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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 1,099 records · Page 61
All sourcesNASA NTRSDOE OSTI
DOE OSTI2021

Hydration‐Induced β‐Sheet Crosslinking of α‐Helical‐Rich Spider Prey‐Wrapping Silk

Abstract Due to its moderate strength (≈700 MPa) and impressive extensibility before breaking (≈60–80%), orb‐weaving spider aciniform (AC) prey‐wrapping silks are actually the toughest of the spider silks but are remarkably understudied. The previous results indicate that native AC silk fibers are an α‐helix rich coiled‐coil/β‐sheet hybrid nanofiber, and that conversion of disordered or helical domains to β‐sheet aggregates is surprisingly minimal and overall β‐sheet content is low (≈15%). In this work, it is demonstrated through scanning electron microscopy that native AC silk fibers undergo matted cross‐linking upon exposure to moisture that increases silk stiffness. The unique molecular mechanism of water‐induced cross‐linking is revealed with solid‐state NMR (SSNMR) methods; water‐induced morphological changes are correlated with an increase in AC silk protein β‐sheet content, and additionally a minor unfolding of coiled‐coil regions is observed. Continued and increased β‐sheet cross‐linking is observed upon application of mechanical shear. The size of these β‐sheet domains to be 4–6 nm using Wide‐Line Separation SSNMR is determined. The observation that merely water treatment can be used to convert a protein‐based material from a flexible/extensible α‐helix‐rich fiber to a rigid crossed‐linked β‐sheet mat is a novel observation that should provide new avenues in bioinspired materials design.

Stengel, Dillan↗
DOE OSTI2024

Design and Synthesis of PtPdNiCoMn High‐Entropy Alloy Electrocatalyst for Enhanced Alkaline Hydrogen Evolution Reaction: A Theoretically Supported Predictive Design Approach

Electrocatalytic hydrogen generation requires a multifunctional electrocatalyst with abundant active sites to drive multielectron transfer reactions. High entropy alloys (HEA) are five or more-elements with high configurational entropy are considered unique materials for next-generation electrocatalysts. Here, in this work, based on new screening guidelines for catalyst selections that combine density-functional theory calculated Gibbs formation-enthalpy with bond length and electronegativity variance, a novel HEA electrocatalyst consisting of five elements, namely, Pt, Pd, Ni, Co, and Mn has been designed. By simple room temperature electrodeposition, the designed catalyst is prepared and its hydrogen evolution reaction (HER) is explored and validated through experimental and theoretical approaches. The HEA demonstrated a superior HER activity with an overpotential of 22.6 mV at -10 mA cm -2 which outperforms Pt/C commercial catalyst. No evident degradation of the material is detected even after 100 hours of continuous operation under high current density. Moreover, the HEA has shown exceptional performance in harsh electrolyte conditions such as in simulated seawater and actual seawater. Remarkably, the density-functional theory calculated Gibbs formation-enthalpy is small (≈0 eV) compared to Pt/C placing the new HEA near the apex of Trasatti's model of Volcano plot, which is also suggestive of superior HER activity.

36 MATERIALS SCIENCE↗
DOE OSTI2024

Electron‐Assisted Generation and Straight Movement of Skyrmion Bubble in Kagome TbMn 6 Sn 6

Abstract Topological magnetic textures are promising candidates as binary data units for the next‐generation memory device. The precise generation and convenient control of nontrivial spin topology at zero field near room temperature endows the critical advantages in skyrmionic devices but is not simultaneously integrated into one material. Here, in the Kagome plane of quantum TbMn 6 Sn 6 , the expedient generation of the skyrmion bubbles in versatile forms of lattice, chain, and isolated one by converging the electron beam, where the electron intensity gradient contributes to the dynamic generation from local anisotropy variation near spin reorientation transition (SRT) is reported. Encouragingly, by utilizing the dynamic shift of the SRT domain interface, the straight movement is actualized with the skyrmion bubble slave to the SRT domain interface forming an elastic composite object, avoiding the usual deflection from the skyrmion Hall effect. The critical contribution of the SRT domain interface via conveniently electron‐assisted heating is further theoretically validated in micromagnetic simulation, highlighting the compatible application possibility in advanced devices.

