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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 181 records · Page 10
All sourcesNASA NTRSDOE OSTI
DOE OSTI2024

Alloying Effects on the Transport Properties of Refractory High-entropy Alloys

Additive Manufacturing (AM) has opened new frontiers for the design of refractory high-entropy alloys (HEAs) for high-temperature applications. The thermal conductivity of the AM feedstock is among the most important thermo-physical properties that control the melting and solidification process. Despite its significance, there remains a notable gap in both computational and experimental research concerning the thermal conductivity of HEAs. Here, we use density functional theory (DFT) to systematically investigate the alloying effects on the transport properties of Ti-Cr-Mo-W-V-Nb-Ta RHEAs, including electrical and thermal conductivities and Seebeck coefficient. The relaxation time of charge carriers is a key underlying parameter determining thermal conductivity that is exceedingly challenging to predict from first principles alone, and we thus follow the approach by Mukherjee, Satsangi, and Singh [Chem Mater 32, 6507 (2022)] to optimize the relaxation time for RHEAs. Here we validated thermal conductivity predictions on elemental solids, binary and ternary alloys, and RHEAs and compared them against thermodynamic (CALPHAD) predictions and our experiments with good correlations. To understand observed trends in thermal conductivity, we assessed the phase stability, electronic structure, phonon, and intrinsic- and tensile strength of down-selected RHEAs. Our electronic structure and phonon results connect well with the observed compositional trends for thermal transport in RHEAs. Our DFT assessment and CALPHAD predictions provide a unique design guide for RHEAs with tailored thermal conductivity, a critical consideration for AM and thermal-management applications.

36 MATERIALS SCIENCE↗
DOE OSTI2024

Generative $β$-hairpin design using a residue-based physicochemical property landscape

De novo peptide design is a new frontier that has broad application potential in the biological and biomedical fields. Most existing models for de novo peptide design are largely based on sequence homology that can be restricted based on evolutionarily derived protein sequences and lack the physicochemical context essential in protein folding. Generative machine learning for de novo peptide design is a promising way to synthesize theoretical data that are based on, but unique from, the observable universe. In this study, we created and tested a custom peptide generative adversarial network intended to design peptide sequences that can fold into the -hairpin secondary structure. This deep neural network model is designed to establish a preliminary foundation of the generative approach based on physicochemical and conformational properties of 20 canonical amino acids, for example, hydrophobicity and residue volume, using extant structure-specific sequence data from the PDB. The beta generative adversarial network model robustly distinguishes secondary structures of hairpin from α helix and intrinsically disordered peptides with an accuracy of up to 96% and generates artificial -hairpin peptide sequences with minimum sequence identities around 31% and 50% when compared against the current NCBI PDB and nonredundant databases, respectively. These results highlight the potential of generative models specifically anchored by physicochemical and conformational property features of amino acids to expand the sequence-to-structure landscape of proteins beyond evolutionary limits.

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗
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

Record acceleration of the two-dimensional Ising model using a high-performance wafer-scale engine

The versatility and wide-ranging applicability of the Ising model, originally introduced to study phase transitions in magnetic materials, have made it a cornerstone in statistical physics and a valuable tool for evaluating the performance of emerging computer hardware. Here, we present a novel implementation of the two-dimensional Ising model on Cerebras Wafer-Scale Engine (WSE) – a revolutionary processor that is opening new frontiers in computing. In our deployment of the checkerboard algorithm, we optimized the Ising model to take advantage of the unique WSE architecture. Specifically, we employed a compressed bit representation storing 16 spins on each int16 word, and efficiently distributed the spins over the processing units enabling seamless weak scaling and limiting communications to only immediate neighboring units. Our implementation can handle up to 754 simulations in parallel, achieving an aggregate of over 61.8 trillion flip attempts per second for Ising models with up to 200 million spins. This represents a gain of up to 148 times over previously reported single-devices with a highly optimized implementation on NVIDIA V100 and up to 88 times in productivity compared to NVIDIA H100. Our findings highlight the significant potential of the WSE in scientific computing, particularly in the field of materials modeling.

