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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 1,207 records · Page 67
All sourcesNASA NTRSDOE OSTI
DOE OSTI2023

Facile and dynamic cleavage of every iron–sulfide bond in cuboidal iron–sulfur clusters

Nature employs weak-field metalloclusters to support a wide range of biological processes. The most ubiquitous metalloclusters are the cuboidal Fe–S clusters, which are comprised of Fe sites with locally high-spin electronic configurations. Such configurations enhance rates of ligand exchange and imbue the clusters with a degree of structural plasticity that is increasingly thought to be functionally relevant. Here, we examine this phenomenon using isotope tracing experiments. Specifically, we demonstrate that synthetic [Fe 4 S 4 ] and [MoFe 3 S 4 ] clusters exchange their Fe atoms with Fe 2+ ions dissolved in solution, a process that involves the reversible cleavage and reformation of every Fe–S bond in the cluster core. This exchange is facile—in most cases occurring at room temperature on the timescale of minutes—and documented over a range of cluster core oxidation states and terminal ligation patterns. In addition to suggesting a highly dynamic picture of cluster structure, these results provide a method for isotopically labeling pre-formed clusters with spin-active nuclei, such as 57 Fe. Such a protocol is demonstrated for the radical S -adenosyl- l -methionine enzyme, RlmN.

Science & Technology - Other Topics↗
DOE OSTI2025

AUTOIGNITION DELAY TIMES FOR REFORMATE GAS MIXTURES FROM METHANE GAS ENGINES

Methane slip is a prominent issue in natural gas reciprocating engines that are used in transportation and marine applications. The incomplete combustion that results in methane slip can be resolved with the introduction of hydrogen within the combustion mixture to improve methane oxidation and further enable combustion within the engine crevices where methane has previously remained unreacted. Steam methane reforming (SMR) is a common method used to produce hydrogen and can be used to design an onboard device to reduce methane slip from reciprocating engines. The development of this reformer device requires the validation of high-fidelity chemical kinetic models at the low temperatures of the crevice volumes of these engines. In this work, auto-ignition data is obtained using a shock tube at lean (φ—0.714 or λ—1.4) and stoichiometric (φ, λ = 1) equivalence ratios spanning a temperature range of 1042–1234 K at the 80-bar operating pressure of the test engine. Blends of methane, hydrogen, and reformate products from the SMR reaction are shock-heated in synthetic air, with the ignition delay time measured using an OH* chemiluminescence detector at 310 nm and a CH* detector at 430 nm. The experimental results are compared to several state-of-the-art chemical kinetic mechanisms from the literature. In general, most of the mechanisms show very good agreement with experiments at higher temperatures, with simulation results showing little deviation from experiments at lower temperatures. A sensitivity analysis was conducted, and the results reveal that the reaction H2 + CH3O2 = H + CH3O2H has a very significant role in determining low-temperature ignition delay times (IDTs) of SMR mixtures. These findings provide valuable insights into the chemical kinetics governing methane reformate combustion and contribute to the optimization of onboard reformer designs aimed at mitigating methane slip in natural gas-fueled engines.

Fraze, Matthew↗
DOE OSTI2026

Development of an Unbiased Future Solar Dataset for Solar Resource Adequacy Research Over CONUS

A high-resolution, long-term solar dataset is essential for capturing the variability of solar energy resources and informing strategies to ensure grid reliability and resilience in systems with high levels of solar energy integration. This study focuses on generating unbiased, high-resolution projections of solar irradiance through a statistical downscaling framework, using Earth system model (ESM) simulations obtained from the North American Coordinated Regional Climate Downscaling Experiment (NA-CORDEX). The National Solar Radiation Database (NSRDB) is used to calibrate statistical downscaling models. The newly developed dataset provides solar irradiance, surface air temperature, and surface wind speed at 4-km and hourly resolutions across the contiguous United States (CONUS), based on two future scenarios (RCP4.5 and RCP8.5). This study outlines key steps in developing the high-resolution future solar dataset, including (1) regridding ESM data to a common 20-km resolution grid, (2) correcting ESM biases using the NSRDB, and (3) applying temporal and spatial downscaling methods to generate high-resolution (4-km, hourly) solar projections. Preliminary results indicate that downscaled projections (4-km) captured reasonable spatial patterns when compared to observations across CONUS for four variables. On average across all pixels, 4-km daily-total GHI and DNI projections showed normalized bias (nBias) less than 1% and 6% for GHI and DNI against NSRDB, respectively (nBias less than 1% and 5% for daily-average surface air temperature and surface wind speed). In terms of long-term trend for GHI and DNI, there was no strong increasing or decreasing trend (when compared to surface air temperature), but it showed a very weak decreasing trend.

