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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 253 records · Page 14
All sourcesNASA NTRSDOE OSTI
DOE OSTI2025

Machine learning informed rational design of high entropy double perovskite oxide universal air/steam electrodes for solid oxide electrochemical cells

Due to their high efficiency and versatility, solid oxide electrochemical cells (SOCs) are poised to play a significant role in future energy conversion and storage applications. In recent years, SOCs have bifurcated into two distinct categories: traditional oxygen-ion conducting SOCs that typically operate from ∼650—850 °C and the more recent proton-conducting ceramic (PCC) SOCs that typically operate from ∼400—650 °C. Current performance and lifetime of both oxygen-ion conducting SOCs and PCCs is primarily limited by the air/steam electrode, which facilitates the oxygen reduction reaction (ORR) during fuel cell operation and must also facilitate the oxygen evolution reaction (OER) during electrolysis operation. Here, we present a newly designed high-entropy double perovskite oxide suitable as a universal ORR/OER electrode for both oxygen-ion conducting SOCs and PCCs. Machine learning methods are applied to identify chemical descriptors for highly catalytic high-entropy double perovskite oxides (AA’B 2 O 6 ) across a large compositional space. Based on the machine-learning guidance, we ultimately converge on Ba 0.9 Cs 0.1 (Ca 0.2 Gd 0.2 La 0.2 Pr 0.2 Sr 0.2 )Co 1.5 Fe 0.5 O 6 (CsBaHEO) as a universal air/steam electrode. Structure stabilization is accomplished by an equimolar five-cation high-entropy composition on the A’-site, while cesium substitution on the A-site enhances the electrical conductivity and leads to a higher oxygen vacancy concentration. This material exhibits versatility and high performance in reversible oxygen-ion SOCs, reversible PCCs, and also large-scale tubular PCCs. For example, the CsBaHEO-based PCC reaches 1018 mW∙cm −2 at 600°C, while a large-scale tubular PCC using CsBaHEO for electrolysis achieves a hydrogen production rate of 21.314 ML∙min −1 at 600 °C.

Cell↗
DOE OSTI2026

Enhanced electrochemical performance and extended cycling of resorcinol-formaldehyde derived N-doped carbon xerogel for alkali metal-ion (Li/Na/K) batteries

Resorcinol formaldehyde-derived carbon xerogel (RFC) is a versatile material with tuneable properties, synthesized through a simple sol-gel method. This study presents nitrogen-doped RF carbon xerogel (N-RFC) with 11.8 at% nitrogen doping, offering a microporous architecture ideal for alkali metal-ion (Li, Na, K) batteries. The porous N-doped framework enhances electrochemical performance by improving ion transport, increasing active storage sites, and significantly boosting metal-ion adsorption, particularly through pyrrolic nitrogen, as revealed by first-principles calculations supported by XPS analysis. N-RFC anodes showed excellent cycling stability, high-capacity retention, and fast charge/discharge capabilities, rendering them suitable for commercial applications. Notably, the N-RFC anode demonstrates high-rate long-term cycling stability, retaining its capacity of 83.5 % (188 mAh/g at 2 C-rate) and 50 % (133 mAh/g at 1250 mA/g) over 1000 cycles for Li and Na-ion batteries, respectively, favorable for commercial battery applications. Additionally, N-RFC demonstrates a reversible capacity of 120 mAh/g after 394 cycles with a retention of 82 % for K-ion batteries. The ability of the material to accommodate larger ions like Na + and K + further emphasizes its versatility and potential application in diverse alkali metal-ion battery systems.