Ising model↗
DOE OSTI2020

A pair of metal organic framework (MOF)-derived oxygen reduction reaction (ORR) and oxygen evolution reaction (OER) catalysts for zinc-air batteries

Metal organic frameworks (MOFs) are amazing precursors for the development of functional catalysts due to their ability of being modified both structurally and in terms of composition. Here this work presents a pair of MOF - derived oxygen reduction reaction (ORR) and oxygen evolution reaction (OER) catalysts for the advancement of zinc-air batteries. Zeolitic imidazolate frameworks (ZIF) are known as ideal materials to create doped carbons. Combining with a sacrificial tellurium template, we have developed a “pseudo-carbon nanotube” with a ZIF-8 that is doped with a mixture of zinc, cobalt, and iron. The resulting mixed-metal doped porous carbon nanotubes (CoFeZn@pCNT) show excellent catalytic activity for ORR with a half-way ORR potential (E 1/2 ) of 0.87 V vs. RHE (reverse hydrogen electrode). Iridium-based catalysts are known as the best option for OER so far, but it is not viable for practical applications due to cost restrictions. Previous research into alternative catalysts has focused on metal oxides with first-row transition metals. Metal sulfides provide superior conductivity compared to metal oxides and are a new frontier in the search for affordable, active, and stable OER catalysts. By combining cobalt, iron, and nickel into a MOF structure (ZIF-67), followed by a sulfurization process, a MOF-derived mixed-metal sulfide catalyst (FeCoNi–S@ZIF) has been developed in this study. The resulting catalysts show an onset OER potential of 1.65 V vs. RHE at 10 mA cm -2 and exhibit remarkable stability for the operation of zinc-air batteries.

25 ENERGY STORAGE↗
DOE OSTI2024

Durability enhancement of all-solid-state electrochromic devices by adjusting the charge density ratio between electrochromic and counter electrode layers

Here, owing to an increase in global warming, smart-window devices based on charge-balanced electrochromic devices (ECDs), which exhibit high potential to increase the thermal efficiency of buildings, have gained prominence. However, studies on the fabrication and cycling stability of charge-balanced ECDs are scarce. In this study, WO 3 and NiO x films were deposited on indium-tin-oxide (ITO)-coated glass substrates by reactive direct-current magnetron sputtering, and the deposition time was varied to control the thickness and charge density of the thin films. Subsequently, the NiO x /ITO/glass and WO 3 /ITO/glass substrates were laminated with a Li-based polymeric electrolyte to fabricate all-solid-state ECDs comprising electrochromic (EC) and counter-electrode (CE) layers in charge-density ratios of 12.6, 6.4, 2.3, and 1.1. Changes in the electrochromic properties, device-layer microstructure, crystal structure, and elemental composition of the as-constructed ECDs before and after degradation were investigated to understand the influence of the charge-density ratio of the EC and CE layers on the long-term durability of ECDs. Increasing the charge-density ratio decreased the cycling stability of the device owing to changes in the microstructure and crystal structure of the NiO x layer in the microstructural deep-trap sites. Among all the ECDs, those comprising EC and CE layers with similar charge densities showed the most stable optical modulation and highest long-term durability. Finally, based on the aforementioned results, a degradation mechanism for charge-imbalanced all-solid-state ECDs was proposed. This study is expected to open new frontiers in designing optimal-performance electrochemical devices with a wide variety of potential applications.

14 SOLAR ENERGY↗
DOE OSTI2022

Efficient microwave absorption with V n+1 C n T x MXenes

The availability of MXenes and other two-dimensional conductive nanomaterials with tunable surface chemistry has reshaped the field of electromagnetic protection. However, the high electrical conductivity and low dielectric loss of titanium-based MXenes lead to strong reflection of electromagnetic waves, even when combined with polymers to form composites. Here, we report on the ability of vanadium-based MXenes to provide broadband microwave absorption. Polyurethane composites with ~2 wt % V n+1 C n T x can absorb 90% of electromagnetic waves covering the entire X band. In addition, pure V n+1 C n T x films of submicrometer thickness can provide effective electromagnetic interference shielding. The free electron transport, surface terminations, native defects, and layers arrangement in composites have profound effects on electronic and dielectric properties of V n+1 C n T x MXenes. This study points toward a new frontier for development of thin and highly absorbing MXene-based electromagnetic protection materials.

