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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 667 records · Page 37
All sourcesNASA NTRSDOE OSTI
DOE OSTI2025

MXenoids: Generalization of MXene-Inspired Covalent Surface Modifications Across Two-Dimensional Materials

The ability to perform versatile covalent surface modifications in two-dimensional (2D) inorganic materials marks a significant advance in the functionalization of this broad family of materials. One particularly successful example of 2D materials with chemically modifiable surfaces are 2D transition metal carbides and nitrides (MXenes). MXenes' strong in-plane metal-carbon bonds and labile surface metal-halide bonds create altogether unprecedented opportunities for versatile postsynthetic modifications and assembling complex materials, including various organic-inorganic hybrids. Here, we demonstrate the general applicability of this surface modification strategy to non-MXene halide-terminated 2D materials, termed MXenoids. These surface modifications enable compositional and electronic structure engineering, introduce chiral hybrid organic-inorganic structures, and photoluminescence ranging from near-IR to blue. This study highlights the avenue of surface chemistry-driven materials design, enhancing the functional capabilities of 2D materials.

Zhou, Chenkun [University of Chicago, IL (United S↗
DOE OSTI2026

Emissive Colloidal GaAs Quantum Dots

Colloidal quantum dots offer tunable optical properties for optoelectronic applications, but the synthesis of high-quality III–V quantum dots (QDs) other than indium pnictides, and particularly GaAs, has remained elusive due to synthetic challenges. Colloidal GaAs QDs have been reported very recently and have shown only weak band-edge photoluminescence. Here, we demonstrate a large-scale synthesis of colloidal GaAs QDs in molten salts, followed by a high-temperature surface treatment with K 2 S, which removes native oxide and enables uniform zinc chalcogenide shell growth on GaAs. These QDs demonstrate bright band-edge photoluminescence and electroluminescence in QD LED devices. Low-temperature spectroscopy reveals a well-resolved exciton fine structure with distinct bright-state splitting and temperature-independent decay dynamics from 4 to 100 K. These results establish a practical pathway for the preparation of high-quality colloidal GaAs QDs from molten salts with potential applications in quantum technologies and optoelectronics.

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗
DOE OSTI2026

Reactive CO 2 capture via controlled amine speciation in non-aqueous electrolytes

Current efforts to integrate CO 2 capture and electrochemical conversion (reactive capture) are often performed under aqueous conditions, resulting in undesired hydrogen evolution and reliance on precious metal catalysts and pure CO 2 streams. Here, in this study, we explore reactive capture in aprotic media. By shifting the amine–CO 2 adduct speciation to carbamic acid (instead of carbamate) in dimethyl sulfoxide, we increased CO 2 uptake threefold compared with an aqueous medium, suppressing hydrogen evolution and supporting a 78% Faradaic efficiency towards CO over an earth-abundant zinc catalyst. Under simulated high-oxygen-content flue gas (17% CO 2 , 17% O 2 , 66% N 2 ), we also obtained up to 43% CO Faradaic efficiency over multiple capture–conversion cycles. Our findings showcase the confluence of reactant speciation, electrolyte composition and electrocatalyst design in enabling selective and active electrochemical transformations.

Gomes, Reginaldo J. [Univ. of Chicago, IL (United ↗
DOE OSTI2025

Immune-compatible designs of semiconducting polymers for bioelectronics with suppressed foreign-body response

One of the greatest obstacles to achieving implantable electronics with long-term functionality and minimized inflammatory reactions is the immune-mediated foreign-body response (FBR). Recently, semiconducting polymers with mixed electron–ion conductivity have been demonstrated as promising candidates to achieve direct electrical interfacing on bio-tissues. However, there is limited understanding of their immune compatibility in vivo, and strategies for minimizing the FBR through molecular design remain underexplored. Here we introduce a set of molecular design strategies for enhancing the immune compatibility of semiconducting polymers. Specifically, we show that selenophene, when incorporated in the backbone, can mitigate the FBR by suppressing macrophage activation. In addition, side-chain functionalization with immunomodulatory groups decreases the FBR further by downregulating the expression of inflammatory biomarkers. Together, our synthesized polymers achieve suppression of the FBR by as much as 68% (as indicated by the collagen density). In the meantime, these immune-compatible designs still provide a high charge-carrier mobility of around 1 cm 2 V −1 s −1 . In conclusion, we anticipate that such immune-compatible design principles can be translated to a variety of conjugated polymers to suppress the FBR for implantable applications.