Li, Zhuolin↗
DOE OSTI2024

In Situ Insights into Cathode Calcination for Predictive Synthesis: Kinetic Crystallization of LiNiO 2 from Hydroxides

Abstract Calcination is a solid‐state synthesis process widely deployed in battery cathode manufacturing. However, its inherent complexity associated with elusive intermediates hinders the predictive synthesis of high‐performance cathode materials. Here, correlative in situ X‐ray absorption/scattering spectroscopy is used to investigate the calcination of nickel‐based cathodes, focusing specifically on the archetypal LiNiO 2 from Ni(OH) 2 . Combining in situ observation with data‐driven analysis reveals concurrent lithiation and dehydration of Ni(OH) 2 and consequently, the low‐temperature crystallization of layered LiNiO 2 alongside lithiated rocksalts. Following early nucleation, LiNiO 2 undergoes sluggish crystallization and structural ordering while depleting rocksalts; ultimately, it turns into a structurally‐ordered layered phase upon full lithiation but remains small in size. Subsequent high‐temperature sintering induces rapid crystal growth, accompanied by undesired delithiation and structural degradation. These observations are further corroborated by mesoscale modeling, emphasizing that, even though calcination is thermally driven and favors transformation towards thermodynamically equilibrium phases, the actual phase propagation and crystallization can be kinetically tuned via lithiation, providing freedom for structural and morphological control during cathode calcination.

36 MATERIALS SCIENCE↗
DOE OSTI2025

Radiation Response of Ga 2 O 3 MOSFETs Probed via Focused Particle Beams

Gallium Oxide (Ga 2 O 3 ), particularly in its β-phase, is attracting lots of interest for high-power and high-voltage electronics due to its wide bandgap, high breakdown field, and thermal stability. This study investigates the radiation response of Ga 2 O 3 Metal-Oxide-Semiconductor Field-Effect Transistors (MOSFETs) under Total Ionizing Dose (TID) and Displacement Damage (DD) conditions, which are critical for applications in radiation environments. Utilizing a dual-beam Focused Ion Beam and Scanning Electron Microscope setup, microscale analysis of radiation effects on individual devices is performed. The findings reveal distinct behaviors under TID and DD + TID conditions, with TID leading to threshold voltage shifts due to trapped charges, while DD results in decreased drive current attributed to increased carrier scattering from lattice defects. Notably, it is demonstrated that the TID effect can be mitigated through dynamic threshold voltage adjustments and that the predicted TID from ions calculated by Monte Carlo simulations overestimates actual TID due to unaccounted charge yield effects. In conclusion, this research enhances the understanding of Ga2O3 MOSFETs' performance in harsh radiation environments, providing insights for the design of robust electronic devices for space and nuclear applications.

MOSFET↗
DOE OSTI2021

A Study of Model-Based Protective Fast-Charging and Associated Degradation in Commercial Smartphone Cells: Insights on Cathode Degradation as a Result of Lithium Depositions on the Anode

The ever expanding mobile consumer electronic market has accelerated the need for safe and efficient fast-charging approaches that improve the overall speed of battery charging without hastened deterioration of the battery performance. Herein, the impact of a resource inexpensive, physics-based, electrochemically optimized fast-charging algorithm (charging time < 2 h) for mobile devices is investigated. A critical difference in the amount and morphology of lithium deposits on the anode for cells fast-charged without an optimized algorithm is observed and found to be the main cause of capacity decay. Furthermore, an in-depth study of the LiCoO 2 cathode regions opposite to pronounced lithium deposits on the anode reveals a “mirroring” phenomenon, i.e., a frozen monoclinic phase, and inactivity to relithiation. In operando hard X-ray absorption spectroscopy reveals that degraded spots on harvested cathodes seem to be activated again and participate in the intercalation process when lithiated at low rates from lithium foil counter electrodes. On the other hand, tests at higher C-rates, closer to the actual fast-charging rate, reveal only negligible oxidation state changes and therefore poor performance.

