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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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All sourcesNASA NTRSDOE OSTI
DOE OSTI2024

Strategies to Obtain Reliable Energy Landscapes from Embedded Multireference Correlated Wavefunction Methods for Surface Reactions

Embedded correlated wavefunction (ECW) theory is a powerful tool for studying ground- and excited-state reaction mechanisms and associated energetics in heterogeneous catalysis. Several factors are important to obtaining reliable ECW energies, critically the construction of consistent active spaces (ASs) along reaction pathways when using a multireference correlated wavefunction (CW) method that relies on a subset of orbital spaces in the configuration interaction expansion to account for static electron correlation, e.g., complete AS self-consistent field theory, in addition to the adequate partitioning of the system into a cluster and environment, as well as the choice of a suitable basis set and number of states included in excited-state simulations. Here, in this work, we conducted a series of systematic studies to develop best-practice guidelines for ground- and excited-state ECW theory simulations, utilizing the decomposition of NH 3 on Pd(111) as an example. We determine that ECW theory results are relatively insensitive to cluster size, the aug-cc-pVDZ basis set provides an adequate compromise between computational complexity and accuracy, and that a fixed-clean-surface approximation holds well for the derivation of the embedding potential. Additionally, we demonstrate that a merging approach, which involves generating ASs from the molecular fragments at each configuration, is preferable to a creeping approach, which utilizes ASs from adjacent structures as an initial guess, for the generation of consistent potential energy curves involving open-d-shell metal surfaces, and, finally, we show that it is essential to include bands of excited states in their entirety when simulating excited-state reaction pathways.

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗
DOE OSTI2019

A termination-insensitive and robust electron gas at the heterointerface of two complex oxides

The single-crystal SrTiO 3 (001) has two different surface terminations, TiO 2 and SrO. One most remarkable observation in previous studies is that only the heterointerfaces with TiO 2 -terminated SrTiO 3 , which usually combines with polar oxides such as LaAlO 3 , host an electron gas. Here we show that a robust electron gas can be generated between a non-polar oxide, CaHfO 3 , and SrTiO 3 (001) with either termination. Unlike the well-known electron gas of LaAlO 3 /SrTiO 3 , the present one of CaHfO 3 /SrTiO 3 essentially has no critical thickness of CaHfO 3 , can survive a long-time oxygen annealing at high temperature, and its transport properties are stable under exposure to water and other polar solvents. By electrostatic gating through CaHfO 3 , field-effect devices are demonstrated using CaHfO 3 /SrTiO 3 heterointerfaces with both terminations. These results show that the electron gas reported in the present study is unique and promising for applications in oxide electronics.

36 MATERIALS SCIENCE↗
NASA NTRS2012

Hardware QA: Preparing and Certifying a Rover to Land on the Surface of Mars

The Mars Science Laboratory Project presented multiple challenges of complexity for hardware QA personnel. Technical complexity was a major challenge. This is a one-of-kind never-before-been-built Spacecraft with a nuclear-powered Rover the size of a small SUV. It features a never-before-been-used Skycrane landing system featuring a Descent Stage which is a complex spacecraft within itself. Equally complex was figuring out how to support multiple activities at multiple facilities in this country and around the world at the same time.

technical challenges↗
NASA NTRS1971

Hypersonic shock wave interaction and impingement

An experimental investigation was conducted on space shuttle type, body-wing configurations. The purpose of the investigation was to determine the effects of body and wing geometry on the hypersonic shock structure about these vehicles and on the resulting surface impingement of interior flow field shock and expansion waves. Schlieren photographs and thermographic phosphor paint data were obtained on three body cross sections with three wing planforms at 40, 50 and 60 degree angles of attack. Specific configuration data were obtained at 0 and 30 degree angles of attack to develop trends. These data were obtained at a nominal Mach number of 13.5 and a freestream unit Reynolds number of 0.7 million per foot. For comparison with these straight wing configurations, data were also obtained on a model of a point design, high cross-range, delta wing orbiter at 40, 50 and 60 degree angles of attack. As expected, the data on this delta wing orbiter indicated that the shock intersection/impingement phenomena associated with straight wing vehicles are considerably more complex than, and result in both windward and leeward surface heating regions not present on, the delta configuration.