25 ENERGY STORAGE↗
DOE OSTI2026

A robust alloy design (RAD) strategy for next-generation (IV) nuclear fission reactors

Next-generation nuclear reactors demand structural materials capable of withstanding extreme conditions, including high temperatures, intense neutron flux, and corrosive environments. Multi-Principal Element Alloys (MPEAs) have emerged as promising candidates due to their exceptional radiation tolerance, thermal stability, and compositional flexibility. This study introduces a versatile and customizable Robust Alloy Design (RAD) strategy for systematically designing MPEAs for GEN-IV reactor fuel cladding. The RAD framework integrates nuclear-relevant selection criteria, empirical parameter assessments, and high-throughput CALPHAD simulations to efficiently narrow compositional space and identify stable alloys. A unified RAD score developed for the first time, combines key performance metrics, including fuel-clad chemical interaction (FCCI), neutron absorption cross-section (NAC), valence electron configuration (VEC), and melting point factor (MPF), into a flexible ranking system adaptable to reactor-specific priorities. Among 724 candidates, V555(5Al–5Cr–5Fe–85V) emerged as the top alloy, validated experimentally with a homogeneous single-phase BCC microstructure and superior mechanical properties (nano-indentation: 3.389 ± 0.258 GPa; Vickers hardness: 240 ± 6.7 HV), significantly outperforming Zircaloy-4 and V-4Cr-4Ti. Importantly, the RAD strategy is not limited to nuclear applications; its customizable weighting system enables scalability to other extreme environments. This adaptability positions RAD strategy as a versatile tool for advanced materials design across multiple industries.

Alloy design↗
DOE OSTI2025

Lowering entry barriers to developing custom simulators of distributed applications and platforms with SimGrid

Researchers in parallel and distributed computing (PDC) often resort to simulation because experiments conducted using a simulator can be for arbitrary experimental scenarios, are less resource-, labor-, and time-consuming than their real-world counterparts, and are perfectly repeatable and observable. Many frameworks have been developed to ease the development of PDC simulators, and these frameworks provide different levels of accuracy, scalability, versatility, extensibility, and usability. Further, the SimGrid framework has been used by many PDC researchers to produce a wide range of simulators for over two decades. Its popularity is due to a large emphasis placed on accuracy, scalability, and versatility, and is in spite of shortcomings in terms of extensibility and usability. Although SimGrid provides sensible simulation models for the common case, it was difficult for users to extend these models to meet domain-specific needs. Furthermore, SimGrid only provided relatively low-level simulation abstractions, making the implementation of a simulator of a complex system a labor-intensive undertaking. In this work we describe developments in the last decade that have contributed to vastly improving extensibility and usability, thus lowering or removing entry barriers for users to develop custom SimGrid simulators.

97 MATHEMATICS AND COMPUTING↗
DOE OSTI2026

Predictive CRISPR-mediated gene downregulation for enhanced production of sustainable aviation fuel precursor in Pseudomonas putida

CRISPR interference (CRISPRi) has emerged as a valuable tool for redirecting metabolic flux to enhance bioproduction. However, its application is often constrained by two challenges: (i) rationally identifying effective gene targets for downregulation and (ii) efficiently constructing multiplexed CRISPRi systems. In this study, we address both challenges by integrating a computational prioritization tool with a versatile assembly method for building multiplexed CRISPRi systems. FluxRETAP (Flux-Reaction Target Prioritization) accurately identified gene targets whose knockdown led to substantial increase of isoprenol titers in Pseudomonas putida KT2440, outperforming a conventional non-computational, pathway-guided target selection. The highest isoprenol titer of nearly 1.5 g/L was achieved by knocking down PP_4118 (a gene encoding α-ketoglutarate dehydrogenase). The use of VAMMPIRE (Versatile Assembly Method for MultiPlexing CRISPRi-mediated downREgulation) enabled accurate assembly of CRISPRi constructs containing up to five sgRNA arrays, reducing context dependency and achieving uniform, position-independent gene downregulation. The integration of FluxRETAP and VAMMPIRE has the potential to advance metabolic engineering by rapidly identifying CRISPRi-mediated knockdowns and knockdown combinations that enhance bioproduction titers, with potential applicability to other microbial systems.

