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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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1,465 records · Page 3
All sourcesNASA NTRSDOE OSTI
DOE OSTI2025

Synthesis and Characterization of Soy Hull Biochar-Based Flexible Polyurethane Foam Composites

Flexible polyurethane foams are a diverse class of materials encompassing furniture, packaging, automotive, and many other industrial and domestic applications. Polyurethane foams are synthesized by the addition of polyols and isocyanates; however, the petroleum origin and toxic nature of isocyanates have driven many to look for more sustainable routes to production. Renewable fillers have emerged as a biobased resource to decrease the carbon footprint of this widely used polymeric material. In this study, soy hulls, as mass-produced, industrial by-products of soybean production, were used to create a biochar beneficial in the synthesis of flexible polyurethane foam composites. The addition of soy hull biochar was found to maintain the compression properties of foams at a decreasing isocyanate index, reducing the amount of isocyanates needed for production. In addition, the addition of biochar decreased the flammability of foams, important for many applications where consumer safety is important. The results point to the ability to create safer, more sustainable, and even more cost-effective polyurethane foams through the reduction in isocyanate use while maintaining the properties of this important class of polymers.

Chemistry↗
DOE OSTI2026

Asymmetric pathways for lithium extraction and recovery based on the two-phase equilibrium of layered oxides

Electrochemical intercalation offers a promising platform for Li + extraction. However, only limited types of electrode materials have been investigated. The challenge to broaden and tailor materials for electrochemical intercalation-based Li + extraction lies in the lack of understanding of material’s response upon co-intercalation of multiple ions, therefore, paired process design to enable reversible Li + extraction and recovery. Here, we showcase the design of asymmetric ion pathways for Li + extraction and recovery for host material with complex Li + and Na + interaction using layered cobalt oxide as a model material. The two-phase equilibrium of Na 0.48 CoO 2 and Li 0.94 CoO 2 governs Li + selectivity when a high depth of intercalation is achieved (low vacancy level). We show that the relative rate between ion exchange and intercalation is critical to determine the ion pathways. The relationship can be quantitatively compared using the average pseudo ion exchange rate (C pseudoIX ) and the intercalation rate (C inter ). The ion pathways at the three regimes with C pseudoIX > C inter , C pseudoIX ~ C inter , and C pseudoIX < C inter are constructed. By selecting the optimized ion pathway and particle size, we demonstrate 9.7×10 4 Li + selectivity with 99% purity Li + recovery from an initial 1:1000 Li: Na molar ratio solution using 115 mAh/g specific capacity.

electrochemistry↗
DOE OSTI2024

Factors Influencing Gas Evolution from High‐Nickel Layered Oxide Cathodes in Lithium‐Based Batteries

Abstract Gas evolution from high‐nickel layered oxide cathodes (>90% Ni) remains a major issue for their practical application. Gaseous species, such as CO 2 , O 2 , and CO, that are evolved at high states of charge (SOC) worsen the overall safety of batteries, as pressure build‐up within the cell may lead to cell rupture. Since these gasses are produced during cathode degradation, tracking the formation of gasses is also important in diagnosing cathode failure. Online electrochemical mass spectrometry (OEMS) is a powerful in situ technique to study gas evolution from the cathode during high‐voltage charge. However, the differences in the OEMS experimental setups between different groups make it challenging to compare results between groups. In this perspective, the various factors that influence gas evolution based on the OEMS results collected in this group are presented. The focus is on the conditions that lead to gas release, with a particular emphasis on reactive oxygen formation and subsequent chemical reactions with the electrolyte. Promising strategies, such as electrolytes, compositional tuning, and surface coatings that are effective at suppressing gas evolution from the cathode are highlighted. Critical insights into mitigating cathode degradation and gas evolution are provided to guide the development of safer, high‐energy batteries.

