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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 109 records · Page 6
All sourcesNASA NTRSDOE OSTI
DOE OSTI2023

Electronic structure theory on modeling short-range noncovalent interactions between amino acids

While short-range noncovalent interactions (NCIs) are proving to be of importance in many chemical and biological systems, these atypical bindings happen within the so-called van der Waals envelope and pose an enormous challenge for current computational methods. We introduce SNCIAA, a database of 723 benchmark interaction energies of short-range noncovalent interactions between neutral/charged amino acids originated from protein x-ray crystal structures at the “gold standard” coupled-cluster with singles, doubles, and perturbative triples/complete basis set [CCSD(T)/CBS] level of theory with a mean absolute binding uncertainty less than 0.1 kcal/mol. Subsequently, a systematic assessment of commonly used computational methods, such as the second-order Møller−Plesset theory (MP2), density functional theory (DFT), symmetry-adapted perturbation theory (SAPT), composite electronic-structure methods, semiempirical approaches, and the physical-based potentials with machine learning (IPML) on SNCIAA is carried out. It is shown that the inclusion of dispersion corrections is essential even though these dimers are dominated by electrostatics, such as hydrogen bondings and salt bridges. Overall, MP2, ωB97M-V, and B3LYP+D4 turned out to be the most reliable methods for the description of short-range NCIs even in strongly attractive/repulsive complexes. SAPT is also recommended in describing short-range NCIs only if the δMP2 correction has been included. The good performance of IPML for dimers at close-equilibrium and long-range conditions is not transferable to the short-range. We expect that SNCIAA will assist the development/improvement/validation of computational methods, such as DFT, force-fields, and ML models, in describing NCIs across entire potential energy surfaces (short-, intermediate-, and long-range NCIs) on the same footing.

Chemistry↗
DOE OSTI2021

Watermarks in stream processing systems: semantics and comparative analysis of Apache Flink and Google cloud dataflow

Streaming data processing is an exercise in taming disorder: from oftentimes huge torrents of information, we hope to extract powerful and timely analyses. But when dealing with streaming data, the unbounded and temporally disordered nature of real-world streams introduces a critical challenge: how does one reason about the completeness of a stream that never ends? In this paper, we present a comprehensive definition and analysis of watermarks, a key tool for reasoning about temporal completeness in infinite streams.First, we describe what watermarks are and why they are important, highlighting how they address a suite of stream processing needs that are poorly served by eventually-consistent approaches:• Computing a single correct answer, as in notifications.• Reasoning about a lack of data, as in dip detection.• Performing non-incremental processing over temporal subsets of an infinite stream, as in statistical anomaly detection with cubic spline models.• Safely and punctually garbage collecting obsolete inputs and intermediate state.• Surfacing a reliable signal of overall pipeline health.Second, we describe, evaluate, and compare the semantically equivalent, but starkly different, watermark implementations in two modern stream processing engines: Apache Flink and Google Cloud Dataflow.

Akidau, Tyler↗
NASA NTRS1972

Thermal testing techniques for space shuttle thermal protection system panels

An experimental system was developed for evaluation of the effects of aerodynamic heating and cooling, vacuum, and pressure loading on candidate insulation packages proposed for use on the space shuttle. The system includes a number of design features which facilitate rapid recycle times. This is necessary to efficiently conduct extensive thermal cycling tests on these insulation packages to determine their reuse capabilities. The heart of the system is a 26-inch graphite element radiant heater. A susceptor plate functions as a uniform-temperature intermediate radiating surface. The susceptor also forms the lid of an inert atmosphere enclosure which separates the heater from the oxidizing test atmosphere. In some tests the plate properly simulates the heating from an actual flight heat-shield panel. Although other materials were used at lower required test temperatures, 2500 F was routinely achieved using a coated columbium susceptor plate.

