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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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All sourcesNASA NTRSDOE OSTI
DOE OSTI2026

Examination of Replicate Syntheses of Metal Organic Frameworks as a Window into Reproducibility in Materials Chemistry

Replicate experiments are a useful tool in understanding the repeatability of scientific measurements. In 2019, a systematic search for replicate syntheses of a collection of 130 metal–organic frameworks (MOFs) found that 89% of these materials had no reported replicate syntheses apart from the original publications identifying the material (Agrawal, M. Proc. Natl. Acad. Sci. U.S.A. 2020, 117, 877−88210.1073/pnas.1918484117). A potential weakness of that search was that only 5–11 years had elapsed since the original publication of each material. Here, this analysis is extended to all publications 11–17 years after the original publication. Although this extended time period identifies more repeat syntheses, 83% of the materials still have no reported replicate syntheses. We also consider how appropriately selected Density Functional Theory (DFT) calculations can provide corroboration for the experimentally reported crystal structures. By using data from previous high-throughput DFT studies, corroborating evidence from DFT was available for 17% of the 130 structures for which no replicate syntheses are available. In total, approximately 1/3 of the 130 MOFs have data associated with replicate synthesis experiments and/or directly corroborating DFT calculations.

Sholl, David S. [Oak Ridge National Laboratory (OR↗
DOE OSTI2026

Itinerant Magnetism in Hydride-Synthesized CaCo 12 B 6

A new compound in the underexplored Ca–Co–B phase space has been discovered, validating high-throughput computations from the Open Quantum Materials Database, which predicted thermodynamic stability for CaCo 12 B 6 in the SrNi 12 B 6 structure type. The synthetic effects of different boron precursors and the advantages of using CaH 2 instead of Ca metal were demonstrated by the short synthesis duration and high purity of CaCo 12 B 6 , in contrast with traditional synthesis routes. Powder X-ray diffraction (PXRD) confirmed that CaCo 12 B 6 shares the SrNi 12 B 6 structure ( R $\bar{3}$m (#166), a = 9.469(4) Å, c = 7.468(2) Å, Z = 3) and is water- and air-stable. High-temperature in situ PXRD indicates that CaCo 12 B 6 is stable below 1050 K under vacuum in a silica capillary. CaCo 12 B 6 decomposes between 693 and 773 K during spark-plasma sintering. Density functional theory calculations indicate that CaCo 12 B 6 is metallic with a ferromagnetic ground state. X-ray absorption near-edge spectroscopy and Bader charge analysis indicate that Co atoms in CaCo 12 B 6 lack ionic character. Magnetometry reveals room-temperature paramagnetism with μ eff = 1.7(1)μ B per Co atom and a Weiss constant of +190(10)K. Ferromagnetic ordering occurs below 172(1)K, resulting in a saturation moment of 0.46 μ B per Co atom. Our findings demonstrate that the hydride route is a viable strategy for discovery of new ternary alkaline-earth-transition metal borides analogous to rare-earth-containing counterparts.

diffraction↗
DOE OSTI2026

High-throughput oxidation screening and down-selection of refractory high entropy alloys in the Al-Cr-Mo-Nb-Ta-Ti system

Rapid experimentation and characterization are ever-present needs in the discovery of high entropy alloys. High entropy alloy systems are difficult to survey with systematic composition sweeps using traditional synthesis methods. The number of distinct compositions in even a four-element system is experimentally intractable. Exploration of these, and higher-element systems, necessitates thermodynamic prediction coupled with an automated sample creation method and a rapid screening methodology to effectively down-select alloys with targeted properties. As a result, a high-throughput method for evaluating the oxidation performance of refractory high entropy alloys was developed and tested. The six-element system of aluminum, chromium, molybdenum, niobium, tantalum, and titanium was evaluated for single phase stability and short-duration oxidation resistance. Target compositions were initially determined via thermodynamic predictions of single-phase stability across a wide temperature range. A twenty-five-sample build plate was produced using directed energy deposition additive manufacturing. After fabrication, the twenty-five 1 cm 3 samples were heat treated and characterized for composition and phase identification. The build plate was exposed to a high temperature oxidizing environment at 1000 °C for three hours. After oxidation, the composition, morphology, and chemistry of the oxides formed were characterized. Of the twenty-five samples produced, nine exhibited a favorable oxidation response, from which a single-phase BCC alloy at a composition of Al 13 Cr 7 Mo 19 Nb 18 Ta 26 Ti 17 was identified as the alloy with the most protective oxidation coating with a thin, adherent oxide scale. Finally, the complete experimental down-selection—from machine setup to final alloy identification—required approximately 45 labor hours, demonstrating a rapid validation for alloy discovery.