Chemistry↗
DOE OSTI2025

Gas-mediated defect engineering in earth-abundant Mn-rich layered oxides for non-aqueous sodium-based batteries

Gases are often by-products of battery materials during cell formation and degradation, affecting the cycle life and safety of rechargeable batteries. However, understanding gas-mediated (electro)-chemical reactions and nanoscale structural transformations during the synthesis of battery electrode materials remains challenging because of the lack of suitable characterization routes and the complexity of the interplay between thermodynamics and kinetics. Here, in this study, we use operando synchrotron X-ray diffraction, in situ transmission X-ray microscopy and multiscale modelling to elucidate the reaction pathways and microstructural defect development of earth-abundant Mn-rich layered oxides as positive electrode materials for sodium-based batteries. In particular, we demonstrate the dominant role of CO 2 over O 2 and H 2 O (g) in modulating the competition between entropy and enthalpy during solid-state synthesis. Using Ni 0.25 Mn 0.75 CO 3 as a model precursor, we reveal that CO 2 generation favours the formation of entropy-driven metastable intermediates, suppresses closed pore/nanovoids formation and decreases chemical heterogeneity and residual lattice strain of Mn-rich layered oxides during the synthesis. This result motivates a fast-sintering strategy to promote CO 2 release, which ultimately leads to improved chemo-mechanical and electrochemical stability of the Mn-rich positive electrodes when tested in non-aqueous Na metal coin cells.

36 MATERIALS SCIENCE↗
DOE OSTI2026

High-Q superconducting lumped-element resonators for low-mass axion searches

Low-frequency superconducting lumped-element resonators have recently attracted significant attention in the context of axion dark matter searches. Here, we present the design and implementation of a fixed-frequency superconducting resonator operating near 250 kHz, possessing an inductor volume of ∼1 liter and achieving an unloaded quality factor Q ≈ 2.1 × 10 6 . This resonator represents a significant improvement over the state of the art and informs the design of searches for low-mass axions.

Bosons↗
DOE OSTI2025

Synthesis‐Related Nanoscale Defects in Mo‐Based Janus Monolayers Revealed by Cross‐Correlated AFM and TERS Imaging

2D Janus transition metal dichalcogenides (TMDs) are promising candidates for various applications including non-linear optics, energy harvesting, and catalysis. These materials are usually synthesized via chemical conversion of pristine TMDs. Nanometer-scale characterization of the obtained Janus materials’ morphology and local composition is crucial for both the synthesis optimization and the future device applications. In this work, we present the results of cross-correlated atomic force microscopy (AFM) and tip-enhanced Raman spectroscopy (TERS) study of Janus monolayers synthesized by the hydrogen plasma-assisted chemical conversion of MoSe 2 and MoS 2 . We demonstrate that the choice of both the growth substrate and the starting TMD influences the residual strain, thereby shaping the nanoscale morphology of the resulting Janus material. Furthermore, by employing TERS imaging, we show the presence of nanoscale islands (≈20 nm across) of MoSe 2 - ${\mathrm{Mo}}_{{\mathrm{Se}}}^{\mathrm{S}}$ (MoS 2 -${\mathrm{Mo}}_{\mathrm{S}}^{{\mathrm{Se}}}$) vertical heterostructures originating from the bilayer nanoislands in the precursor monolayer crystals. The understanding of the origins of nanoscale defects in Janus TMDs revealed in this study can help with further optimization of the Janus conversion process towards uniform and wrinkle-/crack-free Janus materials. Moreover, this work shows that cross-correlated AFM and TERS imaging is a powerful and accessible method for studying nanoscale composition and defects in Janus TMD monolayers.

2D materials↗
DOE OSTI2026

Advancing technologies for lignin-based jet fuel production in aqueous phase

Integrating lignin into a cellulosic ethanol plant for the co-production of lignin-based jet fuel (LJF) in aqueous phase offers a significant opportunity to boost operational efficiency, economic viability, carbon conversion, and the overall sustainability of biofuel and chemical production. LJF is lignin-structure-based jet fuel blendstocks primarily composed of alkyl-substituted mono-, bi-, and tri-cyclohexanes. It exhibits high energy density, potential for low emissions, and favourable blend characteristics that comply with drop-in specifications. An overview of lignin feedstock, catalytic processes, LJF chemical compositions, fuel properties tests, and techno-economic analysis (TEA) and life cycle assessment (LCA) indicate that (1) the reactivity of lignin plays a crucial role in its structure transformation to LJF molecules; (2) catalytic processing of lignin to LJF can occur through a simultaneous depolymerization and hydrodeoxygenation process, bypassing the intermediate step of producing and upgrading lignin-derived oil; (3) LJF's uniqueness molecules making it more promising for high energy content and low emission jet fuel properties for next generation sustainable aviation fuel (SAF); and (4) TEA and LCA demonstrate that LJF is not only potentially cost-effective but also offers favourable carbon footprint compared to other SAFs. In conclusion, this review highlights the most recent advancements in LJF technology, along with the challenges and opportunities that lie ahead in fulfilling its potential.

