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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

Promoted Ru/PrOx Catalysts for Mild Ammonia Synthesis

Ammonia synthesis is one of the most important chemical reactions. Due to thermodynamic restrictions and the reaction requirements of the current commercial iron catalysts, it is also one of the worst reactions for carbon dioxide emissions and energy usage. Ruthenium-based catalysts can substantially improve the environmental impact as they operate at lower pressures and temperatures. In this work, we provide a screening of more than 40 metals as possible promoter options based on a Ru/Pr2O3 catalyst. Cesium was the best alkali promoter and was held constant for the series of double-promoted catalysts. Ten formulations outperformed the Ru-Cs/PrOx benchmark, with barium being the best second promoter studied and the most cost-effective option. Designs of experiments were utilized to optimize both the pretreatment conditions and the promoter weight loadings of the doubly promoted catalyst. As a result, optimization led to a more than five-fold increase in activity compared to the unpromoted catalyst, therefore creating the possibility for low-ruthenium ammonia synthesis catalysts to be used at scale. Further, we have explored the roles of promoters using kinetic analysis, X-ray Photoelectron Spectroscopy (XPS), and in situ infrared spectroscopy. Here, we have shown that the role of barium is to act as a hydrogen scavenger and donor, which may permit new active sites for the catalyst, and have demonstrated that the associative reaction mechanism is likely used for the unpromoted Ru/PrOx catalyst with hydrogenation of the triple bond of the dinitrogen occurring before any dinitrogen bond breakage.

Chemistry↗
NASA NTRS1974

Dispersion strengthened nickel-yttria sheet alloy produced from comminuted powders

Report on initial efforts to dispersion-strengthen nickel with Y2O3 in an attempt to replace radioactive ThO2 as the strengthening phase in dispersion-strengthened alloys. Nickel-Y2O3 powders were processed by the NASA comminution and blending (NASCAB) method and subsequently thermomechanically worked. Experimental variables included volume per cent Y2O3 (2% and 4%), powder cleaning temperature (315, 371, and 426 C), a screening step in the process, and the number (up to 23) of cold-roll-anneal cycles. Tensile strengths, determined at 1093 C, as well as some stress-rupture life data, are presented.

Sikora, P. F.↗
NASA NTRS1978

Conceptual design of thermal energy storage systems for near term electric utility applications. Volume 1: Screening of concepts

Over forty thermal energy storage (TES) concepts gathered from the literature and personal contacts were studied for their suitability for the electric utility application of storing energy off-peak discharge during peak hours. Twelve selections were derived from the concepts for screening; they used as storage media high temperature water (HTW), hot oil, molten salts, and packed beds of solids such as rock. HTW required pressure containment by prestressed cast-iron or concrete vessels, or lined underground cavities. Both steam generation from storage and feedwater heating from storage were studied. Four choices were made for further study during the project. Economic comparison by electric utility standard cost practices, and near-term availability (low technical risk) were principal criteria but suitability for utility use, conservation potential, and environmental hazards were considered.

Hausz, W.↗
NASA NTRS1980

High-temperature molten salt thermal energy storage systems

The results of comparative screening studies of candidate molten carbonate salts as phase change materials (PCM) for advanced solar thermal energy storage applications at 540 to 870 C (1004 to 1600 F) and steam Rankine electric generation at 400 to 540 C (752 to 1004 F) are presented. Alkali carbonates are attractive as latent heat storage materials because of their relatively high storage capacity and thermal conductivity, low corrosivity, moderate cost, and safe and simple handling requirements. Salts were tested in 0.1 kWhr lab scale modules and evaluated on the basis of discharge heat flux, solidification temperature range, thermal cycling stability, and compatibility with containment materials. The feasibility of using a distributed network of high conductivity material to increase the heat flux through the layer of solidified salt was evaluated. The thermal performance of an 8 kWhr thermal energy storage (TES) module containing LiKCO3 remained very stable throughout 5650 hours and 130 charge/discharge cycles at 480 to 535 C (896 to 995 F). A TES utilization concept of an electrical generation peaking subsystem composed of a multistage condensing steam turbine and a TES subsystem with a separate power conversion loop was defined. Conceptual designs for a 100 MW sub e TES peaking system providing steam at 316 C, 427 C, and 454 C (600 F, 800 F, and 850 F) at 3.79 million Pa (550 psia) were developed and evaluated. Areas requiring further investigation have also been identified.