Cox, B. G.↗
NASA NTRS1979

A Mars Airplane . . . Oh really

This paper describes the mission design, scientific utilization, and prototypical design of a Mars Airplane. As a scientific platform, the airplane provides an excellent means of obtaining data in a resolution range intermediate to surface vehicles and orbiters. It has great versatility to perform a variety of missions: conduct aerial surveys, land instrument packages, collect samples, and perform atmospheric sounding. The Mars Airplane has many characteristics of a competition glider on earth. Two versions of the plane, a cruiser, and one with soft landing and takeoff capability, have been designed. Maximum range and endurance are 10,000 km and 31.1 hours with a 40-kg payload.

Clarke, V. C., Jr.↗
NASA NTRS1986

UGC 8508 - A dwarf galaxy associated with the M 101 group

Two-color CCD photometry of UGC 8508 has resolved the system into stars. The color-magnitude diagram shows blue and red supergiants, the apparent magnitudes of the brightest stars indicate that UGC 8508 lies within 2 Mpc of the adopted 6 Mpc distance of the M 101 group. The galaxy contains a significant color gradient; star formation is confined to the central 1.5 scale lengths (0.8 kpc). UGC 8508 has a central surface brightness intermediate between bursting and quiescent dwarf irregular galaxies.

Mould, J. R.↗
NASA NTRS1991

Production and uses of liquefied atmosphere (CO2) on Mars

Carbon dioxide is universally accessible on Mars, and can be liquefied and separated from residual atmospheric gases by various compress-refrigeration cycles. Liquid CO2, stored under elevated pressures, can be used as a source of high pressure gas for nighttime power generation at a Martian base powered by solar energy during the daytime. Carbon dioxide can also be used for vehicular power. The extractable energy per unit mass of CO2 can exceed that of commercial lead-acid batteries for operating cycles without heat addition. Improved performance is possible using heat input from the ambient atmosphere or thermochemical agents. A unique vehicular application uses pressurized CO2 as a non-combustion low performance propellant for intermediate distance surface transportation. The thermodynamic properties of CO2 are presented with typical operating cycles for the application classes described above.

Waldron, R. D.↗
NASA NTRS1997

Aerosol Retrieval Using Synthetic Polder Multi-Angular Data

The POLarizations and Directionality of the Earth's Reflectances (POLDER) instrument onboard the Japanese ADEOS satellite offers unique possibilities for the retrieval of aerosol parameters with its polarization and multi-angular capability. In this study we examine a technique that simultaneously retrieve multiple aerosol parameters, namely asymmetry factor, single scattering albedo, surface albedo, and optical thickness. using simulated POLDER reflectances. It is found that. over dark or bright surfaces, simultaneous retrieval of multiple parameters is indeed possible, but not over surfaces with intermediate reflectivity. Among the four parameters, the single-scattering albedo is retrieved with the best accuracy and is the least vulnerable when the reflectance value is subjected to a 0.1% white noise.

Kuo, K. S.↗
NASA NTRS2001

Remote Sensing of Atlanta's Urban Sprawl and the Distribution of Land Cover and Surface Temperatures

Between 1973 and 1992, an average of 20 ha of forest was lost each day to urban expansion of Atlanta, Georgia. Urban surfaces have very different thermal properties than natural surfaces-storing solar energy throughout the day and continuing to release it as sensible heat well after sunset. The resulting heat island effect serves as catalysts for chemical reactions from vehicular exhaust and industrialization leading to a deterioration in air quality. In this study, high spatial resolution multispectral remote sensing data has been used to characterize the type, thermal properties, and distribution of land surface materials throughout the Atlanta metropolitan area. Ten-meter data were acquired with the Advanced Thermal and Land Applications Sensor (ATLAS) on May 11 and 12, 1997. ATLAS is a 15-channel multispectral scanner that incorporates the Landsat TM bands with additional bands in the middle reflective infrared and thermal infrared range. The high spatial resolution permitted discrimination of discrete surface types (e.g., concrete, asphalt), individual structures (e.g., buildings, houses) and their associated thermal characteristics. There is a strong temperature contrast between vegetation and anthropomorphic features. Vegetation has a modal temperature at about 20 C, whereas asphalt shingles, pavement, and buildings have a modal temperature of about 39 C. Broad-leaf vegetation classes are indistinguishable on a thermal basis alone. There is slightly more variability (plus or minus 5 C) among the urban surfaces. Grasses, mixed vegetation and mixed urban surfaces are intermediate in temperature and are characterized by broader temperature distributions with modes of about 29 C. Thermal maps serve as a basis for understanding the distribution of "hotspots", i.e., how landscape features and urban fabric contribute the most heat to the lower atmosphere.