14 SOLAR ENERGY↗
DOE OSTI2023

Photo-Curing 3D Printing of Thermosetting Sacrificial Tooling for Fabricating Fiber-Reinforced Hollow Composites

Carbon fiber-reinforced hollow composites play a vital role in lightweighting modern cars and aircrafts. Fabrication of such hollow composites with seamless internal finish requires sacrificial tooling that can be used under pressure and high temperature. For the very first time, high performance sacrificial tooling that can be used to fabricate fiber-reinforced hollow composites is produced using photocuring 3D printing technology. This is achieved by developing UV-curable resins containing highly soluble yet hydrolysable acetal acrylate cross-linker and hydrophilic 4-acryloylmorpholine monomer. It is found that the cross-linker content greatly affects the printing speed. Further, the widely adopted UV post-curing method is found to have negligible impact on improving the thermal-mechanical properties of printed structures. Additionally, after thermal post-treatment, printed sacrificial tooling exhibits a heat deflection temperature of 112 °C at 0.455 MPa and an average coefficient of linear thermal expansion of 59 ppm °C -1 between 30 and 100 °C. As a result, printed tooling enables fabrication of carbon fiber-reinforced hollow composites with complex geometry, which shows a tensile strength of 802 MPa and an elastic modulus of 50.2 GPa.

36 MATERIALS SCIENCE↗
DOE OSTI2022

A Thermogravimetric Temperature-Programmed Thermal Redox Protocol for Rapid Screening of Metal Oxides for Solar Thermochemical Hydrogen Production

As combinatorial and computational methods accelerate the identification of potentially suitable thermochemically-active oxides for use in solar thermochemical hydrogen production (STCH), the onus shifts to quickly evaluating predicted performance. Traditionally, this has required an experimental setup capable of directly carrying out a two-stage thermochemical water-splitting process. But this can be a difficult endeavor, as most off-the-shelf equipment cannot adequately deal simultaneously with the high temperatures, varying oxygen partial pressures, and high H 2 O partial pressures required; achieving sufficient temporal sensitivity to accurately quantify the kinetics is also a major challenge. However, as proposed here, a less complicated experiment can be used as a first screening for thermochemical water splitting potential. Temperature-Programmed Thermal Redox (TPTR) using thermogravimetry evaluates the thermal reduction behavior of materials. This technique does not require water splitting or CO 2 -splitting analogs but can nonetheless predict water-splitting performance. Three figures of merit are obtained from the TPTR experiment: reduction onset temperature, extent of reduction, and extent of recovery upon reoxidation. These metrics can collectively be used to determine if a material is capable of thermochemical water-splitting, and, to good approximation, predict whether the thermodynamics are favorable for use under more challenging high-conversion conditions. This paper discusses the pros and cons of using TPTR and proposes a protocol for use within the STCH community.

08 HYDROGEN↗
DOE OSTI2021

Searching for a route to synthesize in situ epitaxial Pr 2 Ir 2 O 7 thin films with thermodynamic methods

In situ growth of pyrochlore iridate thin films has been a long-standing challenge due to the low reactivity of Ir at low temperatures and the vaporization of volatile gas species such as IrO 3 (g) and IrO 2 (g) at high temperatures and high P O2 . To address this challenge, we combine thermodynamic analysis of the Pr-Ir-O 2 system with experimental results from the conventional physical vapor deposition (PVD) technique of co-sputtering. Our results indicate that only high growth temperatures yield films with crystallinity sufficient for utilizing and tailoring the desired topological electronic properties and the in situ synthesis of Pr 2 Ir 2 O 7 thin films is fettered by the inability to grow with P O2 on the order of 10 Torr at high temperatures, a limitation inherent to the PVD process. Thus, we suggest techniques capable of supplying high partial pressure of key species during deposition, in particular chemical vapor deposition (CVD), as a route to synthesis of Pr 2 Ir 2 O 7 .

Chemistry↗
DOE OSTI2020

Additives for high voltage lithium ion batteries

This invention relates to a method for preparing an electrochemical cell comprising the sequential steps of preparing a solution of a lithium salt in an non-aqueous solvent containing an additive compound, and maintaining the solution at a temperature in the range of about 20 to about 30° C. for about 5 to 10 days to form an aged electrolyte; assembling an electrochemical cell from an anode, a cathode, and the aged electrolyte; and electrochemically subjecting the electrochemical cell to formation cycling. The additive compound comprises one or more compounds selected from the group consisting of: (R3SiO)3B, (R3SiO)3XY, (R3SiO)3P, (R′O)3PO, (R3Si)3X′, R3SiOS(O)2R′; (R3Si)OC(═O)R′; wherein each R and R′ independently is a hydrocarbyl group; X is P or B; Y is O or S; X is Ti or Al. Electrochemical cells and batteries also are described.