Petri, R. J.↗
DOE OSTI2023

Towards the first plasma-electron screening experiment

The enhancement of fusion reaction rates in a thermonuclear plasma by electron screening of the Coulomb barrier is an important plasma-nuclear effect that is present in stellar models but has not been experimentally observed. Experiments using inertial confinement fusion (ICF) implosions may provide a unique opportunity to observe this important plasma-nuclear effect. Herein, we show that experiments at the National Ignition Facility (NIF) have reached the relevant physical regime, with respect to the density and temperature conditions, but the estimated impacts of plasma screening on nuclear reaction rates are currently too small and need to be increased to lower the expected measurement uncertainty. Detailed radiation hydrodynamics simulations show that practical target changes, like adding readily available high-Z gases, and significantly slowing the inflight implosion velocity, while maintaining inflight kinetic energy, might be able to push these conditions to those where plasma screening effects may be measurable. We also perform synthetic data exercises to help understand where the anticipated experimental uncertainties will become important. But challenges remain, such as the detectability of the reaction products, non-thermal plasma effects, species separation, and impacts of spatial and temporal gradients. This work lays the foundation for future efforts to develop an important platform capable of the first plasma electron screening observation.

inertial confinement fusion↗
NASA NTRS2005

High-Temperature Structures, Adhesives, and Advanced Thermal Protection Materials for Next-Generation Aeroshell Design

The next generation of planetary exploration vehicles will rely heavily on robust aero-assist technologies, especially those that include aerocapture. This paper provides an overview of an ongoing development program, led by NASA Langley Research Center (LaRC) and aimed at introducing high-temperature structures, adhesives, and advanced thermal protection system (TPS) materials into the aeroshell design process. The purpose of this work is to demonstrate TPS materials that can withstand the higher heating rates of NASA's next generation planetary missions, and to validate high-temperature structures and adhesives that can reduce required TPS thickness and total aeroshell mass, thus allowing for larger science payloads. The effort described consists of parallel work in several advanced aeroshell technology areas. The areas of work include high-temperature adhesives, high-temperature composite materials, advanced ablator (TPS) materials, sub-scale demonstration test articles, and aeroshell modeling and analysis. The status of screening test results for a broad selection of available higher-temperature adhesives is presented. It appears that at least one (and perhaps a few) adhesives have working temperatures ranging from 315-400 C (600-750 F), and are suitable for TPS-to-structure bondline temperatures that are significantly above the traditional allowable of 250 C (482 F). The status of mechanical testing of advanced high-temperature composite materials is also summarized. To date, these tests indicate the potential for good material performance at temperatures of at least 600 F. Application of these materials and adhesives to aeroshell systems that incorporate advanced TPS materials may reduce aeroshell TPS mass by 15% - 30%. A brief outline is given of work scheduled for completion in 2006 that will include fabrication and testing of large panels and subscale aeroshell test articles at the Solar-Tower Test Facility located at Kirtland AFB and operated by Sandia National Laboratories. These tests are designed to validate aeroshell manufacturability using advanced material systems, and to demonstrate the maintenance of bondline integrity at realistically high temperatures and heating rates. Finally, a status is given of ongoing aeroshell modeling and analysis efforts which will be used to correlate with experimental testing, and to provide a reliable means of extrapolating to performance under actual flight conditions. The modeling and analysis effort includes a parallel series of experimental tests to determine TSP thermal expansion and other mechanical properties which are required for input to the analysis models.