Kessler, W. C.↗
NASA NTRS2022

On the paragenetic modes of minerals: A mineral evolution perspective

A systematic survey of 57 different paragenetic modes distributed among 5659 mineral species reveals patterns in the diversity and distribution of minerals related to their evolving formational environments. The earliest minerals in stellar, nebular, asteroid, and primitive Earth contexts were dominated by relatively abundant chemical elements, notably H, C, O, Mg, Al, Si, S, Ca, Ti, Cr, and Fe. Significant mineral diversification subsequently occurred via two main processes, first through gradual selection and concentration of rarer elements by fluid-rock interactions (for example, in hydrothermal metal deposits, complex granite pegmatites, and agpaitic rocks), and then through near-surface biologically mediated oxidation and weathering. We find that 3349 mineral species (59.2%) are known from only one paragenetic context, whereas another 1372 species (24.2%) are associated with two paragenetic modes. Among the most genetically varied minerals are pyrite, albite, hornblende, corundum, magnetite, calcite, hematite, rutile, and baryte, each with 15 or more known modes of formation. Among the most common paragenetic modes of minerals are near-surface weathering/oxidation (1998 species), subsurface hydrothermal deposition (859 species), and condensation at volcanic fumaroles (459 species). In addition, many species are associated with compositionally extreme environments of highly differentiated igneous lithologies, including agpaitic rocks (726 species), complex granite pegmatites (564 species), and carbonatites and related carbonate-bearing magmas (291 species). Biological processes lead to at least 2707 mineral species, primarily as a consequence of oxidative weathering but also through coal-related and other taphonomic minerals (597 species), as well as anthropogenic minerals, for example as byproducts of mining (603 minerals). However, contrary to previous estimates, we find that only ~34% of mineral species form exclusively as a consequence of biological processes. By far the most significant factor in enhancing Earth’s mineral diversity has been its dynamic hydrological cycle. At least 4583 minerals—81% of all species—arise through water-rock interactions. A timeline for mineral-forming events suggests that much of Earth’s mineral diversity was established within the first 250 million years. If life is rare in the universe, then this view of a mineralogically diverse early Earth provides many more plausible reactive pathways over a longer timespan than previous models. If, however, life is a cosmic imperative that emerges on any mineral- and water-rich world, then these findings support the hypothesis that life on Earth developed rapidly in the early stages of planetary evolution

Robert M. Hazen↗
NASA NTRS1977

The photometric functions of Phobos and Deimos. III - Surface photometry of Phobos

Mariner 9 television pictures of Phobos are used to study the uniformity of a certain photometric scattering parameter over the surface of the satellite, assuming that the scattering law for Phobos can be represented by the Hapke-Irvine equation. Ways of avoiding topographically irregular areas are discussed, phase functions for Phobos are obtained from scans along the photometric equator, and the photometric behavior of selected areas not along this equator is examined. Searches are conducted for anomalously bright areas and evidence of solid rock on the surface. The results indicate that: (1) at least three large regions on the surface of Phobos are covered by a dark material of complex texture which scatters light according to the Hapke-Irvine law; (2) the average intrinsic phase coefficient of this material is 0.020 mag/deg over the phase-angle range from 20 to 80 deg; (3) even the topographically irregular areas have photometric properties similar to those of the three smooth regions; (4) the surface of Phobos is rougher than that of Deimos on the largest scale; and (5) apparent bright patches are most likely caused by local tilts of the surface.

Noland, M.↗
NASA NTRS1985

A study of the polarization of light scattered by vegetation

This study was undertaken in order to better understand the factors that govern the polarization of light scattered from vegetation and soils. The intensity and polarization of light scattered by clover and grass in vivo and soil were measured at a number of different angles of incidence and reflectance. Both individual leaves and natural patches of leaves were measured. The light transmitted through the leaves was found to be negatively polarized. The light scattered from the upper leaf surface was found to be positively polarized in a manner which could be accounted for qualitatively but not quantitatively by the Fresnel reflection coefficients modified by a shadowing function of the form cos sup2 (g/2), where g is the phase angle. Findings indicate that the polarization of light scattered by vegetation is a more complex process than previously thought, and that besides the surface-scattered component of light, the volume-scattered and multiply-scattered components also contribute significantly to the polarization.