77 NANOSCIENCE AND NANOTECHNOLOGY↗
DOE OSTI2020

Exploring Plasmonic Photocatalysis via Single-Molecule Reaction Imaging

Plasmonic photocatalysis has emerged as a new frontier in heterogeneous catalysis due to its promise in harvesting light to drive reactions. Yet many mechanistic aspects remain to be unambiguously defined. Using single-molecule fluorescence imaging, Li et al. studied a fluorogenic and plasmon-enhanced reaction, amplex red oxidation, on single Au nanorods at subturnover resolution and under operando conditions. Both the rate-determining step and its activation energy were identified from the multiple elemental reactions. Here, the results provide insights into the mechanism of plasmonic photocatalysis that may help the rational design of heterogeneous catalysts.

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

Scalable Bottom-Up Synthesis of Nanoporous Hexagonal Boron Nitride ( h -BN) for Large-Area Atomically Thin Ceramic Membranes

Nanopores embedded within monolayer hexagonal boron nitride (h-BN) offer possibilities of creating atomically thin ceramic membranes with unique combinations of high permeance (atomic thinness), high selectivity (via molecular sieving), increased thermal stability, and superior chemical resistance. However, fabricating size-selective nanopores in monolayer h-BN via scalable top-down processes remains nontrivial due to its chemical inertness, and characterizing nanopore size distribution over a large area remains extremely challenging. Here, we demonstrate a facile and scalable approach of exploiting the chemical vapor deposition (CVD) process temperature to enable direct incorporation of subnanometer/nanoscale pores into the monolayer h-BN lattice, in combination with manufacturing compatible polymer casting to fabricate centimeter-scale nanoporous atomically thin ceramic membranes. We leverage diffusive transport of analytes including size-selective Ficoll sieving to characterize subnanometer-scale and nanoscale defects that manifest as pores in centimeter-scale h-BN membranes, overcoming previous limitations in large-area characterization of nanoscale defects in h-BN. Our approach opens a new frontier to advance atomically thin membranes to 2D ceramic materials, such as h-BN via facile and direct formation of nanopores, for size-selective separations.

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗
DOE OSTI2021

Characterization of Americium and Curium Complexes with the Protein Lanmodulin: A Potential Macromolecular Mechanism for Actinide Mobility in the Environment

Anthropogenic radionuclides, including long-lived heavy actinides such as americium and curium, represent the primary long-term challenge for management of nuclear waste. The potential release of these wastes into the environment necessitates understanding their interactions with biogeochemical compounds present in nature. Here, we characterize the interactions between the heavy actinides, Am 3+ and Cm 3+ , and the natural lanthanide-binding protein, lanmodulin (LanM). LanM is produced abundantly by methylotrophic bacteria, including Methylorubrum extorquens, that are widespread in the environment. We determine the first stability constant for an Am 3+ -protein complex (Am 3 LanM) and confirm the results with Cm 3 LanM, indicating a ~5-fold higher affinity than that for lanthanides with most similar ionic radius, Nd 3+ and Sm 3+ , and making LanM the strongest known heavy actinide-binding protein. The protein’s high selectivity over 243 Am’s daughter nuclide 239 Np enables lab-scale actinide-actinide separations as well as provides insight into potential protein-driven mobilization for these actinides in the environment. The luminescence properties of the Cm 3+ -LanM complex, and NMR studies of Gd 3+ -LanM, reveal that lanmodulin-bound f-elements possess two coordinated solvent molecules across a range of metal ionic radii. Finally, we show under a wide range of environmentally relevant conditions that lanmodulin effectively outcompetes desferrioxamine B, a hydroxamate siderophore previously proposed to be important in trivalent actinide mobility. Overall, these results suggest that natural lanthanide-binding proteins such as lanmodulin may play important roles in speciation and mobility of actinides in the environment; it also suggests that protein-based biotechnologies may provide a new frontier in actinide remediation, detection, and separations.