Li, Nan [University of Chicago, IL (United States)↗
DOE OSTI2026

Lattice-Charge Coupling in a Trilayer Nickelate with Intertwined Density Wave Order

Intertwined charge and spin correlations are ubiquitous in a wide range of transition metal oxides and are often perceived as intimately related to unconventional superconductivity. Theoretically envisioned as driven by strong electronic correlations, the intertwined order is usually found to be strongly coupled to the lattice as signaled by pronounced phonon softening. Recently, both charge and spin density waves (CDW and SDW) and superconductivity have been discovered in several Ruddlesden-Popper (RP) nickelates, in particular trilayer nickelates 𝑅⁢𝐸 4⁢ Ni 3 ⁢O 10 (𝑅⁢𝐸 = Pr, La). The nature of the intertwined order and the role of lattice-charge coupling are at the heart of the debate about these materials. Using inelastic x-ray scattering, we mapped the low-energy phonon dispersions in 𝑅⁢𝐸 4⁢ Ni 3 ⁢O 10 and found no evidence of softening near the CDW wave vector over a wide temperature range, which contrasts with the pronounced anomalies frequently observed in cuprate superconductors. Calculations of the electronic susceptibility revealed a peak at the observed SDW ordering vector but not at the CDW wave vector. Our experimental and theoretical findings highlight the crucial role of the spin degree of freedom and establish a foundation for understanding the interplay between superconductivity and density-wave transitions in RP nickelate superconductors and beyond.

36 MATERIALS SCIENCE↗
DOE OSTI2025

otsdaq

otsdaq is a Ready-to-Use data-acquisition (DAQ) solution aimed at scaling down to test-beam, detector development, and other rapid-deployment scenarios; and scaling up through the development cycle to fullscale production and operation. otsdaq uses the artdaq DAQ framework under-the-hood, providing flexibility and scalability to meet evolving DAQ needs. otsdaq provides a library of supported front-end boards and firmware modules which implement a custom UDP protocol. Additionally, an integrated Run Control GUI and readout software are provided, preconfigured to communicate with otsdaq firmware.

Rivera, Ryan [Fermi National Accelerator Laborator↗
DOE OSTI2025

Data for Discovery, Characterization, and Application of Chromosomal Integration Sites for Stable Heterologous Gene Expression in Rhodotorula toruloides

Rhodotorula toruloides is a non-model, oleaginous yeast uniquely suited to produce acetyl-CoA-derived chemicals. However, the lack of well-characterized genomic integration sites has impeded the metabolic engineering of this organism. Here we report a set of computationally predicted and experimentally validated chromosomal integration sites in R. toruloides . We first implemented an in silico platform by integrating essential gene information and transcriptomic data to identify candidate sites that meet stringent criteria. We then conducted a full experimental characterization of these sites, assessing integration efficiency, gene expression levels, impact on cell growth, and long-term expression stability. Among the identified sites, 12 exhibited integration efficiencies of 50% or higher, making them sufficient for most metabolic engineering applications. Using selected high-efficiency sites, we achieved simultaneous double and triple integrations and efficiently integrated long functional pathways (up to 14.7 kb). Additionally, we developed a new inducible marker recycling system that allows multiple rounds of integration at our characterized sites. We validated this system by performing five sequential rounds of GFP integration and three sequential rounds of MaFAR integration for fatty alcohol production, demonstrating, for the first time, precise gene copy number tuning in R. toruloides . These characterized integration sites should significantly advance metabolic engineering efforts and future genetic tool development in R. toruloides .