Laymon, Charles A.↗
NASA NTRS2001

Remote Sensing of Atlanta's Urban Sprawl and the Distribution of Land Cover and Surface Temperature

Between 1973 and 1992, an average of 20 ha of forest was lost each day to urban expansion of Atlanta, Georgia. Urban surfaces have very different thermal properties than natural surfaces-storing solar energy throughout the day and continuing to release it as sensible heat well after sunset. The resulting heat island effect serves as catalysts for chemical reactions from vehicular exhaust and industrialization leading to a deterioration in air quality. In this study, high spatial resolution multispectral remote sensing data has been used to characterize the type, thermal properties, and distribution of land surface materials throughout the Atlanta metropolitan area. Ten-meter data were acquired with the Advanced Thermal and Land Applications Sensor (ATLAS) on May 11 and 12, 1997. ATLAS is a 15-channel multispectral scanner that incorporates the Landsat TM bands with additional bands in the middle reflective infrared and thermal infrared range. The high spatial resolution permitted discrimination of discrete surface types (e.g., concrete, asphalt), individual structures (e.g., buildings, houses) and their associated thermal characteristics. There is a strong temperature contrast between vegetation and anthropomorphic features. Vegetation has a modal temperature at about 20 C, whereas asphalt shingles, pavement, and buildings have a modal temperature of about 39 C. Broad-leaf vegetation classes are indistinguishable on a thermal basis alone. There is slightly more variability (+/-5 C) among the urban surfaces. Grasses, mixed vegetation and mixed urban surfaces are intermediate in temperature and are characterized by broader temperature distributions with modes of about 29 C. Thermal maps serve as a basis for understanding the distribution of "hotspots", i.e., how landscape features and urban fabric contribute the most heat to the lower atmosphere.

Laymon, Charles A.↗
NASA NTRS2014

Intensity-Modulated Continuous-Wave Laser Absorption Spectrometer at 1.57 Micrometer for Atmospheric CO2 Measurements

Understanding the earth's carbon cycle is essential for diagnosing current and predicting future climates, which requires precise global measurements of atmospheric CO2 through space missions. The Active Sensing of CO2 Emissions over Nights, Days, and Seasons (ASCENDS) space mission will provide accurate global atmospheric CO2 measurements to meet carbon science requirements. The joint team of NASA Langley Research Center and ITT Exelis, Inc. proposes to use the intensity-modulated, continuous-wave (IM-CW) laser absorption spectrometer (LAS) approach for the ASCENDS mission. Prototype LAS instruments have been developed and used to demonstrate the power, signal-to-noise ratio, precision and accuracy, spectral purity, and stability of the measurement and the instrument needed for atmospheric CO2 observations from space. The ranging capability from laser platform to ground surfaces or intermediate backscatter layers is achieved by transmitted range-encoded IM laser signals. Based on the prototype instruments and current lidar technologies, space LAS systems and their CO2 column measurements are analyzed. These studies exhibit a great potential of using IM-CW LAS system for the active space CO2 mission ASCENDS.

Lin, Bing↗
NASA NTRS2014

Intensity-Modulated Continuous-Wave Lidar at 1.57 Micrometer for Atmospheric CO2 Measurements

Understanding the earth's carbon cycle is essential for diagnosing current and predicting future climates, which requires precise global measurements of atmospheric CO2 through space missions. The Active Sensing of CO2 Emissions over Nights, Days, and Seasons (ASCENDS) space mission will provide accurate global atmospheric CO2 measurements to meet carbon science requirements. The joint team of NASA Langley Research Center and ITT Exelis, Inc proposes to use the intensity-modulated, continuous-wave (IM-CW) lidar approach for the ASCENDS mission. Prototype instruments have been developed and used to demonstrate the power, signal-to-noise ratio, precision and accuracy, spectral purity, and stability of the measurement and the instrument needed for atmospheric CO2 observations from space. The ranging capability from laser platform to ground surfaces or intermediate backscatter layers is achieved by transmitted range-encoded IM laser signals. Based on the prototype instruments and current lidar technologies, space lidar systems and their CO2 column measurements are analyzed. These studies exhibit a great potential of using IM-CW lidar system for the active space CO2 mission ASCENDS.