38 RADIATION CHEMISTRY, RADIOCHEMISTRY, AND NUCLEA↗
DOE OSTI2021

A new hypothesis for the origin of Amazonian Dark Earths

Amazonian Dark Earths (ADEs) are unusually fertile soils characterised by elevated concentrations of microscopic charcoal particles, which confer their distinctive colouration. Frequent occurrences of pre-Columbian artefacts at ADE sites led to their ubiquitous classification as Anthrosols (soils of anthropic origin). However, it remains unclear how indigenous peoples created areas of high fertility in one of the most nutrient-impoverished environments on Earth. Here, we report new data from a well-studied ADE site in the Brazilian Amazon, which compel us to reconsider its anthropic origin. The amounts of phosphorus and calcium—two of the least abundant macronutrients in the region—are orders of magnitude higher in ADE profiles than in the surrounding soil. The elevated levels of phosphorus and calcium, which are often interpreted as evidence of human activity at other sites, correlate spatially with trace elements that indicate exogenous mineral sources rather than in situ deposition. Stable isotope ratios of neodymium, strontium, and radiocarbon activity of microcharcoal particles also indicate exogenous inputs from alluvial deposition of carbon and mineral elements to ADE profiles, beginning several thousands of years before the earliest evidence of soil management for plant cultivation in the region. Our data suggest that indigenous peoples harnessed natural processes of landscape formation, which led to the unique properties of ADEs, but were not responsible for their genesis. If corroborated elsewhere, this hypothesis would transform our understanding of human influence in Amazonia, opening new frontiers for the sustainable use of tropical landscapes going forward.

54 ENVIRONMENTAL SCIENCES↗
DOE OSTI2024

Magnetically propagating Hund’s exciton in van der Waals antiferromagnet NiPS3

Abstract Magnetic van der Waals (vdW) materials have opened new frontiers for realizing novel many-body phenomena. Recently NiPS 3 has received intense interest since it hosts an excitonic quasiparticle whose properties appear to be intimately linked to the magnetic state of the lattice. Despite extensive studies, the electronic character, mobility, and magnetic interactions of the exciton remain unresolved. Here we address these issues by measuring NiPS 3 with ultra-high energy resolution resonant inelastic x-ray scattering (RIXS). We find that Hund’s exchange interactions are primarily responsible for the energy of formation of the exciton. Measuring the dispersion of the Hund’s exciton reveals that it propagates in a way that is analogous to a double-magnon. We trace this unique behavior to fundamental similarities between the NiPS 3 exciton hopping and spin exchange processes, underlining the unique magnetic characteristics of this novel quasiparticle.

75 CONDENSED MATTER PHYSICS, SUPERCONDUCTIVITY AND↗
DOE OSTI2026

Many-body entanglement in solid-state emitters

The preparation and control of quantum states lie at the heart of quantum information science. Recent advances in solid-state quantum emitters (QEs) and nanophotonics have transformed the landscape of quantum photonic technologies, enabling scalable generation of quantum states of light and matter. A new frontier in solid-state quantum photonics is the engineering of many-body interactions between QEs and photons to achieve robust coherence and controllable many-body entanglement. These entangled states, including photonic graph and cluster states, superradiant emission and emergent quantum phases, are promising for quantum computation, sensing and simulation. However, intrinsic inhomogeneities and decoherence in solid-state platforms pose considerable challenges in realizing such complex entangled states. This Review provides an overview of fundamental many-body interactions and dynamics at the light–matter interfaces of solid-state QEs and discusses recent advances in mitigating decoherence and harnessing robust many-body coherence.

36 MATERIALS SCIENCE↗
DOE OSTI2026

Efficiency-optimized relativistic plasma harmonics for extreme fields

Bright harmonic radiation from relativistically oscillating laser plasmas offers a direct route for generating extreme electromagnetic fields. Theory predicts that under optimized conditions, the plasma medium can support strong spatiotemporal compression of laser energy in a coherent harmonic focus (CHF), delivering intensity boosts many orders of magnitude greater than the incident driving laser pulse. Although diffraction-limited performance (spatial compression) and attosecond phase locking (temporal compression) have been demonstrated experimentally, efficient coupling of relativistically intense laser pulse energy into the emitted harmonic cone has not been realized so far. Here we demonstrate that this highly nonlinear interaction can be tailored to deliver the maximum conversion efficiencies predicted from simulations. By fine-tuning the temporal profile of the driving laser on sub-picosecond (<10 −12 s) timescales, energies >9 mJ between the 12th and 47th harmonics are observed. These results are in agreement with the theoretically expected efficiency dependence on harmonic order, verifying that optimal conditions have been achieved in the generation process. This is the important final element required to achieve the expected intensity boosts from a CHF in experiments. Although obtaining spatiotemporal compression and optimal efficiency simultaneously remains challenging, the path to realizing extreme optical field strengths approaching the critical field of quantum electrodynamics (the Schwinger limit at >10 16 V cm −1 or >10 29 W cm −2 ) is now open, permitting all-optical studies of the quantum vacuum and new frontiers for intense attosecond science.