CRISPR interference↗
DOE OSTI2026

Metabolic engineering strategies for producing decanoic acid and related oleochemicals: 1-decanol, 2-nonanone, and poly(3-hydroxydecanoate) in Escherichia coli

Medium-chain (mc-) oleochemicals are an important class of renewable chemicals with broad industrial applications; however, their sustainable microbial production remains challenging. In this study, we developed a versatile metabolic engineering and fed-batch strategy to produce C 10 -oleochemicals in Escherichia coli. Central to this approach is an engineered mc-acyl-ACP thioesterase Cl FatB3-tr-D10S with C 10 species accounting for around 70% of the total fatty acids produced. To expand product diversity, we established a decanoyl-CoA pool through co-expression of fadD, enabling downstream conversion into multiple product classes. Through pathway tuning, enzyme bioprospecting, strain engineering and fermentation optimization strategies, we demonstrated selective production of 1-decanol, 2-nonanone and poly(3-hydroxydecanoate) (C 10 -PHA). Production of decanoic acid and 1-decanol were achieved by optimizing expression of Cl fatB3-tr-D10S and, Mt fadD6 and Ma acr, respectively. Leveraging β-oxidation enabled the production of β-ketoacyl-CoA intermediates, which were converted to 2-nonanone via heterologous Mlu fadE, Vf fadB and Ps fadM expression. Additionally, expression of phaJ2 and phaC2 facilitated the conversion of decanoyl-CoA pool into C 10 -PHA homopolymer. Altogether, this work demonstrates a versatile and tunable platform for medium-chain oleochemical production.

1-Decanol↗
DOE OSTI2025

Scanning Electrochemical Microscopy: An Evolving Toolbox for Revealing the Chemistry within Electrochemical Processes

The parallel development of ultramicroelectrodes (UMEs) and groundbreaking scanning probe microscopy techniques in the late 1980s led to the development of the scanning electrochemical microscope. Scanning electrochemical microscopy (SECM) was born from the idea of using a tiny electrode to measure the local electrochemical behavior at operating electrodes. From its foundations, the technique displayed an inherent versatility in measuring sample properties beyond topography. It allowed experimenters to measure and map chemical reactions occurring at diverse interfaces, from inspecting the reversibility of redox mediators at metal electrodes, to detecting the hallmarks of cellular respiration on living plant leaves. Related but distinct electrochemical scanning probe techniques, such as electrochemical atomic force microscopy (EC-AFM), scanning ion conductance microscopy (SICM), and scanning electrochemical cell microscopy (SECCM) have developed in parallel. These techniques have demonstrated exquisite spatial resolution down to the nanoscale regime. However, it is the proposition of this review that SECM remains unmatched at revealing the chemical aspects of electrochemistry. Furthermore, it is our intention to review and demonstrate that the versatile architecture of SECM continues to evolve and address fundamental and emerging challenges in the fields of energy storage and conversion, chemical biology, materials science, and environmental chemistry, among others.

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

Machine Learning-Driven Solvent Screening for Biobased 2,3-Butanediol Extraction

Biobased 2,3-butanediol (2,3-BDO) is a valuable biomass-derived chemical due to its versatility in being transformed into a wide variety of products. However, the separation and purification of 2,3-BDO from fermentation broth remain a significant challenge owing to its high boiling point and hydrophilic nature. Herein, we developed a machine learning (ML)-based screening workflow that uses molecular calculations as training data and requires only a small number of experimental measurements for validation to identify alternative solvent candidates for the liquid–liquid extraction (LLE) of 2,3-BDO from aqueous solution. In particular, 130 density functional theory (DFT) calculations with the implicit solvation method not only built a correlation between the computational partition coefficient and the experimental distribution coefficient of 2,3-BDO but also parameterized an Extra-Trees ML model to screen the distribution coefficient for a wider range of 6717 organic solvents. The experimental measurements of only 24 solvents were needed to validate the computational results. A list of 50 prioritized solvents was proposed for 2,3-BDO LLE, and seven additional experimental measurements were conducted to further verify our selected solvents. The impact of the extraction temperature and solvent-to-feed ratio was also investigated for selected solvents in experiments. Furthermore, this work suggested alternative solvents for 2,3-BDO LLE and proposed a versatile workflow that requires fewer experiments and can be applied to a broader range of LLE studies.