25 ENERGY STORAGE↗
DOE OSTI2024

Regulating the Third Metal to Design and Engineer Multilayered NiFeM (M: Co, Mn, and Cu) Nanofoam Anode Catalysts for Anion-Exchange Membrane Water Electrolyzers

In this study, alkaline anion-exchange membrane water electrolyzers (AEMWEs) for green hydrogen production have received intensive attention due to their feasibility of using earth-abundant platinum group metal (PGM)-free catalysts. Herein, the third metal is incorporated into NiFe-based catalysts to regulate their electronic structures and morphologies, aiming to achieve sufficient oxygen evolution reaction (OER) activity and performance in AEMWEs. The ternary NiFeM (M: Cu, Co, or Mn) catalysts are featured with multiple layered structures and nanofoam network morphologies, consisting of highly OER-active amorphous Ni-rich oxide shells and electrically conductive metallic alloy cores. The physical and electronic perturbations to the NiFe induced by a third element lead to a fine-tuning of the redox ability of the metal sites at the reaction centers, which breaks the scaling relationship between OH* and O* intermediates at the reaction centers. Thus, the unique structural configuration and electronic regulation simultaneously benefit catalytic activity and performance improvements. These NiFeM nanofoam catalysts demonstrated promising anode performance in actual AEMWEs, comparable to the IrO 2 reference, especially at high current densities. Notably, using various electrolytes (e.g., KOH solution or pure water) for AEMWEs exhibited a different performance trend among studied NiFeM catalysts, likely due to dynamic changes of catalysts under various OER environments.

25 ENERGY STORAGE↗
DOE OSTI2024

Battery Electrolyte Design for Electric Vertical Takeoff and Landing (eVTOL) Platforms

Here, the development of robust and high-performance battery systems is crucial for the advancement of Electric Vertical Takeoff and Landing (eVTOL) vehicles for urban air mobility. This study evaluates the performance of different lithium-ion battery chemistries under Electric Vertical Takeoff and Landing (eVTOL) load profiles. The actual flight data coupled with physical models is used to create discharge profiles for testing on developed lithium-ion cells for eVTOLs. The performance of a standard liquid electrolyte (1.2 M LiPF 6 in EC:EMC), labeled Gen-2, is benchmarked and compared with a fast-charging electrolyte (1.2 M LiFSI in EC:EMC), labeled XFC. Cell analysis involves the use of various techniques, such as impedance spectroscopy, polarization curves, and capacity retention measurements. Capacity retention is stable for both systems over 500 cycles, but unique discharge capacity trends are observed for different mission segments. During the initial takeoff hover stages, Gen-2 electrolytes experience substantial voltage fade, while XFC electrolytes maintain consistent behavior. In general, the Gen-2 electrolyte demonstrated lower discharge overpotentials and higher decay during cycling compared to the XFC electrolyte. This work highlights the complexity of eVTOL battery behavior and provides insights into battery system design, contributing to the advancement of battery energy storage solutions for urban air mobility.

25 ENERGY STORAGE↗
DOE OSTI2023

Exploration of Wire Array Metamaterials for the Plasma Axion Haloscope

A plasma haloscope has recently been proposed as a feasible approach to extend the search for dark matter axions above 10 GHz (≈40 μeV), whereby the microwave cavity in a conventional axion haloscope is supplanted by a wire array metamaterial. Since the plasma frequency of a metamaterial is determined by its unit cell, and is thus a bulk property, a metamaterial resonator of any frequency can be made arbitrarily large, in contrast to a microwave cavity which incurs a steep penalty in volume with increasing frequency. To assess the actual potential of this concept as a practical dark matter haloscope, the basic properties of wire array metamaterials have been investigated through an extensive series of S 21 measurements in the 10 GHz range. This report presents some new systematics of wire array metamaterials themselves including the approach to full plasmonic behavior, the applicability of the semianalytic theory of Belov, and estimates of the loss term which bode favorably for the plasmonic haloscope application. This present work constitutes the first precision test of the semianalytic theory of Belov et al., for which the predicted plasma frequency agrees with the experimental value at the 0.1% level.

46 INSTRUMENTATION RELATED TO NUCLEAR SCIENCE AND ↗
DOE OSTI2020

An Active‐Site Sulfonate Group Creates a Fast Water Oxidation Electrocatalyst That Exhibits High Activity in Acid

Abstract The storage of solar energy in chemical bonds will depend on pH‐universal catalysts that are not only impervious to acid, but actually thrive in it. Whereas other homogeneous water oxidation catalysts are less active in acid, we report a catalyst that maintained high electrocatalytic turnover frequency at pH values as low as 1.1 and 0.43 ( k cat =1501±608 s −1 and 831±254 s −1 , respectively). Moreover, current densities, related to catalytic reaction rates, ranged from 15 to 50 mA cm −2 mM −1 comparable to those reported for state‐of‐the‐art heterogeneous catalysts and 30 to 100 times greater than those measured for two prominent literature homogeneous catalysts at pH 1.1 and 0.43. The catalyst also exhibited excellent durability when a chemical oxidant was used (Ce IV , 7400 turnovers, TOF 0.88 s −1 ). Preliminary computational studies suggest that the unusual active‐site sulfonate group acts a proton relay even in strong acid, as intended.