09 BIOMASS FUELS↗
DOE OSTI2026

Mesh-based multiphysics coupling acceleration for fusion neutronics through clustering for fusion blanket applications

Accurate modeling of particle transport within fusion blankets is essential for predicting performance metrics such as heat deposition and the tritium breeding ratio (TBR). However, high-fidelity coupling of thermal fluids from computational fluid dynamics (CFD) to neutronics simulations often incurs significant computational costs due to the complexity of surface intersection calculations in Monte Carlo codes. This paper presents an accelerated multiphysics coupling method for neutronics that utilizes hierarchical agglomerative clustering to map complex material property distributions to a neutronics model. Implemented within the fusion reactor design and assessment (FREDA) framework, the method leverages existing Python packages to automate the creation of clustered geometries for OpenMC. The approach is demonstrated on a sector model of an ARC-class tokamak with an immersion molten salt blanket, and an simple geometry with varying isotopic concentrations. Results show that the clustering method significantly reduces computational burden without compromising fidelity, providing a foundation for agile iteration of neutronics simulations involving multiple coupled material properties.

Bae, Jin Whan [ORNL] (ORCID:0000000326548907)↗
DOE OSTI2026

Commutative Algebra Modeling in Materials Science – A Case Study on Metal–Organic Frameworks (MOFs)

Metal-organic frameworks (MOFs) are a class of important crystalline and highly porous materials whose hierarchical geometry and chemistry hinder interpretable predictions in materials properties. Commutative algebra is a branch of abstract algebra that has been rarely applied in data and material sciences. We introduce the first ever commutative algebra modeling and prediction in materials science. Specifically, category-specific commutative algebra (CSCA) is proposed as a new framework for MOF representation and learning. It integrates element-based categorization with multiscale algebraic invariants to encode both local coordination motifs and global network organization of MOFs. These algebraically consistent, chemically aware representations enable compact, interpretable, and data efficient modeling of MOF properties such as Henry’s constants and uptake capacities for common gases. Compared to traditional geometric and graph-based approaches, CSCA achieves comparable or superior predictive accuracy while substantially improving interpretability and stability across data sets. By aligning commutative algebra with the chemical hierarchy, the CSCA establishes a rigorous and generalizable paradigm for understanding structure and property relationships in porous materials and provides a nonlinear algebra-based framework for data-driven material discovery.

Khaemba, Caleb S.↗
DOE OSTI2026

Optimal experimental design using eigenvalue-based criteria with Pyomo.DoE

New developments in automated optimal experimental design within the PSE+ software ecosystem. Advancements in user experience (to reduce the time taken to perform optimal experiment design) and computational capabilities (allowing more diverse experimental design) are shown with an example relevant to critical minerals and materials. Also, a small tutorial on science-based optimal experimental design and novel contributions therein are presented.

97 MATHEMATICS AND COMPUTING↗
DOE OSTI2026

Anion-dependent phase behavior of methylimidazolium-based ionic liquids mixed with water: Correlation between local molecular structure and mesoscale behaviors

The mesoscopic phase behavior of decylmethylimidazolium (C 10 mim) ionic liquids (ILs) bearing three monovalent anions—thiocyanate (SCN − ), nitrate (NO 3 − ), and chloride (Cl − )—mixed with water at relatively high IL contents (50–95 wt%) was investigated. Small-angle and wide-angle X-ray scattering (SAXS/WAXS) were employed to follow the evolution of both local and mesoscale structures across this composition range. In the absence of water, C 10 mimSCN and C 10 mimCl behaved as disordered liquids, whereas C 10 mimNO 3 spontaneously formed a hexagonally ordered cylindrical mesophase and displayed a sticky-solid macroscopic appearance. Upon addition of water, C 10 mimSCN remained a viscous liquid and only weakly ordered lamellar domains were observed. This limited ordering is attributed to the lack of hydrogen bonding and weak interaction energy between SCN − anions and C 10 mim + cations. In contrast, the trigonal-planar NO 3 − and point-like Cl − anions promoted the formation of well-defined hexagonal mesophases up to 35–45 wt% water. The formation of hydrogen bonding of the two anions with imidazolium ring protons likely enabled the creation of compact ion clusters that effectively exclude water molecules from the immediate vicinity of the IL aggregates. These findings demonstrate that the interaction energy between ion pairs dictate IL-water interactions and therefore control the transition from disordered liquids to ordered mesophases in IL/water mixtures with high IL contents. In conclusion, the combined SAXS/WAXS analysis reveals a correlation between local intermolecular structure and the emergence of mesoscopic order, providing a systematic framework for tailoring mesoscale structures in alkylimidazolium-based IL/water systems.