Extraction↗
DOE OSTI2025

Gate-Tunable Short-Wave Infrared Polycrystalline GeSn Phototransistors on Noncrystalline Substrates

GeSn is a group-IV alloy with immense potential to advance microelectronics technology due to its intrinsic compatibility with existing Si CMOS processes. With a sufficiently high Sn composition, GeSn is classified as a direct bandgap semiconductor. Polycrystalline GeSn holds several additional advantages, including its significantly lower synthesis cost compared to its epitaxial counterpart, as well as the versatility to grow these films on a variety of substrates. Here, in this work, we present a polycrystalline thin-film GeSn phototransistor on a fused silica substrate with a Sn composition of ~10%, showing a photoresponse in the short-wave infrared wavelength range, critical for emerging sensing applications. This device shows a gate-tunable response, with responsivities approaching up to 1.7 mA/W with only a 30 nm-thick GeSn layer. Furthermore, phototransistors offer additional adaptability through gating, which allows for the reduction of dark current. This not only enhances the signal-to-noise ratio but also offers more flexible integration with various image sensor readout implementations using different substrates. The specific detectivity of this phototransistor is within an order of magnitude of those of previously reported GeSn photodetectors grown by molecular beam epitaxy and chemical vapor deposition, even though the absorber is 3 to 20× thinner while the electrode spacing for photocarrier transport is approximately 15× longer than the carrier diffusion length in this work, showing great potential benefits of extending similar device structures to epitaxial GeSn layers. As these GeSn phototransistors utilize a noncrystalline substrate, our work establishes a fundamentally more versatile path toward monolithically integrated GeSn-based photodetectors for next-generation multimodal sensors.

36 MATERIALS SCIENCE↗
DOE OSTI2025

Quantum Sensing in Micro-Architected Scaffolds

Quantum sensing with nitrogen-vacancy centers in diamond has emerged as a powerful tool for measuring diverse physical parameters, yet the versatility of these measurement approaches is often limited by the achievable layout and dimensionality of bulk-crystal platforms. Here, in this study, we demonstrate a versatile approach to creating designer quantum sensors by surface-functionalizing multiphoton lithography microstructures with NV-containing nanodiamonds. We showcase this capability by fabricating a 150 μm × 150 μm × 150 μm triply periodic minimal surface gyroid structure with millions of attached nanodiamonds. We demonstrate a means to volumetrically image these structures using a refractive index matching confocal imaging technique and extract ODMR spectra from 1.86 μm × 1.86 μm areas of highly concentrated nanodiamonds across a cross-section of the gyroid. Furthermore, the high density of sensing elements enables ensemble temperature measurements with a sensitivity of 0.548 ± 0.084 K/√Hz at 5 mW excitation power. This approach to creating quantum-enabled microarchitectures opens new possibilities for multimodal sensing in complex three-dimensional environments.

Materials science↗
DOE OSTI2025

On-Demand Selection of the Latent Domain Orientation in Spray-Deposited Block Copolymer Thin Films

With their ability to self-assemble spontaneously into well-defined nanoscale morphologies, block copolymer (BCP) thin films are a versatile platform to fabricate functional nanomaterials. An important challenge to wider deployment of BCPs in nanofabrication is combining precise control over the nanoscale domain orientation in BCP assemblies with scalable deposition techniques that are applicable to large-area, curved, and flexible substrates. Here, in this study, we show that spray-deposited smooth films of a nominally disordered BCP exhibit latent orientations, which can be prescriptively selected by controlling solvent evaporation during spray casting. Subsequent solvent vapor annealing triggers assembly toward highly ordered cylindrical morphologies along the pathway determined by solvent evaporation in the prior spray deposition stage. Faster evaporation promotes assembly of vertically oriented cylinders spanning the entire film thickness (100–300 nm). In comparison, slow solvent evaporation permits intermicellar aggregation and incipient cylinder formation in solution, which induces horizontal cylinder assembly upon annealing. The evaporatively controlled latent orientation mechanism presented herein elucidates how nonequilibrium phenomena during casting govern successive self-assembly pathways and facilitates a versatile method to dictate the domain orientation of BCP thin films on demand on flexible and highly curved substrates or in distinct pattern areas on the same substrate.