Additive manufacturing↗
DOE OSTI2026

Reimagining metal-organic framework discovery: Integrating experiment, computation, and artificial intelligence

The traditional development of novel metal–organic frameworks (MOFs) is often hindered by challenges such as synthetic accessibility and time- and resource-intensive experimentation. High-throughput, automated experimental and computational techniques have enabled rapid chemical space exploration and theoretical MOF design. When combined with artificial intelligence (AI), these methods can be used to lead autonomous laboratories to new frontiers for MOF discovery, where these materials can be designed for a specific application, efficiently synthesized, characterized, and evaluated. Here, this perspective highlights the role of AI in advancing automated MOF synthesis and characterization, computational MOF design and screening, and the integration of these approaches within autonomous workflows to ultimately enable the MOF laboratories of the future.

Gaidimas, Madeleine A. [Northwestern University, E↗
DOE OSTI2025

Accelerated Discovery of Cost-Effective Photoabsorber Materials for Near-Infrared (λ = 1600 nm) Photodetector Applications

Current infrared sensing devices are based on costly materials with relatively few viable alternatives known. To identify promising candidate materials for infrared photodetection, we have developed a high-throughput screening methodology based on high-accuracy r 2 SCAN and HSE calculations in density functional theory. Using this method, we identify ten already synthesized materials between the inverse perovskite family, the barium silver pnictide family, the alkaline pnictide family, and ZnSnAs 2 as top candidates. Among these, ZnSnAs 2 emerges as the most promising candidate due to its experimentally verified band gap of 0.74 eV at 0 K and its cost-effective synthesis through Bridgman growth. BaAgP also shows potential with an HSE-calculated band gap of 0.64 eV, although further experimental validation is required. Lastly, we discover an additional material, Ca 3 BiP, which has not been previously synthesized, but exhibits a promising optical spectra and a band gap of 0.56 eV. The method applied in this work is sufficiently general to screen wider bandgap materials in high-throughput and now extended to narrow-band gap materials.

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

Autonomous phase mapping of gold nanoparticles synthesis with differentiable models of spectral shape

Autonomous experimentation–or self-driving labs–offers a systematic approach to accelerate materials discovery by integrating automated synthesis, characterization, and data-driven decision-making. We present a closed-loop workflow for the on-demand synthesis and structural characterization of colloidal gold nanoparticles, enabling direct mapping from composition to nanoscale structure. Our framework leverages differentiable models of spectral shape to address two central tasks in self-driving labs: (a) phase mapping, or identifying compositional regions with distinct structural behavior; and (b) material retrosynthesis, or optimizing compositions for target structure. Using functional data analysis, we develop a data-driven model with generative pre-training, active learning, and high-throughput experiments to predict spectral responses across composition space. We demonstrate the approach on seed-mediated growth of gold nanoparticles, showcasing its ability to extract design rules, reveal secondary interactions, and efficiently navigate morphology space. Gradient-based optimization of the models enables inverse design, making this a unified platform.

36 MATERIALS SCIENCE↗
DOE OSTI2026

Balancing moisture and oxygen can match the crystallization dynamics of inert halide perovskite processing

