered and crystalline states governed by nontrivial kinetic ordering. We determine the upper pressure limit for BC8 formation and reveal that hexagonal diamond transforms to BC8 faster than cubic diamond—an unexpected and experimentally testable prediction. We also identify a 𝑃⁢222 carbon phase that becomes competitive with diamond and simple cubic above 1.8 TPa, and we demonstrate that BC8 may be quenched to ambient conditions at moderate temperatures. Altogether, these results establish a general and transferable framework for resolving kinetic pathways in solid-solid phase transitions and provide physical insights into carbon's complex high-pressure landscape.

36 MATERIALS SCIENCE↗
DOE OSTI2025

Carbon-carbon interactions in warm dense titanium carbide

Encouraged by experimental reports of diamond precipitation in carbon-containing materials under warm dense matter conditions and in shock compression experiments, we examine the behavior of carbon in TiC using density functional theory-molecular dynamics simulations. Two polymorphs of TiC are considered, the ambient-pressure B1 ($Fm$$\overline{3}$$m$) structure in which C-C interactions are prevented by geometric constraints, and a high-pressure Cmcm structure in which C atoms condense into zigzag chains. Chemistry-inspired bonding analyses confirm the covalently bound nature of these chains and further illuminate important interatomic interactions in both structures. Upon melting of B1 TiC, new short-range C-C interactions develop in the liquid, while the pre-existing C-C interactions in Cmcm TiC persist in the liquid. Here, the resulting carbon networks in the melt provide a promising environment for eventual diamond nucleation.

Ab initio molecular dynamics↗