36 MATERIALS SCIENCE↗
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

Phenogenomics reveals the ecology and evolution of Trichoderma fungi for sustainable agriculture

Trichoderma fungi support sustainable agriculture by suppressing plant diseases and improving crop performance. However, emerging pathogenicity of Trichoderma warrants further ecological and genetic characterization. Here we used machine learning to correlate genomic data from 37 Trichoderma strains with over 140 phenotypic traits, spanning metabolic versatility, biotic interactions, stress tolerance and reproductive strategies. We determined Trichoderma to be an ancient, genetically cohesive and physiologically diverse genus with spores capable of germination in water and dispersal via air and water droplets. Metabolic preferences indicate universal adaptation to mycoparasitism and to niches like arboreal microbial mats, alongside broader saprotrophic versatility. Our analyses are consistent with character displacement among close relatives and convergent evolution in distant lineages, with both processes shaping ecological plasticity and traits including dispersal modes, terrestrialization or endophytism. Our findings reveal that while some Trichoderma species show traits of biosafety concern, its vast ecophysiological diversity enables the development of safe, targeted bioeffectors.

Steindorff, Andrei S. [USDOE Joint Genome Institut↗
DOE OSTI2025

Gas-phase synthesis of naphthalene through an unconventional thermal alkyne–alkene [2 + 2] cycloaddition mechanism

Exotic cycloaddition entrance channels were discovered for the bimolecular gas-phase reactions of the phenylethynyl radical (C 6 H 5 CC, X 2 A 1 ) with ethylene-d 4 (C 2 D 4 ) and propylene (C 3 H 6 ) as explored under single-collision conditions utilizing the crossed molecular beams technique combined with electronic structure and statistical calculations. Connecting the concepts of barrierless entrance channels, excited states, and facile non-photochemically activated cycloadditions, the reaction pathway features an unconventional thermal [2 + 2] cycloaddition forming a four-membered ring collision complex followed by multiple isomerizations prior to unimolecular decomposition via atomic hydrogen loss to (un)substituted naphthalenes—naphthalene-d 4 (C 10 H 4 D 4 ) and 1-/2-methylnaphthalene (C 11 H 10 ). The small energy gap between the singly-occupied a 1 highest occupied molecular orbital (HOMO) with a σ-character and the underlying doubly-occupied b 1 molecular orbital with a π-character allows a facile promotion of an electron. This in turn enables a versatile low-temperature reactivity of phenylethynyl, where the end-on and side-on barrierless approaches of ethylene are due to its interaction with the σ and π orbitals, respectively, thus suggesting this mechanism as a possible method for tuning substituents in polycyclic aromatic hydrocarbon (PAH) formation and highlighting its versatility as a probe of fundamental carbon chemistry via counterintuitive cycloaddition reactions under single-collision conditions.

Goettl, Shane J. [University of Hawaii at Manoa, H↗
DOE OSTI2024

Continuously tunable uniaxial strain control of van der Waals heterostructure devices

Uniaxial strain has been widely used as a powerful tool for investigating and controlling the properties of quantum materials. However, existing strain techniques have so far mostly been limited to use with bulk crystals. Although recent progress has been made in extending the application of strain to two-dimensional van der Waals (vdW) heterostructures, these techniques have been limited to optical characterization and extremely simple electrical device geometries. Here, we report a piezoelectric-based in situ uniaxial strain technique enabling simultaneous electrical transport and optical spectroscopy characterization of dual-gated vdW heterostructure devices. Critically, our technique remains compatible with vdW heterostructure devices of arbitrary complexity fabricated on conventional silicon/silicon dioxide wafer substrates. We demonstrate a large and continuously tunable strain of up to –0.15% at millikelvin temperatures, with larger strain values also likely achievable. We quantify the strain transmission from the silicon wafer to the vdW heterostructure, and further demonstrate the ability of strain to modify the electronic properties of twisted bilayer graphene. Our technique provides a highly versatile new method for exploring the effect of uniaxial strain on both the electrical and optical properties of vdW heterostructures and can be easily extended to include additional characterization techniques.