Understanding crystallization in ambient environments is essential for scaling the fabrication of halide perovskite solar cells. Antisolvent-free perovskite deposition offers improved compatibility with high-throughput processing but introduces distinct crystallization dynamics relative to the more ubiquitous use of antisolvents in lab-scale perovskite fabrication. These dynamics are driven by interactions between solutes, solvent and the deposition environment. Using in situ wide-angle X-ray scattering during spin-coating and annealing, we demonstrate how relative humidity (RH) and oxygen, can be tuned to drive polytype evolution during ambient crystallization of formamidinium lead iodide to match that of inert synthesis and achieve comparable film and device quality. In an inert (N 2 ) environment, we find that perovskite films follow a well-established 2H → 3C phase transformation with a short period of coexistence of the 4H and 6H phase during heating. During crystallization in dry air (RH 0%), the added presence of oxygen leads to the dominance of 4H intermediate for an extended duration, establishing a 2H → 4H → 3C pathway. Introducing low humidity (RH 10%) suppresses the 4H phase to a short-lived intermediate above 100 °C, facilitating a more direct transition to the desired 3C phase and almost replicating the crystallization behavior observed under inert conditions. Interestingly, films crystallized under RH 10% show a lower onset temperature for the perovskite 3C phase than under N 2 . At higher humidity (RH 40%), the strong interaction of oxygen and moisture with iodoplumbates appears to stabilize higher order polytypes (4H and 6H). Devices fabricated under RH 10% achieve higher efficiency and enhanced stability compared to those produced under inert atmosphere. These findings provide mechanistic insight into crystallization pathways in different environments and provide a framework to transfer processes from inert to ambient conditions. The results highlight the critical role of controlled humidity in tuning antisolvent-free perovskite crystallization for scalable processing.

Hossain, Maimur [Univ. of California, San Diego, C↗
DOE OSTI2025

Discovery and Synthesis of a Family of Boride Altermagnets

Borides are a rich material family. To push the boundaries of borides’ properties and applications into broader fields, we have conducted systematic theoretical and experimental searches for synthesizable phases in ternary borides TM 2 B 2 (T = 3d, M = 4d/5d transition metals). We find that TM 2 B 2 in the FeMo 2 B 2 -type and CoW 2 B 2 -type structures form a large family of stable/metastable materials of 120 members. Among them, we identify 40 materials with stable magnetic solutions. Further, we discover 11 altermagnets in the FeMo 2 B 2 -type structure. So far, boride altermagnets are rare. In these altermagnets, T = Fe or Mn atoms are arranged in parallel T-chains with strong ferromagnetic intrachain couplings and antiferromagnetic interchain couplings. They simultaneously exhibit electronic band spin splitting, typical of ferromagnetism, and zero net magnetization, typical of antiferromagnetism. They also exhibit magnonic band chiral splitting. Both effects originate from the unique altermagnetic symmetries crucially constrained by the nonmagnetic atoms in the structure. Transport properties of relevance to spintronic applications, including the strain-induced spin-splitter effect and anomalous Hall effect, are predicted. An iodine-assisted synthesis method for TM 2 B 2 is developed, using which 7 of the predicted low-energy phases are experimentally synthesized and characterized, including 4 altermagnets. This work expands the realm of borides by offering new opportunities for studying altermagnetism and altermagnons in borides. It also provides valuable insights into the discovery and design of altermagnets. Here, by demonstrating that altermagnets can exist as families sharing a common motif, this work paves a feasible route for discovering altermagnets by elemental substitutions and high-throughput computations.

Chemical structure↗
DOE OSTI2026

Open-Air Manufacturing of Efficient Large-Area Perovskite Solar Cells to Meet Stability and Cost Targets

This SETO-funded project (DE-EE0009516) developed a fully open-air manufacturing pathway for perovskite solar cells and modules, eliminating vacuum-based processing steps while improving device stability. Open-air ultrasonic spray deposition, solution combustion synthesis, rapid thermal processing, and atmospheric plasma curing were developed and optimized for all functional device layers — perovskite absorber, hole transport layers (HTLs), electron transport layers (ETLs), transparent conducting oxides (TCOs), and rear electrodes — without reliance on vacuum. Sprayed organic ETLs preserved perovskite crystal structure and enabled power conversion efficiencies exceeding 20%, and open-air processed TCOs and rear electrodes achieved optoelectronic performance comparable to sputtered alternatives at substantially lower manufacturing cost. Device stability was assessed through accelerated aging protocols aligned with IEC and ISOS standards, combined with high-throughput optical diagnostics that identified key degradation mechanisms and antagonistic interactions among heat, humidity, and illumination stressors. A comprehensive technoeconomic analysis quantified the cost and throughput advantages of open-air manufacturing over conventional vacuum-based processes, identifying vacuum deposition as the dominant cost driver and demonstrating a clear pathway toward the $0.02/kWh target. The project produced five peer-reviewed journal publications, eleven conference presentations, two patents/applications, and five Ph.D. dissertations.