Conversion↗
DOE OSTI2026

Data for Photoenzymatic Stereoablative Enantioconvergence of γ-chiral Oximes via Hydrogen Atom Transfer

Producing enantioenriched molecules from racemic mixtures is essential for manufacturing. Traditional methods such as resolution, deracemization and enantioconvergent catalysis primarily involve separating or converting enantiomers without altering their structures, or functionalization of stereocentres at or proximal to functional groups. However, there are challenges in enantioselectively forging C–H bonds that are remote from functional groups via hydrogen atom transfer (HAT) with these methods. Here we introduce a strategy for the photoenzymatic stereoablative enantioconvergence of γ-chiral oximes using repurposed flavin-dependent ene-reductases. A photoinduced single-electron reduction of the γ-chiral oxime by an ene-reductase generates an iminyl radical, which then undergoes stereoablative 1,5-HAT at the γ-stereocentre. Subsequent chiral reconstruction through enzymatic HAT and spontaneous imine hydrolysis yields the γ-chiral ketone with high enantioselectivity. This work provides a robust method for remote stereoablative enantioconvergent HAT and broadens the synthetic utility of photobiocatalysis.

Bioproducts↗
DOE OSTI2026

Data for Resourceful and Economical Designing of Fermentation Medium for Lab and Commercial Strains of Yeast from Alternative Feedstock: Transgenic Oilcane

Sugarcane plant engineered to accumulate lipids in its vegetative tissue is being developed as a new bioenergy crop. The new crop would be a source of juice, oil, and cellulosic sugars. However, limited tolerance of industrially recognized yeasts towards inhibitors generated during the processing of lignocellulosic biomass to produce fermentable sugars is a major challenge in developing scalable processes for second-generation drop-in fuel production. To this end, hydrolysates generated from engineered sugarcane—‘oilcane’ bagasse contain added phenolics and fatty acids that further restrict the growth of fermenting microorganisms and necessitate nutrient supplementation and/or detoxification of hydrolysate which makes the fermentation process expensive. Herein, we propose a resourceful and economical approach for growing lab and commercial strains of S. cerevisiae on unrefined cellulosic sugars aerobically and fermentatively. An equal ratio of hydrolysate and juice was found optimum for growth and fermentation by lab and commercial strains of Saccharomyces cerevisiae engineered for xylose fermentation. The industrial strain grew and fermented efficiently under low aeration conditions having an ethanol titer, yield, specific and volumetric productivities of 46.96 ± 0.19 g/l, 0.51 ± 0.00 g/g, 0.27 ± 0.02 g/g.h and 1.95 ± 0.01 g/l.h, respectively, while the lab strain grew better under higher aeration conditions having the ethanol titer, yield, specific and volumetric productivities of 24.93 ± 0.09, 0.27 ± 0.00 g/g, 0.17 ± 0.00 g/g.h and 1.04 ± 0.00 g/l.h, respectively. Acclimation of cultures in a blended medium significantly improved the performance of the yeast strains. The addition of transgenic oilcane juice, which is inedible and rich in amino acids, to the hydrolysate averted the need for expensive nutrient supplementation and detoxification steps of hydrolysate. The approach provides an economical solution to reduce the cost of fermentation at an industrial scale for second-generation drop-in fuel production.