High-harmonic generation↗
DOE OSTI2020

Generation of megatesla magnetic fields by intense-laser-driven microtube implosions

A microtube implosion driven by ultraintense laser pulses is used to produce ultrahigh magnetic fields. Due to the laser-produced hot electrons with energies of mega-electron volts, cold ions in the inner wall surface implode towards the central axis. By pre-seeding uniform magnetic fields on the kilotesla order, the Lorenz force induces the Larmor gyromotion of the imploding ions and electrons. Due to the resultant collective motion of relativistic charged particles around the central axis, strong spin current densities of ~ peta-ampere/cm 2 are produced with a few tens of nm size, generating megatesla-order magnetic fields. The underlying physics and important scaling are revealed by particle simulations and a simple analytical model. The concept holds promise to open new frontiers in many branches of fundamental physics and applications in terms of ultrahigh magnetic fields.

71 CLASSICAL AND QUANTUM MECHANICS, GENERAL PHYSIC↗
DOE OSTI2020

Atomically dispersed palladium catalyses Suzuki–Miyaura reactions under phosphine-free conditions

Single-atom catalysts have emerged as a new frontier in catalysis science. However, their applications are still limited to small molecule activations in the gas phase, the classic organic transformations catalyzed by single-atom catalysts are still rare. Here, we report the use of a single-atom Pd catalyst for the classic Suzuki–Miyaura carbon–carbon coupling reaction under phosphine-free and open-air conditions at room temperature. The single-atom Pd catalyst is prepared through anchoring Pd on bimetal oxides (Pd-ZnO-ZrO 2 ). The significant synergetic effect of ZnO and ZrO 2 is observed. The catalyst exhibits high activity and tolerance of a wide scope of substrates. Characterization demonstrates that Pd single atoms are coordinated with two oxygen atoms in Pd-ZnO-ZrO 2 catalyst. The catalyst can be fabricated on a multi-gram scale using a simple in situ co-precipitation method, which endows this catalytic system with great potential in practical applications.

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗
DOE OSTI2020

Extended experimental inferential structure determination method in determining the structural ensembles of disordered protein states

Proteins with intrinsic or unfolded state disorder comprise a new frontier in structural biology, requiring the characterization of diverse and dynamic structural ensembles. Here we introduce a comprehensive Bayesian framework, the Extended Experimental Inferential Structure Determination (X-EISD) method, which calculates the maximum log-likelihood of a disordered protein ensemble. X-EISD accounts for the uncertainties of a range of experimental data and back-calculation models from structures, including NMR chemical shifts, J-couplings, Nuclear Overhauser Effects (NOEs), paramagnetic relaxation enhancements (PREs), residual dipolar couplings (RDCs), hydrodynamic radii (R h ), single molecule fluorescence Förster resonance energy transfer (smFRET) and small angle X-ray scattering (SAXS). We apply X-EISD to the joint optimization against experimental data for the unfolded drkN SH3 domain and find that combining a local data type, such as chemical shifts or J-couplings, paired with long-ranged restraints such as NOEs, PREs or smFRET, yields structural ensembles in good agreement with all other data types if combined with representative IDP conformers.

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

Terahertz 2D coherent spectroscopy for probing and controlling multicorrelations in quantum matter

Terahertz 2D coherent spectroscopy (THz-2DCS) is an emerging technique that brings multidimensional resolution to the ultrafast spectral–temporal dynamics of non-equilibrium quantum phases of matter, enabling new capabilities for precise coherent control in many-body dynamics and multiorder correlations. Here, by mapping and disentangling complex excitation and detection pathways across distinct time and frequency dimensions, THz-2DCS provides a form of coherence tomography of light-induced quantum matter — revealing multiquantum coherences, separating nonlinear response functions and capturing collective modes and quantum kinetics on ultrafast THz timescales. This Perspective discusses the technical capabilities of THz-2DCS, provides a comparison to other multidimensional and coherent transient spectroscopies and looks ahead towards opportunities for advancing THz-2DCS instrumentation and experimental strategies towards new frontier discoveries.

Huang, Chuankun [Ames Laboratory (AMES), Ames, IA ↗