14 SOLAR ENERGY↗
DOE OSTI2025

Exploration of structure-activity relationships for the SARS-CoV-2 macrodomain from shape-based fragment linking and active learning

The macrodomain of severe acute respiratory syndrome coronavirus 2 nonstructural protein 3 is required for viral pathogenesis and is an emerging antiviral target. We previously performed an x-ray crystallography–based fragment screen and found submicromolar inhibitors by fragment linking. However, these compounds had poor membrane permeability and liabilities that complicated optimization. Here, we developed a shape-based virtual screening pipeline—FrankenROCS. We screened the Enamine high-throughput collection of 2.1 million compounds, selecting 39 compounds for testing, with the most potent binding with a 130 μM median inhibitory concentration (IC 50 ). We then paired FrankenROCS with an active learning algorithm (Thompson sampling) to efficiently search the Enamine REAL database of 22 billion molecules, testing 32 compounds with the most potent binding with a 220 μM IC 50 . Further optimization led to analogs with IC 50 values better than 10 μM. This lead series has improved membrane permeability and is poised for optimization. FrankenROCS is a scalable method for fragment linking to exploit synthesis-on-demand libraries.

Science & Technology - Other Topics↗
DOE OSTI2025

Expanding Parameter Space to Enable Low-Temperature Synthesis of Crystalline Indium Phosphide Quantum Dots

Established methods to synthesize indium phosphide quantum dots (QDs) require high temperatures (>180 °C) to make high-quality material for optoelectronic applications. Nonpolar solvent environments are overwhelmingly used in InP QD synthesis to reach the necessary high temperatures and for compatibility with the reactive precursors. In this study, we explored InP QD synthesis in polar aprotic solvent environments to dramatically decrease the temperature required for InP crystallization by imparting ionicity to the precursors and stabilizing charged reaction intermediates. A custom air-free 96- well plate setup was employed to identify key factors impacting low-temperature QD formation, including an increased percentage of polar solvent, carboxylic acid choice, and inclusion of polar additives. Guided by these insights, we developed a synthesis of crystalline, green-emitting InP QDs at 60 °C in a toluene-dimethylformamide mixture. Here's, the QDs withstood established Zn 2+ and HF surface treatments, which increased the photoluminescence quantum yield to 25%. Additionally, we demonstrated the rapid synthesis of quasi-wurtzite InP QDs at room temperature in a polar solvent environment using an acid-free indium myristate precursor.

absorption↗
DOE OSTI2026

Structure prediction of porous organic crystals

In this work, we explore the possibility of applying automated crystal structure prediction to reproduce the experimentally identified metastable porous polymorphs. Using our recently developed High-Throughput Organic Crystal Structure Prediction ( HTOCSP ) framework, we conducted a systematic study on five representative organic crystalline systems including hydrogen-bonded frameworks (HOFs), featured by the presence of significant porosity, in conjunction with different choices of energy models from classical, machine learning force fields, tight binding to density functional theory. Our results suggest that the current structure generation framework, with careful selection of symmetry conditions, is likely to generate rather complex and abundant metastable crystal candidates for porous crystals. In conjunction with the recent advance in universal machine learning force fields, it becomes possible to identify experimental structures as the energetically favorable candidates from a simple energy versus density analysis, thus paving the way for computational design of complex porous materials with the target systems prior to the experimental synthesis and characterization.