Collins, Timothy J.↗
DOE OSTI2026

Feedstock/Pretreatment Screening for Bioconversion of Sugars and Lignin Residues

This project will conduct biomass deconstruction (pretreatment and enzymatic saccharification) on two representative biomass feedstocks and four different pretreatment processes, including three high temperature steam/chemical pretreatments and one low temperature chemical/mechanical pretreatment. A third biomass feedstock will undergo biomass deconstruction with three different pretreatment processes, including two high temperature chemical pretreatments and one low temperature chemical/mechanical pretreatment. Several pretreatment conditions will be performed in a screening study using NLR pilot-scale pretreatment equipment to generate a range of pretreated biomass substrates. A selected number of these substrates will be chosen for enzymatic saccharification evaluation, based on standard compositional analysis of the pretreated substrates as a primary indicator of pretreatment efficacy. Resulting enzymatic hydrolysis slurries will be analyzed to determine overall biomass sugar yields. Additional compositional analysis will be performed to determine oligomeric sugar composition and structure, to analyze structural characteristics of solids fractions on native, pretreated, and enzymatically saccharified biomass residues for one of the biomass feedstocks, corn stover. The enzymatically saccharified materials will undergo 2,3-butanediol fermentation in a shaker flask as bench scale. Using relevant process performance data collected in these various conversion steps, technoeconomic analysis activities will be performed to compare the economic potential of the various biomass feedstock and pretreatment processes and to identify key economic drivers and sustainability metrics.

09 BIOMASS FUELS↗
NASA NTRS1979

Development of economical improved thick film solar cell contact

Materials were surveyed to provide candidates for an all metal electrode paste system. These consisted of a major constituent metal powder, a low melting metal powder suitable for a liquid phase sintering medium, and a powder material suitable as an etchant for silicon dioxide at sintering temperatures. By means of thermal gravimetric analysis a suitable binder was identified for low temperature fired inks. The all metal ink concept was first demonstrated with the silver system to avoid the problems of limited process windows encountered with base metal systems. A number of solid materials capable of selectively etching silicon dioxide at modest temperatures were identified. A paste with silver fluoride was screened onto N-type silicon with 5 ohm cm resistivity. The resulting contact pads had excellent adhesion but were not electrically ohmic. Metallurgically, these contacts have equal or better grain structure as commercial inks fired at the same temperatures.

Ross, B.↗
NASA NTRS2020

Nuclear Fusion Reactions in Deuterated Metals

Nuclear fusion reactions of D-D are examined in an environment comprised of high density cold fuel embedded in metal lattices in which a small fuel portion is activated by hot neutrons. Such an environment provides for enhanced screening of the Coulomb barrier due to conduction and shell electrons of the metal lattice, or by plasma induced by ionizing radiation (γ quanta). We show that neutrons are far more efficient than energetic charged particles, such as light particles (e−, e+) or heavy particles (p, d, α) in transferring kinetic energy to fuel nuclei (D) to initiate fusion processes. It is well-known that screening increases the probability of tunneling through the Coulomb barrier. Electron screening also significantly increases the probability of large- versus small-angle Coulomb scattering of the reacting nuclei to enable subsequent nuclear reactions via tunneling. This probability is incorporated into the astrophysical factor S(E). Aspects of screening effects to enable calculation of nuclear reaction rates are also evaluated, including Coulomb scattering and localized heating of the cold fuel, primary D-D reactions, and subsequent reactions with both the fuel and the lattice nuclei. The effect of screening for enhancement of the total nuclear reaction rate is a function of multiple parameters including fuel temperature and the relative scattering probability between the fuel and lattice metal nuclei. Screening also significantly increases the probability of interaction between hot fuel and lattice nuclei increasing the likelilhood of Oppenheimer-Phillips processes opening a potential route to reaction multiplication. We demonstrate that the screened Coulomb potential of the target ion is determined by the nonlinear Vlasov potential and not by the Debye potential. In general, the effect of screening becomes important at low kinetic energy of the projectile. We examine the range of applicability of both the analytical and asymptotic expressions for the well-known electron screening lattice potential energy Ue, which is valid only for E >> Ue (E is the energy in the center of mass reference frame). We demonstrate that for E ≤ Ue, a direct calculation of Gamow factor for screened Coulomb potential is required to avoid unreasonably high values of the enhancement factor f (E) by the analytical—and more so by the asymptotic—formulas.