Nash, Aaron G.↗
DOE OSTI2023

Toward Complete Transformation of Sodium Polysulfides by Regulating the Second-Shell Coordinating Environment of Atomically Dispersed Fe

Room temperature sodium-sulfur (RT Na-S) batteries are highly competitive as potential energy storage devices. Nevertheless, their actually achieved reversible capacities are far below the theoretical value due to incomplete transformation of polysulfides. Herein, atomically dispersed Fe-N/S active center by regulating the second-shell coordinating environment of Fe single atom is proposed. The Fe-N4S2 coordination structure with enhanced local electronic concentration around the Fermi level is revealed via synchrotron radiation X-ray absorption spectroscopy (XAS) and theoretical calculations, which can not only significantly promote the transformation kinetics of polysulfides, but induce uniform Na deposition for dendrite-free Na anode. Here as a result, the obtained S cathode delivers a high initial reversible capacity of 1590 mAh g-1, nearly the theoretical value. Here this work opens up a new avenue to facilitate the complete transformation of polysulfides for RT Na-S batteries.

25 ENERGY STORAGE↗
DOE OSTI2020

An Active–Site Sulfonate Group Creates a Fast Water Oxidation Electrocatalyst That Exhibits High Activity in Acid

The storage of solar energy in chemical bonds will depend on pH–universal catalysts that are not only impervious to acid, but actually thrive in it. Whereas other homogeneous water oxidation catalysts are less active in acid, we report a catalyst that maintained high electrocatalytic turnover frequency at pH values as low as 1.1 and 0.43 (k cat = 1501±608 s –1 and 831±254 s –1 , respectively). Moreover, current densities, related to catalytic reaction rates, ranged from 15 to 50 mA cm –2 mM –1 comparable to those reported for state–of–the–art heterogeneous catalysts and 30 to 100 times greater than those measured for two prominent literature homogeneous catalysts at pH 1.1 and 0.43. The catalyst also exhibited excellent durability when a chemical oxidant was used (Ce IV , 7400 turnovers, TOF 0.88 s –1 ). Here, preliminary computational studies suggest that the unusual active–site sulfonate group acts a proton relay even in strong acid, as intended.

14 SOLAR ENERGY↗
DOE OSTI2023

Toward Complete Transformation of Sodium Polysulfides by Regulating the Second–Shell Coordinating Environment of Atomically Dispersed Fe

Room temperature sodium-sulfur (RT Na-S) batteries are highly competitive as potential energy storage devices. Nevertheless, their actually achieved reversible capacities are far below the theoretical value due to incomplete transformation of polysulfides. Herein, atomically dispersed Fe-N/S active center by regulating the second-shell coordinating environment of Fe single atom is proposed. The Fe–N 4 S 2 coordination structure with enhanced local electronic concentration around the Fermi level is revealed via synchrotron radiation X-ray absorption spectroscopy (XAS) and theoretical calculations, which can not only significantly promote the transformation kinetics of polysulfides, but induce uniform Na deposition for dendrite-free Na anode. As a result, the obtained S cathode delivers a high initial reversible capacity of 1590 mAh g –1 , nearly the theoretical value. Finally, this work opens up a new avenue to facilitate the complete transformation of polysulfides for RT Na-S batteries.

25 ENERGY STORAGE↗
DOE OSTI2024

NuQKD: A Modular Quantum Key Distribution Simulation Framework for Engineering Applications

Abstract An experimental Quantum Key Distribution (QKD) implementation requires advanced costly hardware, unavailable in most research environments, making protocol testing and performance evaluation complicated. This has been a major motivation for the development of QKD simulation frameworks, to allow researchers to obtain insight before proceeding into practical implementations. Several simulators have been introduced over the recent years. However, only four are publicly available, only one of which models equipment imperfections. Currently, no open‐source simulator includes all following capabilities: channel attenuation modelling, equipment imperfections and effects on key rates, estimation of elapsed time during classical and quantum‐ channel processes, use of truly random binary sequences for qubits and measurement bases, shared ‐bit fraction customization. In this paper, we present NuQKD, an open‐ source modular, intuitive simulator, featuring all the above capabilities. NuQKD establishes communication between two computer terminals, accepts custom user inputs (iterations, raw key size, attacker interception rate etc.) and evaluates the sifted key, Quantum Bit Error Rate (QBER), elapsed communication time, and more. NuQKD capabilities include optical fiber and free ‐space simulation, modeling of equipment/channel imperfections, bitstrings from True Random Number Generators, decoy‐state protocol support, and automated evaluation of performance metrics. We expect NuQKD to enable convenient and accurate representation of actual experimental conditions.