Biomass Analytics↗
DOE OSTI2025

Kinetically Dormant Ni‐Rich Layered Cathode During High‐Voltage Operation

Abstract The degradation of Ni‐rich cathodes during long‐term operation at high voltage has garnered significant attention from both academia and industry. Despite many post‐mortem qualitative structural analyses, precise quantification of their individual and coupling contributions to the overall capacity degradation remains challenging. Here, by leveraging multiscale synchrotron X‐ray probes, electron microscopy, and post‐galvanostatic intermittent titration technique, the thermodynamically irreversible and kinetically reversible capacity loss is successfully deconvoluted in a polycrystalline LiNi 0.83 Mn 0.1 Co 0.07 O 2 cathode during long‐term charge/discharge cycling in full cell configuration. Contradicting the dramatic capacity loss, the layered structure remains highly alive even after 1000 cycles at 4.6 V while undergoing a three‐order of magnitude reduction in the mass transfer kinetics, leading to almost fully recoverable capacity under kinetic‐free conditions. Such kinetic dormant behavior after cycling is not simply ascribed to poor chemical diffusion by reconstructed cathode surface but highly synchronizes with the lattice strain evolution stemming from the structural heterogeneity between deeply delithiated layered and degraded rock‐salt phases at high voltage. These findings deepen the degradation mechanism of high‐voltage cathodes to achieve long‐cycling and fast‐charging performance.

36 MATERIALS SCIENCE↗
DOE OSTI2025

Self‐Lubricating Tribo‐Catalytic Activity of 2D High Entropy Alloy Nanoflakes

High Entropy Alloys (HEAs) have garnered attention due to their remarkable tribological attributes. Predominantly, failure mechanisms in HEAs emanate from stress‐induced dislocations, culminating in crack propagation and film delamination. In this study, we report on the synthesis of 2D HEA of (MoWNbTaV) 0.2 S 2 which facilitates shear‐induced energy dissipation at sliding interfaces. The ball‐on‐disk tribological investigations demonstrate unprecedentedly low average coefficients of friction (0.076) and wear rates (10 −9 mm 3 (N∙m) −1 ) under high contact pressures (0.936 GPa) within ambient conditions. Employing multi‐scale characterizations alongside molecular dynamic simulations, we elucidate that the presence of the HEA triggers tribocatalytic activity under high contact pressures emerging as a pivotal factor in extending lubricant lifespan during tribological tests. The resilient lubriciousness coupled with the facile spray coating methodology of (MoWNbTaV) 0.2 S 2 in ambient environments paves the way for the development of a new class of solid lubricants based on 2D HEA.

2D solid lubricant↗
DOE OSTI2026

Artificial intelligence tools for enzyme engineering and metabolic engineering

Enzyme engineering and metabolic engineering drive innovation in energy biotechnology. In recent years, artificial intelligence (AI) has supported successful applications in designing effective enzymes and productive microbial cell factories. This review summarizes recent advances in enzyme redesign using protein language models, de novo enzyme design with generative models, and AI tools for engineering metabolism and related cellular phenotypes. Across these areas, AI models are shifting from single modality inputs to integrated representations of protein function, metabolic pathways, and cell states. We emphasize that unifying the diverse data representations across scales will be necessary for advancements in energy biotechnology.

Volk, Michael [Univ. of Illinois at Urbana-Champai↗
DOE OSTI2025

Development and assessment of hierarchical multi-reward reinforcement learning based potential for silicene with state-of-the-art models

We develop a new interatomic force field for Silicene, a 2D material with a buckled hexagonal lattice structure with high polymorphism. We introduce new parameterizations of a Tersoff model using a hierarchical multi-reward reinforcement learning (RL) methodology coupled with a continuous Monte Carlo Tree Search optimization. Our model significantly outperforms existing methods by enhancing the accuracy of predictions for the structural and thermodynamic properties of seven silicene polymorphs-including structure, energy, equation of state, elasticity, and phonon dispersion-when compared to established models. We further make a comprehensive comparison of the various models in predicting the mechanical and thermal properties of silicene. We trace the origin of the improved performance to the description of the angular dependence in the bond-order term, suggesting that modifying the angular terms in short-range models is essential to capture the structural diversity in low dimensional systems.