Vladimir Pines↗
NASA NTRS2016

Effects of Polar Stratospheric Clouds in the Nimbus 7 LIMS Version 6 Data Set

The historic Limb Infrared Monitor of the Stratosphere (LIMS) measurements of 1978-1979 from the Nimbus 7 satellite were re-processed with Version 6 (V6) algorithms and archived in 2002. The V6 data set employs updated radiance registration methods, improved spectroscopic line parameters, and a common vertical resolution for all retrieved parameters. Retrieved profiles are spaced about every 1.6 of latitude along orbits and include the additional parameter of geopotential height. Profiles of O3 are sensitive to perturbations from emissions of polar stratospheric clouds (PSCs). This work presents results of implementing a first-order screening for effects of PSCs using simple algorithms based on vertical gradients of the O3 mixing ratio. Their occurrences are compared with the co-located, retrieved temperatures and related to the temperature thresholds needed for saturation of H2O and/or HNO3 vapor onto PSC particles. Observed daily locations where the major PSC screening criteria are satisfied are validated against PSCs observed with the Stratospheric Aerosol Monitor (SAM) II experiment also on Nimbus 7. Remnants of emissions from PSCs are characterized for O3 and HNO3 following the screening. PSCs may also impart a warm bias in the co-located LIMS temperatures, but by no more than 1-2K at the altitudes of where effects of PSCs are a maximum in the ozone; thus, no PSC screening was applied to the V6 temperatures. Minimum temperatures vary between 187 and 194K and often occur 1 to 2 km above where PSC effects are first identified in the ozone (most often between about 21 and 28 hPa). Those temperature-pressure values are consistent with conditions for the existence of nitric acid trihydrate (NAT) mixtures and to a lesser extent of super-cooled ternary solution (STS) droplets. A local, temporary uptake of HNO3 vapor of order 1-3 ppbv is indicated during mid-January for the 550K surface. Seven-month time series of the distributions of LIMS O3 and HNO3 are shown based on their gridded Level 3 data following the PSC screening. Zonal coefficients of both species are essentially free of effects from PSCs on the 550K surface, based on their average values along PV contours and in terms of equivalent latitude. Remnants of PSCs are still present in O3 on the 450K surface during mid- January. It is judged that the LIMS Level 3 data are of good quality for analyzing the larger-scale, stratospheric chemistry and transport processes during the Arctic winter of 1978- 1979.

Remsberg, Ellis↗
DOE OSTI2024

Spin-selective evolution of the Zhang-Rice state in binary transition metal oxide MnO(001) film

Here, the Zhang-Rice (ZR) state is a strongly hybridized bound state formed by transition-metal and oxygen atoms. The spin fluctuations within the ZR state are known to play an important role in high-T c superconductivity in cuprates. Here, we employ a combination of angle-resolved photoemission spectroscopy (ARPES), x-ray photoemission spectroscopy (XPS), and ab initio embedded dynamical mean-field theory (eDMFT) to investigate the influence of magnetic ordering on the spectral characteristics of the valence band and Mn 2⁢p core-level in MnO (001) ultrathin films. Our results demonstrate that a complex spin-selective evolution of Mn 3⁢d-O2⁢p hybridization develops due to the long-range antiferromagnetic (AFM) ordering. This hybridization significantly alters the spectral shape and weight of the ZR state. Specifically, in the AFM phase, we observed the sharpening of the ZR state and band folding with the periodicity of the AFM unit cell of MnO(001). We also demonstrated a strong connection between the spectral evolution of the ZR state and the non-local screening channels of the photoexcited core holes. Further, our detailed temperature-dependent study reveals the presence of short-range antiferromagnetic correlations that exist at much higher temperatures than Neel temperature (T N ) and shows the evolution of the ZR state across the magnetic transitions and its implication to the core-hole screening in 3⁢d binary transition metal oxides.