Electrical properties and parameters↗
DOE OSTI2025

Directed evolution expands CRISPR–Cas12a genome-editing capacity

CRISPR-Cas12a enzymes are versatile RNA-guided genome-editing tools with applications encompassing viral diagnosis, agriculture, and human therapeutics. However, their dependence on a 5'-TTTV-3' protospacer adjacent motif (PAM) next to DNA target sequences restricts Cas12a's gene targeting capability to only ∼1% of a typical genome. To mitigate this constraint, we used a bacterial-based directed evolution assay combined with rational engineering to identify variants of Lachnospiraceae bacterium Cas12a with expanded PAM recognition. The resulting Cas12a variants use a range of noncanonical PAMs while retaining recognition of the canonical 5'-TTTV-3' PAM. In particular, biochemical and cell-based assays show that the variant Flex-Cas12a utilizes 5'-NYHV-3' PAMs that expand DNA recognition sites to ∼25% of the human genome. With enhanced targeting versatility, Flex-Cas12a unlocks access to previously inaccessible genomic loci, providing new opportunities for both therapeutic and agricultural genome engineering.

Ma, Enbo↗
DOE OSTI2025

Emergent Dimer-Model Topological Order and Quasiparticle Excitations in Liquid Crystals: Combinatorial Vortex Lattices

Liquid crystals have proven to provide a versatile experimental and theoretical platform for studying topological objects such as vortices, skyrmions, and hopfions. In parallel, in hard condensed matter physics, the concept of topological phases and topological order has been introduced in the context of spin liquids to investigate emergent phenomena like quantum Hall effects and high-temperature superconductivity. Here, we bridge these two seemingly disparate perspectives on topology in physics. Combining experiments and simulations, we show how topological defects in liquid crystals can be used as versatile building blocks to create complex, highly degenerate topological phases, which we refer to as “combinatorial vortex lattices” (CVLs). CVLs exhibit extensive residual entropy and support locally stable quasiparticle excitations in the form of charge-conserving topological monopoles, which can act as mobile information carriers and be linked via Dirac strings. CVLs can be rewritten and reconfigured on demand, endowed with various symmetries, and modified through laser-induced topological surgery—an essential capability for information storage and retrieval. We demonstrate experimentally the realization, stability, and precise optical manipulation of CVLs, thus opening new avenues for understanding and technologically exploiting higher-hierarchy topology in liquid crystals and other ordered media.

36 MATERIALS SCIENCE↗
DOE OSTI2025

Topological photonic crystal fiber

Photonic crystal fibers (PCFs) provide a versatile platform for various applications, thanks to the flexibility with which light guiding can be customized by modifying the fiber geometry. We realize a PCF with guided modes produced by photonic band structure topology rather than conventional mode-trapping mechanisms. The design, which is compatible with the stack-and-draw fabrication process, consists of a cross-sectional photonic topological crystalline insulator with a disclination. A bulk-defect correspondence produces degenerate topological modes, lying below the cladding light line. We use various theoretical methods to confirm their topological origins, including a spectral localizer that makes minimal assumptions about the band structure. Our experiments on the fabricated fiber show it transmitting visible to near-infrared light with low losses of 10 to 20 decibels per kilometer, which do not increase substantially when the fiber is bent. A comparable solid-core PCF of conventional design exhibits substantially higher bending losses. Optical fibers based on topological modes hold promise for improved performance and versatile functionalities.

Zhu, Bofeng [Nanyang Technological Univ. (Singapor↗