Lin, Bing↗
NASA NTRS2015

Processes Modifying Cratered Terrains on Pluto

The July encounter with Pluto by the New Horizons spacecraft permitted imaging of its cratered terrains with scales as high as approximately 100 m/pixel, and in stereo. In the initial download of images, acquired at 2.2 km/pixel, widely distributed impact craters up to 260 km diameter are seen in the near-encounter hemisphere. Many of the craters appear to be significantly degraded or infilled. Some craters appear partially destroyed, perhaps by erosion such as associated with the retreat of scarps. Bright ice-rich deposits highlight some crater rims and/or floors. While the cratered terrains identified in the initial downloaded images are generally seen on high-to-intermediate albedo surfaces, the dark equatorial terrain informally known as Cthulhu Regio is also densely cratered. We will explore the range of possible processes that might have operated (or still be operating) to modify the landscape from that of an ancient pristinely cratered state to the present terrains revealed in New Horizons images. The sequence, intensity, and type of processes that have modified ancient landscapes are, among other things, the record of climate and volatile evolution throughout much of the Pluto's existence. The deciphering of this record will be discussed. This work was supported by NASA's New Horizons project.

New Horizons↗
DOE OSTI2022

Efficient electrocatalytic conversion of CO 2 to ethanol enabled by imidazolium-functionalized ionomer confined molybdenum phosphide

An effective electrochemical carbon dioxide reduction reaction (eCO 2 RR) requires the discovery of a catalytic system that is highly active and selective for multi-carbon products together with superior CO 2 diffusion at a catalyst layer to minimize the reduction barriers. Here, we found a catalytic system that uses molybdenum phosphide (MoP) nanoparticles covered by imidazolium-functionalized ionomer (Im) that promotes CO 2 diffusion at the catalyst layer toward the catalyst surface, where CO 2 is reduced to ethanol (C 2 H 5 OH). The electrochemical results with the MoP-Im co-catalyst show a C 2 H 5 OH production Faradaic efficiency and a cathodic energy efficiency of 77.4% and 63.3%, respectively, at a potential as low as - 200 mV vs. RHE. The electrochemical experiments along with our physicochemical characterizations indicate that the Im improves CO 2 diffusion and balances water content resulting in a higher CO 2 -to-water ratio at the catalyst layer and fine-tunes the electronic properties of Mo atoms at the MoP surface. Finally, in-situ Raman spectroscopy reveals that a high number of adsorbed *CO intermediates on the surface and a higher binding strength of *CO intermediates on the Mo surface sites in the presence of imidazolium molecules are the main reasons for a superior C-C coupling and thereby the improved C 2 H 5 OH formation.

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗
DOE OSTI2022

Characterization of plasma catalytic decomposition of methane: role of atomic O and reaction mechanism

In this work, we investigated atmospheric pressure plasma jet (APPJ)-assisted methane oxidation over a Ni-SiO 2 /Al 2 O 3 catalyst. We evaluated possible reaction mechanisms by analyzing the correlation of gas phase, surface and plasma-produced species. Plasma feed gas compositions, plasma powers, and catalyst temperatures were varied to expand the experimental parameters. Real-time Fourier-transform infrared spectroscopy was applied to quantify gas phase species from the reactions. The reactive incident fluxes generated by plasma were measured by molecular beam mass spectroscopy using an identical APPJ operating at the same conditions. A strong correlation of the quantified fluxes of plasma-produced atomic oxygen with that of CH 4 consumption, and CO and CO 2 formation implies that O atoms play an essential role in CH 4 oxidation for the investigated conditions. With the integration of APPJ, the apparent activation energy was lowered and a synergistic effect of 30% was observed. We also performed in-situ diffuse reflectance infrared Fourier-transform spectroscopy to analyze the catalyst surface. The surface analysis showed that surface CO abundance mirrored the surface coverage of CH n at 25 °C. This suggests that CH n adsorbed on the catalyst surface as an intermediate species that was subsequently transformed into surface CO. We observed very little surface CH n absorbance at 500 °C, while a ten-fold increase of surface CO and stronger CO 2 absorption were seen. This indicates that for a nickel catalyst at 500 °C, the dissociation of CH 4 to CHn may be the rate-determining step in the plasma-assisted CH 4 oxidation for our conditions. We also found the CO vibrational frequency changes from 2143 cm –1 for gas phase CO to 2196 cm –1 for CO on a 25 °C catalyst surface, whereas the frequency of CO on a 500 °C catalyst was 2188 cm –1 . Here, the change in CO vibrational frequency may be related to the oxidation of the catalyst.