36 MATERIALS SCIENCE↗
DOE OSTI2025

FPGA-accelerated SpeckleNN with SNL for real-time X-ray single-particle imaging

We present the implementation of a specialized version of our previously published unified embedding model, SpeckleNN, for real-time speckle pattern classification in X-ray Single-Particle Imaging (SPI), using the SLAC Neural Network Library (SNL) on an FPGA platform. This hardware realization transitions SpeckleNN from a prototypic model into a practical edge solution, optimized for running inference near the detector in high-throughput X-ray free-electron laser (XFEL) facilities, such as those found at the Linac Coherent Light Source (LCLS). To address the resource constraints inherent in FPGAs, we developed a more specialized version of SpeckleNN. The original model, which was designed for broader classification across multiple biological samples, comprised ~5.6 million parameters. The new implementation, while reducing the parameter count to 64.6K (a 98.8% reduction), focuses on maintaining the model's essential functionality for real-time operation, achieving an accuracy of 90%. Furthermore, we compressed the latent space from 128 to 50 dimensions. This implementation was demonstrated on the KCU1500 FPGA board, utilizing 71% of available DSPs, 75% of LUTs, and 48% of FFs, with an average power consumption of 9.4W according to the Vivado post-implementation report. The FPGA performed inference on a single image with a latency of 45.015 microseconds at a 200 MHz clock rate. In comparison, running the same inference on an NVIDIA A100 GPU resulted in an average power consumption of ~73W and an image processing latency of around 400 microseconds. Our FPGA-accelerated version of SpeckleNN demonstrated significant improvements, achieving an 8.9 × speedup and a 7.8 × reduction in power consumption compared to the GPU implementation. Key advancements include model specialization and dynamic weight loading through SNL, which eliminates the need for time-consuming FPGA design re-synthesis, allowing fast and continuous deployment of models (re)trained online. These innovations enable real-time adaptive classification and efficient vetoing of speckle patterns, making SpeckleNN more suited for deployment in XFEL facilities. This implementation has the potential to significantly accelerate SPI experiments and enhance adaptability to evolving experimental conditions.

47 OTHER INSTRUMENTATION↗
DOE OSTI2026

Design-driven optimization of low-cost reagent formulations for reproducible and high-yielding cell-free gene expression

Access to recombinant proteins is vital in basic science and biotechnology research. Cell-free gene expression systems provide one approach to address this need, but widespread utilization remains limited by the cost, complexity, and inconsistency of current platforms. To address these limitations, we carry out a multi-dimensional definitive screening design to reduce the number of reagent components and remove costly secondary energy substrates. From 1,231 different reagent formulations, we discover a simple and reproducible system based on 12 components. The optimized reagent formulation can produce 2.4 ± 0.3 g/L of protein product at the 15-µL scale (~$\$60$/gprotein) and 3.7 ± 0.2 g/L (~$\$39$/gprotein) at the 4-mL scale with oxygen supplementation. This provides an average 95% reduction in cost over previous cell-free reagent formulations. We further show that the optimized reagent formulation can produce nucleoside triphosphates from nitrogenous bases and ribose and that it is robust to failure across batches of cell lysates, users/locations, and in the synthesis of more than 20 different proteins. For example, we demonstrate the production of fifteen therapeutically relevant products, including full-length aglycosylated monoclonal antibodies. We anticipate that our optimized reagent formulation will democratize the use of cell-free systems for protein manufacturing and synthetic biology applications.

Biologics↗
DOE OSTI2026

Non‐Equilibrium Synthesis Methods to Create Metastable and High‐Entropy Nanomaterials

Stabilizing multiple elements within a single phase enables the creation of advanced materials with exceptional properties arising from their complex composition. However, under equilibrium conditions, the Hume–Rothery rules impose strict limitations on solid-state miscibility, restricting combinations of elements with mismatched crystal structures, atomic radii, valence states, or electronegativities. This severely narrows the accessible compositional space for creating new inorganic materials. In this review, we highlight how non-equilibrium synthesis methods, featuring ultrafast heating and quenching, can overcome these thermodynamic barriers, enabling integration of immiscible elements into metastable and high-entropy nanostructures. The resulting materials benefit from both kinetic trapping and stabilization by high configurational entropy, leading to enhanced phase stability. These materials can exhibit unique structural and functional properties that are needed for advancing catalysis, energy storage, thermoelectrics, and sensing. Furthermore, the ability of non-equilibrium methods to generate unconventional compositions and structures expands the material design space dramatically, offering rich datasets for AI-guided materials discovery. When combined with their inherent high-throughput and scalable characteristics, these approaches enable rapid, iterative optimization and accelerate the development and industrial production of next-generation inorganic materials.