Woessner, P. N.↗
NASA NTRS2011

Filamentous Trichomic Prokaryotes in Carbonaceous Meteorites: Indigenous Microfossils, Minerals, or Modern Bio-Contaminants?

Large complex filaments have been detected in freshly fractured interior surfaces of a variety of carbonaceous meteorites. Many exhibit the detailed morphological and morphometric characteristics of known filamentous trichomic prokaryotic microorganisms. In this paper we review prior studies of filamentous microstructures encountered in the meteorites along with the elemental compositions and characteristics of the, fibrous evaporite minerals and filamentous cyanobacteria and homologous trichomic sulfur bacteria. The meteorite images and elemental compositions will compared with data obtained with the same instruments for abiotic microstructures and living and fossil microorganisms in order to evaluate the relative merits of the alternate hypotheses that have been advanced to explain the nature and characteristics of the meteorite filaments. The possibiility that the filaments found in the meteorites may be comprise modern bio-contaminants will be evaluated in light of their observed elemental compositions and data by other researchers on the detection of indigenous complex organic biosignatures, and extraterrestrial amino acids and nucleobases found in the Murchison CM2 and the Orgueil CI1 carbonaceous meteorites.

Hoover, Richard B.↗
DOE OSTI2018

Detecting the undetectable: The role of trace surfactant in the Jones-Ray effect

We report the surface tension of dilute salt water is a fundamental property that is crucial to understanding the complexity of many aqueous phase processes. Small ions are known to be repelled from the air-water surface leading to an increase in the surface tension in accordance with the Gibbs adsorption isotherm. The Jones-Ray effect refers to the observation that at extremely low salt concentration the surface tension decreases in apparent contradiction with thermodynamics. Determining the mechanism that is responsible for this Jones-Ray effect is important for theoretically predicting the distribution of ions near surfaces. Here we use both experimental surface tension measurements and numerical solution of the Poisson-Boltzmann equation to demonstrate that very low concentrations of surfactant in water create a Jones-Ray effect. We also demonstrate that the low concentrations of surfactant necessary to create the Jones-Ray effect are too small to be detectable by surface sensitive spectroscopic measurements. The effect of surface curvature on this behavior is also examined and the implications for unexplained bubble phenomena is discussed. Finally, this work suggests that the purity standards for water may be inadequate and that the interactions between ions with background impurities are important to incorporate into our understanding of the driving forces that give rise to the speciation of ions at interfaces.

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗
NASA NTRS2017

Mapping of the Resistance of a Superconducting Transition Edge Sensor as a Function of Temperature, Current, and Applied Magnetic Field

We have measured the resistance R (T, I, B(sub ext) of a superconducting transition edge sensor over the entire transition region on a fine scale, producing a four-dimensional map of the resistance surface. The dimensionless temperature and current sensitivities (alpha equivalence partial derivative log R/partial derivative log T|(sub I) and beta equivalence partial derivative log R/partial derivative log I|(sub T) of the TES resistance have been determined at each point. alpha and beta are closely related to the sensor performance, but show a great deal of complex, large amplitude fine structure over large portions of the surface that is sensitive to the applied magnetic field. We discuss the relation of this structure to the presence of Josephson weak link fringes.