75 CONDENSED MATTER PHYSICS, SUPERCONDUCTIVITY AND↗
DOE OSTI2024

Summary of Structural Alloy Compatibility in Supercritical CO2 at 450°-800°C

Supercritical CO2 (sCO2) is of interest as a working fluid for several concepts including the direct- fired Allam cycle as a low-emission fossil energy power cycle. Over the past 10 years, laboratory exposures at 300 bar sCO2 have found reasonably good compatibility for Ni-based alloys at <800°C, including an assessment of the sCO2 impact on room temperature mechanical properties after 750°C exposures. However, initial screening tests at 1 and 20 bar CO2 at 900°-1100°C showed poor compatibility for Ni-based alloys. In an open cycle, the introduction of 1%O2 and 0.1- 0.25%H2O impurities at 300 bar increased the reaction rates ≥2X at 750°C. At lower temperatures, steels are susceptible to C ingress and embrittlement. Creep-strength enhanced ferritic steels may be limited to <550°C and conventional stainless steels to <600°C. Two strategies to increase those temperatures are higher Ni and Cr alloying additions and Al- or Cr-rich coatings. Alloy 709 (Fe- 20Cr-25Ni) shows some promising results at 650°C in sCO2 but reaction rates were accelerated with the addition of O2 and H2O impurities. Pack aluminized and chromized Gr.91 (Fe-9Cr-1Mo) and type 316H stainless steel show some promise at 600°-650°C but further coating optimization is needed.

Pint, Bruce↗
NASA NTRS1991

Cloud-screening for Africa using a geographically and seasonally variable infrared threshold

A spatially variable monthly, infrared cloud-threshold data base has been used to screen cloud-contaminated observations from radiances measured by the NOAA-9 AVHRR over Africa. Cloud-screening through a monthly average infrared threshold based on measured surface air temperature, which is geographically dependent, shows an improvement over using a seasonally and geographically independent thermal cloud threshold of 287 K. It is found that differences in cloud-screening for these two thresholds occur for cases of lower altitude clouds or subpixel clouds where the radiative temperature is higher than the 287 K infrared threshold, yet colder than the variable threshold developed by Stowe et al. (1988) for the Nimbus-7 global cloud climatology. The variable IR threshold is shown to be effective over persistently cloud-covered regions, such as the coastal region of the Gulf of Guinea, but may introduce some erroneous cloud identifications over mountains.

Eck, T. F.↗
NASA NTRSDate not supplied

Predicting Char Yield of High-Temperature Resins

A simulation protocol is developed to predict the char yield of organic resins during high-temperature processing. Simulation protocol in silico methods can help screen promising new formulations for advanced materials, but previously no chemistry-sensitive technique existed to predict the important experimental value of char yield. The method utilizes a reactive force field (ReaxFF) to model the chemical transformation of precursor monomers into carbonized structures during three processing stages: ramp-up to processing temperatures (~3000 K), pyrolysis, and quenching. Achieving good agreement with experimental char yields requires continuous removal of small byproduct molecules to mimic outgassing, and the application of high pressure to eliminate porosity and encourage graphitization. More than ten different resin chemistries are investigated, including arylacetylenes, cyanate esters, phthalonitriles, and polyimides, representing a diverse group of precursors with respect to initial cyclic content, heteroatoms and reactive groups. The protocol correctly predicts the relative char yield between the investigated chemistries and provides quantitative agreement with experimental values, especially for high char yield resins. The properties of the resins during processing are compared, including outgassing products, morphology of the final chemical configurations, cyclic content and mechanical properties.

polymer simulations, molecular dynamics↗
NASA NTRS1974

Study, selection, and preparation of solid cationic conductors

Crystal chemical principles and transport theory have been used to predict structures and specific compounds which might find application as solid electrolytes in rechargeable high energy and high power density batteries operating at temperatures less than 200 C. Structures with 1-, 2-, and 3-dimensional channels were synthesized and screened by nuclear magnetic resonance, dielectric loss, and conductivity. There is significant conductivity at room temperature in some of the materials but none attain a level that is comparable to beta-alumina. Microwave and fast pulse methods were developed to measure conductivity in powders and in small crystals.