high-entropy materials↗
DOE OSTI2025

Bioelectrochemical crossbar architecture screening platform for extracellular electron transfer

Electroactive microbes can serve as living components in bioelectronic devices, where their unique ability to transfer electrons enables applications in sensing, energy conversion, and synthesis, but they remain challenging to engineer because the bioelectrochemical systems (BESs) used for characterization are low throughput. Here, we present a bioelectrochemical crossbar architecture screening platform (BiCASP) that uses stacked and orthogonally arrayed electrodes to enable individual sample selection for characterization in arrayed formats. This device reports on the current generated by electroactive bacteria on the minute timescale, decreasing the time for data acquisition by several orders of magnitude compared to conventional BESs. This device increases the throughput of screening engineered biological components in cells, identifying mutants of the membrane protein wire MtrA in Shewanella oneidensis that retain the ability to support extracellular electron transfer (EET). BiCASP may be integrated with bioelectronics that need directed evolution of electroactive proteins.

Shewanella↗
DOE OSTI2025

Re-directing mixed-feed deconstruction products to hybrid polyesters: Tolerance windows for commodity plastics reconstruction

Solvolysis is a promising strategy for mixed-feed polyester recycling, but little attention has been given to downstream product separations or the impact of using imperfectly separated monomer mixtures in recycled polymer reconstruction. Here, we challenge the traditional need for high-purity monomers in polycondensation synthesis of engineering thermoplastics. Monomer mixtures are derived from catalyzed methanolysis of polyethylene terephthalate (PET), polybutylene terephthalate (PBT), and polybutylene adipate-co-terephthalate (PBAT), with separation scenarios ranging from high (99:1) to low (90:10) purity. We focus on challenging-to-separate products like ethylene glycol and 1,4-butanediol and evaluate tolerance for comonomer incorporation in recycled hybrid polyesters: polybutylene-co-ethylene terephthalate (PBET) and polybutylene ethylene adipate-co-terephthalate (PBEAT). Evaluations are made between “contaminant” monomer incorporation, and the resulting materials’ thermal properties, crystalline structure, tensile toughness, and rheology. Ultimately, we highlight that despite incorporation of contaminant monomer, high-performance hybrid polyesters of PET, PBT, and PBAT are obtained while reducing the strain of high-throughput separations.

36 MATERIALS SCIENCE↗
DOE OSTI2025

Synthetic Accessibility and Sodium Ion Conductivity of the Na8–x A x P2O9 (NAP) High-Temperature Sodium Superionic Conductor Framework

Advancement of solid-state electrolytes (SSEs) for all solid-state batteries typically focuses on modification of a known structural framework to improve conductivity, e.g., cation substitution for an immobile ion or varying the concentration of the mobile ions. Novel frameworks can be disruptive by enabling fast ion conduction aided by different structure and diffusion mechanisms, thereby unlocking optimal conductors with different properties. Herein, we perform a high-throughput survey of a structural framework for sodium ion conduction, Na8–x A x P2O9 (NAP), to understand the family’s thermodynamic stability, synthesizability, and ionic conduction. We show that the parent phase Na4TiP2O9 (NTP) undergoes a structural distortion (with accompanying conductivity transition) due to unstable phonons arising from pseudo-Jahn–Teller mode in the 1D titanium chains. Screening compounds in which Ti is substituted by other metals computationally reveal a number of candidates that are predicted to be low in formation energy and have high predicted ionic conductivities. High-throughput experimental and subsequent methodology optimization trials deliver one new compound, Na4SnP2O9 (NSP). X-ray diffraction (XRD), microscopy, and spectroscopy characterization indicate that the room-temperature structure of NSP is similar to the high-temperature, orthorhombic NTP phase but with some small unresolved structural differences. These uncharacterized structural details are speculated to limit the ion conductivity. Temperature-dependent XRD and electrochemical impedance spectroscopy indicate multiple coupled conductivity–structure transitions at a high temperature. We demonstrate the challenges with synthesis development and a priori identification of promising SSE phases as a major bottleneck in new (energy) materials development.

Chemical reactions↗