36 MATERIALS SCIENCE↗
DOE OSTI2024

A holistic platform for accelerating sorbent-based carbon capture

Abstract Reducing carbon dioxide (CO 2 ) emissions urgently requires the large-scale deployment of carbon-capture technologies. These technologies must separate CO 2 from various sources and deliver it to different sinks 1,2 . The quest for optimal solutions for specific source–sink pairs is a complex, multi-objective challenge involving multiple stakeholders and depends on social, economic and regional contexts. Currently, research follows a sequential approach: chemists focus on materials design 3 and engineers on optimizing processes 4,5 , which are then operated at a scale that impacts the economy and the environment. Assessing these impacts, such as the greenhouse gas emissions over the plant’s lifetime, is typically one of the final steps 6 . Here we introduce the PrISMa (Process-Informed design of tailor-made Sorbent Materials) platform, which integrates materials, process design, techno-economics and life-cycle assessment. We compare more than 60 case studies capturing CO 2 from various sources in 5 global regions using different technologies. The platform simultaneously informs various stakeholders about the cost-effectiveness of technologies, process configurations and locations, reveals the molecular characteristics of the top-performing sorbents, and provides insights on environmental impacts, co-benefits and trade-offs. By uniting stakeholders at an early research stage, PrISMa accelerates carbon-capture technology development during this critical period as we aim for a net-zero world.

Science & Technology - Other Topics↗
NASA NTRSDate not supplied

Autonomous Detection and Classification of Lunar Minerals Using a Convolutional Neural Network Based Framework for the SUCR DALI Project

NASA’s long-term goal is to deploy humans to the Moon and, from there, advance human exploration to Mars, with Artemis missions as pivotal milestones. Raman spectroscopy can uniquely identify minerals, compounds, water states, and other materials, providing distinctive fingerprints for classification. A Raman instrument has been successfully deployed and utilized on the Mars surface via the Perseverance rover, but has not yet been utilized at the lunar surface The SUCR DALI project is working towards developing a Raman spectroscopy instrument to be applied in various lunar mission concepts, including within the Artemis program. The objective of my research is to assist in the maturation of the proposed SUCR DALI lunar Raman instrument through the development of an autonomous detection and classification model capable of identifying minerals and water states on the Moon’s surface.

Convolutional Neural Networks↗
DOE OSTI2025

An enzyme-based approach for highly efficient self-replication of DNA origami dimers

Self-replication and exponential growth are essential to all living things, the driving force for Darwinian evolution, and potentially useful in nanotechnology for large-scale production of nanoscopic materials. An artificial (nonliving) self-replication system has been shown to exhibit exponential growth and selection using DNA monomer origami tiles templated on a dimer seed. That system purposefully avoided the use of enzymes to get a hint of how self-replication might have evolved in a prebiotic world by using CNV K and UV light to crosslink complementary DNA single strands. For further investigations into competition and extinction and for potential applications involving biocompatibility, we wanted to investigate enzymatic ligation to replace the chemical photo crosslinking step. Here, we present a system which uses thermotolerant T4 DNA ligase and no UV. This system has several additional advantages including a much faster cycling time, yielding 2,000,000 amplifications in 12 h. We also introduce competition to study the possibility of Darwinian-like evolution. Two pairs of DNA origami tiles compete for the same connection strands and show different growth rates under different connection strand concentrations. This system has the potential to combine with other enzymes, such as RNA polymerase to support feedback, allowing us to fine-tune replication dynamics and achieve sophisticated, life-like behaviors. The highly efficient self-replication and exponential growth of DNA origami dimers demonstrated in this work not only enhances our understanding of Darwinian evolution in nature but also opens the door to applications ranging from synthetic biology to smart materials.

Science & Technology - Other Topics↗