Peebles, Cameron↗
DOE OSTI2024

Future Climate Projections for South Florida: Improving the Accuracy of Air Temperature and Precipitation Extremes With a Hybrid Statistical Bias Correction Technique

Projecting future climate variables is essential for comprehending the potential impacts on hydroclimatic hazards like floods and droughts. Evaluating these impacts is challenging due to the coarse spatial resolution of global climate models (GCMs); therefore, bias correction is widely used. Here, we applied two statistical methods—standard empirical quantile mapping (EQM) and a hybrid approach, EQM with linear correction (EQM-LIN)—to bias correct precipitation and air temperature simulated by nine GCMs. We used historical observations from 20 weather stations across South Florida to project future climate under three shared socioeconomic pathways (SSPs). Compared to the EQM, the hybrid EQM-LIN method improved R 2 of daily quantiles by up to 30% over the historical period and improved MAE up to 70% in months that contain most extreme values. Projected extreme precipitation at the weather stations showed that, compared to the EQM-LIN, the EQM method underestimates the high quantiles by up to 26% in SSP585. The projected changes in annual maximum precipitation from historical period (1985–2014) to near future (2040–2069) and far future (2070–2100) were between 2% and 16% across the study area. Projected future precipitation suggested a slight decrease during summer but an increase in fall. This, along with rising summer temperatures, suggested that South Florida can experience rapid oscillations from warmer summers and increased flooding in fall under future climate. Additionally, our comparative analyses with globally and nationally downscaled studies showed that such coarse scale studies do not represent the climatic extremes well, particularly for high quantile precipitation.

54 ENVIRONMENTAL SCIENCES↗
DOE OSTI2022

Complex Oxide Nanoparticle Synthesis: Where to Begin to Do It Right?

Synthesis of advanced ceramics requires a high degree of control over the particle size and stoichiometry of the material. When choosing a synthesis method for complex oxides it is important to begin with the correct precursors and solvents to achieve high purity nanoparticles. Here, we detail the selection process for precursors and solvents for liquid-phase precipitation synthesis. Data for metal nitrate, chloride, acetate, and oxalate precursors has been compiled to assist future synthesis. The role of hydration within the precursors is discussed as it affects the final stoichiometry of the material. Melting temperatures are also compiled for these compounds to assist in material selection. The solubility of the precursors in different solvents is examined to determine the correct solvent during synthesis. As an example, using the methodology presented here, two different materials are synthesized based on commonly available precursors. A catalyst based on a quaternary perovskite and an advanced ionic conductor based on a high entropy fluorite oxide are synthesized using precipitation methods and their characterization is detailed.

Gager, Elizabeth (ORCID:0000000306046571)↗
DOE OSTI2026

The ever-evolving active site: transformation of single atoms to extended structures during the Rh-catalyzed reverse water–gas shift reaction

At low temperatures (< 400°C), single atoms of Rh supported on rutile TiO 2 (rTiO 2 ) are responsible for the formation of CO during the reverse water gas shift (RWGS), while methane production is associated with the Rh-TiO 2 interface due to the correlation between methane formation rates and the volume-averaged Rh nanoparticle diameter. As the temperature is increased to >540°C, there is a notable increase in CO selectivity and methane production rates tend towards zero. The time to reach zero depends on the temperature but independent of the initial Rh structure (single atoms and/or nanoparticles), which is controlled by the catalyst preparation method (wetness impregnation versus colloidal nanoparticles). At 600°C and > 4 h time on stream, the catalytic behaviour becomes completely agnostic to the initial Rh structure as well as weight loading, and the catalysts are highly selective for the reverse water gas-shift reaction. Post-reaction HR-TEM image analysis confirms Rh nanoparticles crystallize/order during the reaction; at 400°C, most of the Rh particles are disordered, while at 600°C, they are more ordered (i.e., development of defined faceting). Infrared spectroscopy of CO adsorption on Rh nanoparticles confirms the appearance of defined facets after annealing in nitrogen at high temperatures. Annealing the Rh/rTiO 2 catalysts prior to the RWGS reaction demonstrates the structural transformation of Rh depends only on time and temperature and not on reactant or product fugacity. Sites responsible for stabilizing Rh single atoms are no longer competent at higher temperatures, enabling their integration into existent nanoparticles. As the reaction temperature is increased to temperatures >540°C, the dominant active site for CO production evolves from single atoms to extended Rh structures.