Roth, W. L.↗
NASA NTRSDate not supplied

Predicting Char Yield of High-Temperature Resins

A simulation technique has been developed for predicting the char yield of organic resins during high-temperature processing. In silico methods can aid in the screening of new advanced materials for a number of important properties, but no chemistry-sensitive protocol currently exists for predicting the important experimental value of char yield. The proposed method utilizes a reactive force field (ReaxFF) to model the chemical transformation of precursor monomers into carbonized structures during three processing stages: ramp-up to pyrolysis temperatures (~3000 K), pyrolysis, and quenching. Achieving good agreement with experimental char yields requires continuous removal of small by-product molecules to mimic outgassing, and the application of high pressure to encourage the formation of a dense, glassy network. Six different resin chemistries were investigated: an ethynyl, a phenylethynyl, a cyanate ester, a phthalonitrile, acrylonitrile, and adamantane. These candidates represent a diverse group of precursors with respect to initial cyclic content, presence of heteroatoms, and types of reactive groups. The protocol developed accurately predicts the relative char yield between the investigated chemistries and provides quantitative agreement with experimental values, especially for high char yield resins. Several simulated properties of the carbonized structures are compared with experimental results, including outgassing products, morphology of the final chemical configurations, cyclic content, and mechanical properties.

polymer simulations, molecular dynamics↗
DOE OSTI2023

AI-Accelerated Design of Targeted Covalent Inhibitors for SARS-CoV-2

Direct-acting antivirals for the treatment of the COVID-19 pandemic caused by the SARS-CoV-2 virus are needed to complement vaccination efforts. Given the ongoing emergence of new variants, automated experimentation, and active learning based fast workflows for antiviral lead discovery remain critical to our ability to address the pandemic’s evolution in a timely manner. While several such pipelines have been introduced to discover candidates with noncovalent interactions with the main protease (M pro ), here we developed a closed-loop artificial intelligence pipeline to design electrophilic warhead-based covalent candidates. Here, this work introduces a deep learning-assisted automated computational workflow to introduce linkers and an electrophilic “warhead” to design covalent candidates and incorporates cutting-edge experimental techniques for validation. Using this process, promising candidates in the library were screened, and several potential hits were identified and tested experimentally using native mass spectrometry and fluorescence resonance energy transfer (FRET)-based screening assays. We identified four chloroacetamide-based covalent inhibitors of M pro with micromolar affinities (K I of 5.27 μM) using our pipeline. Experimentally resolved binding modes for each compound were determined using room-temperature X-ray crystallography, which is consistent with the predicted poses. The induced conformational changes based on molecular dynamics simulations further suggest that the dynamics may be an important factor to further improve selectivity, thereby effectively lowering KI and reducing toxicity. These results demonstrate the utility of our modular and data-driven approach for potent and selective covalent inhibitor discovery and provide a platform to apply it to other emerging targets.

60 APPLIED LIFE SCIENCES↗
NASA NTRS1976

Further development of high temperature-resistant graphite fiber coupling agents

Potential coupling agents for graphite fibers were screened by their effect on the weight losses of Thornel 300, HMS, and HTS fibers at 588K for 200 and 400 hours. Unidirectional laminates were made from HMS and HTS fibers, untreated, and treated with each of the seven coupling agents. The matrix of all laminates was PMR polyimide (PMR-PR). On the basis of the best overall retention of elevated temperature interlaminar shear strength after 200 hours at 588K, composite weight after 200 hours at 588K, and fiber weight after 400 hours at 588K, ventromer T-1 applied from aqueous solution and pyrolyzed PPQ were selected for further evaluation as coupling agents for HTS fiber while ventromer T-2 and pyrolyzed PPQ were selected as coupling agents for HMS fiber. It was shown that pyrolyzed PPQ as a coupling agent improves the oxidative stability of HTS/PMR-PI composites.

Griffin, R. N.↗