Zhang, Shou↗
NASA NTRS1948

Lifting-surface-theory aspect-ratio corrections to the lift and hinge-moment parameters for full-span elevators on horizontal tail surfaces

A limited number of lifting-surface-theory solutions for wings with chordwise loadings resulting from angle of attack, parabolic-ac camber, and flap deflection are now available. These solutions were studied with the purpose of determining methods of extrapolating the results in such a way that they could be used to determine lifting-surface-theory values of the aspect-ratio corrections to the lift and hinge-moment parameters for both angle-of-attack and flap-deflection-type loading that could be used to predict the characteristics of horizontal tail surfaces from section data with sufficient accuracy for engineering purposes. Such a method was devised for horizontal tail surfaces with full-span elevators. In spite of the fact that the theory involved is rather complex, the method is simple to apply and may be applied without any knowledge of lifting-surface theory. A comparison of experimental finite-span and section value and of the estimated values of the lift and hinge-moment parameters for three horizontal tail surfaces was made to provide an experimental verification of the method suggested. (author)

Swanson, Robert S↗
DOE OSTI2025

Hydrogen and water interactions with CrMnFeCoNi alloy from density functional theory calculations

High entropy alloys (HEAs) are a promising class of materials with remarkable mechanical and catalytic properties. Among these, the quinary CrMnFeCoNi alloy (also called “Cantor alloy”) has attracted considerable attention given its thermodynamic stability and remarkable mechanical properties under different temperatures. Given that various degradation mechanisms involve multiple contaminants, such as hydrogen and water in hydrogen embrittlement and surface poisoning, respectively, understanding their interactions with the Cantor alloy is critical for its practical applications as structural, nuclear, or hydrogen storage material. In this work, we perform first-principles calculations based on Density Functional Theory (DFT) to investigate such interactions when considering various microstructures, including bulk materials and those containing certain defects, such as grain boundaries, stacking faults, and vacancies. We also employ Global Sensitivity Analysis to identify the importance of different factors in the stability of the impurities. We find that the accuracy of the H formation energy is significantly affected by spin polarization and chemical short-range order. The study also identifies a strong tendency for hydrogen interstitials to segregate to Σ5(210)/[001] symmetric tilt grain boundary, even when H concentrations are high, suggesting that a certain type of grain boundaries acts as H sinks within the alloy. Further, this result is reinforced by the low formation energy of vacancy-hydrogen complexes, which can contain multiple hydrogen atoms. Finally, the surface reactivity analysis reveals that the adsorption energy of oxygen and hydroxyl groups is highly sensitive to the specific metal atom involved in the binding, with a clear preference for chromium atoms, which could have implications for the alloy’s oxidation and corrosion behavior.

36 MATERIALS SCIENCE↗
DOE OSTI2024

A coarse-grained model of clay colloidal aggregation and consolidation with explicit representation of the electrical double layer

The aggregation of clay minerals in liquid water exemplifies colloidal self-assembly in nature. These negatively charged aluminosilicate platelets interact through multiple mechanisms with different sensitivities to particle shape, surface charge, aqueous chemistry, and interparticle distance and exhibit complex aggregation structures. Experiments have difficulty resolving the associated colloidal assemblages at the scale of individual particles. Conversely, all-atom molecular dynamics (MD) simulations provide detailed insight on clay colloidal interaction mechanisms, but they are limited to systems containing a few particles. We develop a new coarse-grained (CG) model capable of representing assemblages of hundreds of clay particles with accuracy approaching that of MD simulations, at a fraction of the computational cost. Our CG model is parameterized based on MD simulations of a pair of smectite clay particles in liquid water. A distinctive feature of our model is that it explicitly represents the electrical double layer (EDL), i.e., the cloud of charge-compensating cations that surrounds the clay particles. Our model captures the simultaneous importance of long-range colloidal interactions (i.e., interactions consistent with simplified analytical models, already included in extant clay CG models) and short-range interactions such as ion correlation and surface and ion hydration effects. The resulting simulations correctly predict, at low solid-water ratios, the existence of ordered arrangements of parallel particles separated by water films with a thickness up to ~10 nm and, at high solid-water ratios, the coexistence of crystalline and osmotic swelling states, in agreement with experimental observations.