36 MATERIALS SCIENCE↗
DOE OSTI2022

Structural Properties of Nanometer‐Sized Gold Nanoparticles on a Silicon Substrate

Properties of gold nanoparticles (Au NPs) supported on Si substrates, which have been the focus of recent attention, depend sensitively on the size, structure, and coordination of Au NPs as well as on the processes of interdiffusion and chemical bonding at the Au–Si interface. There is a great need, therefore, for developing structural techniques capable of imaging such nanosystems in atomic detail. Here, it is discussed how the atomic structure of nanometer‐sized Au NPs deposited on a silicon surface can be determined by using high‐energy X‐ray diffraction measurements in combination with an analysis based on atomic‐pair‐distribution functions and advanced reverse Monte Carlo methods. This approach delivers simple and incisive pictures of the structure of Au clusters on Si and reveals direct structural evidence for the emergence of a Au‐silicide interface following room temperature deposition of Au NPs on Si. This study will contribute to designing Au/Si nanostructures with desirable properties.

71 CLASSICAL AND QUANTUM MECHANICS, GENERAL PHYSIC↗
DOE OSTI2024

A custom 3D printed paddlewheel improves growth in flat panel photobioreactor

One of the main challenges with using flat panel photobioreactors for algal growth is uneven mixing and settling of cells in corners, especially when bubbling is the only method used for mixing. Here, in order to improve mixing in our flat panel reactor, we designed a custom paddlewheel. Paddlewheels are frequently used in outdoor algae raceway ponds to improve mixing and we are taking advantage of the same principle for mixing in the reactor. The paddlewheel is easily integrated into our PSI FMT150 1‐L flat panel photobioreactor and is printed on a 3D printer using high temperature poly lactic acid (HT‐PLA). With the inclusion of an annealing step, the paddlewheel is autoclavable. Addition of the paddlewheel in the reactor minimized cell settling and improved algal growth, as evidenced by a nearly 40% increase in oxygen production rates. Nutrient dispersion and utilization in the culture was also improved as evidenced by a corresponding 38% decrease in CO 2 concentration. The paddlewheel device presented here is a cost‐effective method for improving algal growth in a flat panel photobioreactor.

09 BIOMASS FUELS↗
DOE OSTI2022

Cumulant methods for electron-phonon problems. I. Perturbative expansions

Here in this work, we investigate the ability of the cumulant expansion (CE) to capture one-particle spectral information in electron-phonon coupled systems at both zero and finite temperatures. In particular, we present a comprehensive study of the second- and fourth-order CEs for the one-dimensional Holstein model as compared with numerically exact methods. We investigate both finite sized systems as well as the approach to the thermodynamic limit, drawing distinctions, and connections between the behavior of systems in and away from the thermodynamic limit that enable a greater understanding of the ability of the CE to capture real-frequency information across the full range of wave vectors. We find that for zero electronic momentum, the spectral function is well described by the second-order CE at low and high temperatures. However, for nonzero electronic momenta, the CE is only accurate at high temperature. We analyze the fourth-order cumulant and find that while it improves the description of the short-time dynamics encoded in the one-particle Green's function, it can introduce divergences in the time domain as well as unphysical negative spectral weight in the spectral function. When well-behaved, the fourth-order CE does provide notable accurate corrections to the second-order CE. Finally, we use our results to comment on the use of the CE as a tool for calculating transport behavior in the realistic ab initio modeling of materials.

36 MATERIALS SCIENCE↗
DOE OSTI2023

Enhanced Hanford Low-Activity Waste Glass Property Data Development: Phase 5 and Phase 6

This report summarizes the data collected on two test matrices of low-activity waste (LAW) glass compositions intended to expand the composition-property database: Low-Activity Waste (LAW) Phase 5: Expansion of LAW Glass Composition Boundaries and LAW Phase 6: High PCT and VHT Response Glass Matrix. Both matrix glass compositions were statistically designed to expand the LAW glass composition region. The analyses performed on these glasses include chemical composition (for target compositional verification), density, viscosity, electrical conductivity, crystal fraction, container centerline cooling with crystal identification, the product consistency test (PCT) response, the vapor hydration test (VHT) response, and sulfur solubility. Because of the slightly different scope of the two matrices, not all methods were applied to both matrices. Specifically, the following measurements were taken only on the LAW Phase 5: Expansion of LAW Glass Composition Boundaries glasses: crystal fraction as a function of temperature, density (ρ), viscosity (η), and electrical conductivity (EC, e). Combined, these data contribute a significant amount, 51 glasses, to the database for high LAW loaded enhanced waste glasses. Most of these data are focused near the boundaries of acceptable PCT and VHT responses, where prediction uncertainties are most impactful.