Gkouliaras, Konstantinos↗
DOE OSTI2020

Effect of melting processes on the structure and precipitation of a heavy rainstorm in Beijing

Abstract Beijing and its surrounding areas experienced a torrential rainstorm from July 21 to 22, 2012. Previous studies have shown that melting was the main rainwater source in this process. In this paper, melting conversion processes were set to zero (NPMLT test) to analyze the effect of microphysical processes on the structure and precipitation of the convective system. The results showed that without the melting processes, the wind shear at the 700 hPa level decreased, and the wind field in Beijing and its surrounding areas changed. The cold front system moved faster, and the rainfall amount only reached the low rain level, much lower than that during the actual rainstorm. The hydrometeors sources had apparently changed. Though the latent heat release was large and little latent heat absorption occurred in the NPMLT test, the net latent heat did not affect the development of the convective system, and the precipitation was low. Therefore, microphysical processes greatly influence precipitation and convective system.

Guo, Chunwei↗
DOE OSTI2020

Using waste CO 2 from corn ethanol biorefineries for additional ethanol production: life‐cycle analysis

Abstract Corn ethanol plants generate high‐purity carbon dioxide (CO 2 ) while producing ethanol. If that CO 2 could be converted into ethanol by carbon capture and utilization technologies it would be possible to increase ethanol production more than 37% without additional corn grain inputs. Gas fermentation processes use microbes to convert carbon‐containing gases into ethanol and so have the potential to be used with the CO 2 from biorefineries for this purpose. However, as CO 2 utilization technologies for converting thermodynamically stable CO 2 are typically energy intensive, it is necessary to evaluate the related life‐cycle greenhouse gas (GHG) emissions (carbon intensities or CIs) to see whether there are actual emission reduction benefits. In this study, we evaluate the CIs of ethanol produced from high‐purity CO 2 in corn ethanol plants by gas fermentation plus electrochemical reduction. Our analysis shows that the sources of electricity and hydrogen are key drivers of CO 2 ‐based ethanol's GHG emissions. With wind electricity, the design cases show the potential of near‐zero CI ethanol (1.1 g CO 2 e/MJ), but that can increase to up to 331–531 g CO 2 e/MJ when today's U.S. Midwest electricity mix is used. To avoid the renewable electricity intermittency issue, we considered a power purchase agreement option using wind electricity 40% of the time and using the regional mix for the rest, which provides a 42% GHG emission reduction from the CI of gasoline. © 2020 The Authors and UChicago Argonne, LLC, Operator of Argonne National Laboratory. Biofuels, Bioproducts and Biorefining published by Society of Chemical Industry and John Wiley & Sons, Ltd.

09 BIOMASS FUELS↗
DOE OSTI2021

Ensemble modeling of watershed-scale hydrologic effects of short-rotation woody crop production

Short-rotation woody crop (SRWC) production involves a set of silvicultural practices that aim to produce large volumes of biomass over relatively short time frames. The area over which these practices are employed is likely to increase in the coming decades as the demand for bioenergy increases, but the potential effects of this change in land management, including the hydrologic effects, are largely unknown. Here we outline the results from an ensemble modeling study that was developed to forecast the range of potential hydrological responses to the implementation of SRWC production over areas that are large (>1000 ha) relative to the size of individual clearcuts. The three models, SWAT, MIKE-SHE, and Envision-SRS, a physically based model designed to represent watersheds with dynamic land cover, represent a range of simulation tools that include hydrological response to landcover change. Results suggest that SRWC production will affect the hydrologic balance, primarily through changes in the volume of transpired water associated with the rapidly growing young stands. In particular, average annual actual evapotranspiration (ET) rates tend to decline under SRWC production in response to the less mature vegetation. These reductions in ET are balanced in the hydrological cycle through elevated groundwater recharge, expressed in the model results as elevated annual stream discharge.

09 BIOMASS FUELS↗