2D materials↗
DOE OSTI2024

Modeling athermal phonons in novel materials using the G4CMP simulation toolkit

Understanding phonon and charge propagation in superconducting devices plays an important role in both performing low-threshold dark matter searches and limiting correlated errors in superconducting qubits. The Geant4 Condensed Matter Physics (G4CMP) package, originally developed for the Cryogenic Dark Matter Search (CDMS) experiment, models charge and phonon transport within silicon and germanium detectors and has been validated by experimental measurements of phonon caustics, mean charge-carrier drift velocities, and heat pulse propagation times. Here, in this work, we present a concise framework for expanding the capabilities for phonon transport to a number of other novel substrate materials of interest to the dark matter and quantum computing communities, including sapphire (Al 2 O 3 ), gallium arsenide (GaAs), lithium fluoride (LiF), calcium tungstate (CaWO 4 ), and calcium fluoride (CaF 2 ). We demonstrate the use of this framework in generating phonon transport properties of these materials and compare these properties with experimentally-determined values where available.

46 INSTRUMENTATION RELATED TO NUCLEAR SCIENCE AND ↗
DOE OSTI2026

Experimental design of a W-band corrugated waveguide for wakefield acceleration studies

Radiofrequency (RF) structures in the sub-terahertz (sub-THz) regime are of interest for applications in structure wakefield acceleration due to their compact size and potential for high gradients. Here, we present the design, fabrication, and experimental setup of a metallic corrugated waveguide at 110 GHz, optimized for the 42 MeV electron beam parameters at the Argonne Wakefield Accelerator (AWA). The emittance exchange (EEX) beamline at AWA was used to perform longitudinal bunch shaping for two cases: (1) a high decelerating gradient experienced by a single drive electron bunch about 250 μm long; (2) a high transformer ratio using a two-bunch train consisting of a triangularly shaped drive bunch followed by a long witness bunch to probe the wakefield. Preliminary experimental results are presented, and data analysis is ongoing.

43 PARTICLE ACCELERATORS↗
DOE OSTI2025

Weakly Solvating Electrolyte to Enable Lithium- and Manganese-Rich Cathode-Based Li-Ion Batteries

Traditional ethylene carbonate (EC)-based electrolytes exhibit strong solvation power at the surface of the layered transition metal oxide cathodes, which accelerates transition metal dissolution. The subsequent migration and deposition of dissolved transition metal species on the anode surface lead to significant capacity fading. To overcome this difficulty, we report a weakly solvating, all-fluorinated electrolyte designed to mitigate transition metal dissolution. For the first time, the role of electrolyte solvation in suppressing transition metal dissolution is systematically investigated. The tailored electrolyte significantly reduces transition metal dissolution and enhances the electrochemical performance of Li- and Mn-rich (LMR) cathode/graphite cells. This solvation-modulating strategy offers a broadly applicable framework for stabilizing interphases in other earth-abundant cathode chemistries, which similarly demand kinetic protection against interfacial degradation.

25 ENERGY STORAGE↗
DOE OSTI2026

Robust Interpretation of Electrochemical Impedance Spectra Using Numerical Complex Analysis

Electrochemical Impedance Spectroscopy (EIS) is a noninvasive technique widely used for understanding charge transfer and charge transport processes in electrochemical systems and devices. Standard approaches for the interpretation of EIS data involve starting with a hypothetical circuit model for the physical processes in the device based on experience/intuition and then fitting the EIS data to this circuit model. This work explores a mathematical approach for extracting key characteristic features from EIS data by relying on fundamental principles of complex analysis. These characteristic features can suggest the presence of inductors and constant phase elements (nonideal capacitors) from impedance data and enable us to answer questions about the identifiability and nonuniqueness of equivalent circuit models. In certain scenarios such as models with only resistors and capacitors, we are able to enumerate all possible families of circuit models. Finally, we apply the mathematical framework presented here to real-world electrochemical systems and highlight results using impedance measurements from a lithium-ion battery coin cell.

charge transfer↗