12 MANAGEMENT OF RADIOACTIVE AND NON-RADIOACTIVE W↗
DOE OSTI2022

Binder jet additive manufacturing of ceramic heat exchangers for concentrating solar power applications with thermal energy storage in molten chlorides

Triply periodic minimal surface (TPMS) geometries can only be fabricated by additive manufacturing methods and are of interest for heat exchangers. Ceramic TPMS heat exchangers can operate at higher temperatures and pressures with superior performance and increased operating efficiencies compared to metal heat exchangers. The properties of ultra-high temperature ceramic (UHTC) materials are also favorable for heat exchangers and potentially suited to concentrated solar power (CSP) systems, such as those based on a molten chloride salt thermal energy storage (TES) medium used to heat CO 2 in a closed-loop Brayton power cycle. We intended to demonstrate binder jet additive manufacturing feasibility of a UHTC-TPMS structure by printing and sintering a null candidate. We aimed to achieve parts with a relative density ≥ 92 % of theoretical and to provide a TPMS part demonstration. The target density indicates the transition from intermediate to final stage sintering, a requirement to inhibit gas permeability and for sintering complex near net shapes to full density with sinter-HIP technology. The goal of the TPMS part demonstration was to determine if printing and sintering parameters developed from test coupons apply to the complex geometries that will eventually be used in a heat exchanger design. Our objective was to print cubic TPMS parts with a 9 cm 3 volume and sinter it without distorting and cracking. We report we were able to sinter ZrB 2 -MoSi 2 composite parts based on the Schwarz-D TPMS and achieve isotropic shrinkage up to 60 % by volume, resulting in densities ranging from 92 % to 96 % of theoretical.

36 MATERIALS SCIENCE↗
DOE OSTI2022

A bi-layer barrier design for 122-type iron-based superconducting wires and tapes

Iron-based superconducting wires and tapes hold great promise for high-field magnet applications. A promising design for 122-type wires and tapes based on the powder-in-tube method is using silver and copper double-layer sheaths. For this design a heat treatment temperature below ~ 779 °C is required to prevent Ag-Cu liquid formation. However, this may be below the optimal heat treatment temperature for the critical current density, and still cannot prevent Ag-Cu interdiffusion occurring in the solid state. In this work we propose adding a niobium or tantalum or vanadium (or their alloys) barrier layer between the Ag and Cu to solve the Ag-Cu interdiffusion issue, given that the group-VB metals (vanadium, niobium, tantalum) are relatively inert to both Ag and Cu. To investigate the effectiveness of this design, BaFe 1.84 Co 0.16 As 2 wires and tapes with Ag/Cu and Ag/Ta/Cu sheaths, as well as Ba 0.6 K 0.4 Fe 2 As 2 wires and tapes with Ag/Cu and Ag/Nb/Cu sheaths, were fabricated. It was found that both the Ta and Nb layers kept integral after wire drawing, but after a large flat-rolling reduction the Ta layer broke while the Nb layer kept integral. In the tapes with Ag/Cu sheaths (without the Ta or Nb layer) Cu diffused through the Ag layer and into the powder cores during 740 °C heat treatment, while in the tapes with Ag/Nb/Cu sheaths the Nb layer effectively blocked Ag-Cu interdiffusion even at 900 °C. Further, this work demonstrates that Ta is a suitable barrier material for 122-type wires, while Nb is suitable for both wires and tapes. In this design using Ag/Nb (or Ta)/Cu sheaths, we can regard the outer Cu as the conductor matrix while the Ag and Nb (or Ta) serve as two layers of barriers that suppress reactions between the components. Thus, we call this design a “bi-layer barrier” design for 122-type wires and tapes.

75 CONDENSED MATTER PHYSICS, SUPERCONDUCTIVITY AND↗
DOE OSTI2020

High-Entropy Perovskite Fluorides: A New Platform for Oxygen Evolution Catalysis

High-entropy perovskite fluorides (HEPFs) have great potential in electrocatalysis that has not been realized because of the limitation of a high-temperature synthetic route and the limited understanding of high-entropy materials. The use of HEPFs in effective oxygen evolution catalysis and a feasible synthesis route for HEPFs in a boiled solution by combining a hydrothermal method with mechanochemistry are first reported here. These HEPFs consisting of cost-effective elements dramatically gave excellent catalytic activity for the oxygen evolution reaction in an alkaline media.

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