methane oxidation↗
NASA NTRS1989

A nonoscillatory, characteristically convected, finite volume scheme for multidimensional convection problems

A new, nonoscillatory upwind scheme is developed for the multidimensional convection equation. The scheme consists of an upwind, nonoscillatory interpolation of data to the surfaces of an intermediate finite volume; a characteristic convection of surface data to a midpoint time level; and a conservative time integration based on the midpoint rule. This procedure results in a convection scheme capable of resolving discontinuities neither aligned with, nor convected along, grid lines.

Yokota, Jeffrey W.↗
NASA NTRS1990

A nonoscillatory, characteristically convected, finite volume scheme for multidimensional convection problems

A new, nonoscillatory upwind scheme is developed for the multidimensional convection equation. The scheme consists of an upwind, nonoscillatory interpolation of data to the surfaces of an intermediate finite volume; a characteristic convection of surface data to a midpoint time level; and a conservative time integration based on the midpoint rule. This procedure results in a convection scheme capable of resolving discontinuities neither aligned with, nor convected along, grid lines.

Yokota, Jeffrey W.↗
DOE OSTI2020

A Multiple Filter Based Neural Network Approach to the Extrapolation of Adsorption Energies on Metal Surfaces for Catalysis Applications

Computational catalyst discovery involves the development of microkinetic reactor models based on estimated parameters determined from density functional theory (DFT). For complex surface chemistries, the number of reaction intermediates can be very large, and the cost of calculating the adsorption energies by DFT for all surface intermediates even for one active site model can become prohibitive. In this paper, we have identified appropriate descriptors and machine learning models that can be used to predict a significant part of these adsorption energies given data on the rest of them. Furthermore, our investigations also included the case when the species data used to train the predictive model are of different size relative to the species the model tries to predict—this is an extrapolation in the data space which is typically difficult with regular machine learning models. Due to the relative size of the available data sets, we have attempted to extrapolate from the larger species to the smaller ones in the current work. Here, we have developed a neural network based predictive model that combines an established additive atomic contribution based model with the concepts of a convolutional neural network that, when extrapolating, achieves a statistically significant improvement over the previous models.

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

In-operando surface-sensitive probing of electrochemical reactions on nanoparticle electrocatalysts: Spectroscopic characterization of reaction intermediates and elementary steps of oxygen reduction reaction on Pt

In this paper we present an in-operando spectroscopic study of the reaction intermediates involved in ORR on electrified Pt nanoparticle electrocatalysts. To accomplish this, we have synthesized Ag-Pt core–shell nanoparticles, that contain a thin shell of Pt (~1 nm) uniformly deposited on a larger Ag core (~60 nm). We show that these nanostructures are ideal platforms for in-operando Plasmon Enhanced Raman Spectroscopy (PERS) of ORR on Pt. We combined these PERS studies with DFT calculations to assign the measured vibrational spectra to relevant surface intermediates as a function of electrocatalyst potential. Overall, these vibrational assignments were further verified and validated by performing PERS measurements using de-oxygenated and heavy oxygen (O 2 -18) saturated electrolyte. These studies allowed us to identity the presence of critical reaction intermediates (OH, O 2 , OOH, and H 2 O) as the function of operating voltage on the Pt surface and derive voltage-dependent elementary step mechanisms of the reaction.

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