54 ENVIRONMENTAL SCIENCES↗
NASA NTRS2009

Better Spectrometers, Beautiful Spectra and Confusion for All

The confluence of enormous improvements in submillimeter receivers and the development of powerful large scale observatories is about to force astrophysics and the sciences that support it to develop novel approaches for interpretation of data. The historical method of observing one or two lines and carefully analyzing them in the context of a simple model is now only applicable for distant objects where only a few lines are strong enough to be observable. Modern observatories collect many GHz of high signal-to-noise spectra in a single observation and in many cases, at sufficiently high spatial resolution to start resolving chemically distinct regions. The observatories planned for the near future and the inevitable upgrades of existing facilities will make large spectral data sets the rule rather than the exception in many areas of molecular astrophysics. The methodology and organization required to fully extract the available information and interpret these beautiful spectra represents a challenge to submillimeter astrophysics similar in magnitude to the last few decades of effort in improving receivers. The quality and abundance of spectra effectively prevents line-by-line analysis from being a time efficient proposition, however, global analysis of complex spectra is a science in its infancy. Spectroscopy at several other wavelengths have developed a number of techniques to analyze complex spectra, which can provide a great deal of guidance to the molecular astrophysics community on how to attack the complex spectrum problem. Ultimately, the challenge is one of organization, similar to building observatories, requiring teams of specialists combining their knowledge of dynamical, structural, chemical and radiative models with detailed knowledge in molecular physics and gas and grain surface chemistry to extract and exploit the enormous information content of complex spectra. This paper presents a spectroscopists view of the necessary elements in a tool for complex spectral analysis.

Spectral Analysis↗
DOE OSTI2020

Effect of Natural Fermentation of Sorghum on Resistant Starch Molecular Structure and Fermentation Property

Relevant research results have suggested that fermentation can increase the content of sorghum amylose chains and their retrogradation value. Therefore, this study explored the effect of fermentation pretreatment on the yield, digestibility, molecular structure, and in vitro fermentation property of sorghum-resistant starch by conducting fermentation pretreatment of sorghum and extracting the resistant starch from fermented sorghum with pressure-heat compound enzyme method. The results were as follows. After fermentation pretreatment, the yield of sorghum-resistant starch increased, the digestibility of sorghum-resistant starch reduced, the laminated structure size on the surface of the particles became more uniform, and the stacking mode became more neat and denser. The sorghum-resistant starch prepared before and after fermentation did not produce new chemical groups, and its functional group peak remained unchanged. After fermentation, the weight-average molecular weight of sorghum-resistant starch was elevated, and the percentage content of high- and low-molecular substances increased and decreased, respectively, compared with that of the unfermented sorghum-resistant starch. The percentage content of short-chain branches in the branched chain increased, whereas that of the long-chain branches decreased; the crystallinity of sorghum-resistant starch after fermentation decreased, and the intensity of X-diffraction peak changed slightly before and after fermentation. According to the results of the in vitro fermentation experiments, the fermentation broth of sorghum-resistant starch had the highest content of butyric acid and short-chain fatty acid. Research results reveal that, after fermentation pretreatment, sorghum-resistant starch presented increased yield, more complex molecular structure, heavier molecular weight and more uniform surface morphology, more efficient butyric acid generation, and greater fermentation rate than unfermented sorghum-resistant starch.

Ge, YunFei↗
NASA NTRS1991

Lake Hoare, Antarctica: sedimentation through a thick perennial ice cover

Lake Hoare in the Dry Valleys of Antarctica is covered with a perennial ice cover more than 3 m thick, yet there is a complex record of sedimentation and of growth of microbial mats on the lake bottom. Rough topography on the ice covering the lake surface traps sand that is transported by the wind. In late summer, vertical conduits form by melting and fracturing, making the ice permeable to both liquid water and gases. Cross-sections of the ice cover show that sand is able to penetrate into and apparently through it by descending through these conduits. This is the primary sedimentation mechanism in the lake. Sediment traps retrieved from the lake bottom indicate that rates of deposition can vary by large amounts over lateral scales as small as 1 m. This conclusion is supported by cores taken in a 3 x 3 grid with a spacing of 1.5 m. Despite the close spacing of the cores, the poor stratigraphic correlation that is observed indicates substantial lateral variability in sedimentation rate. Apparently, sand descends into the lake from discrete, highly localized sources in the ice that may in some cases deposit a large amount of sand into the lake in a very short time. In some locations on the lake bottom, distinctive sand mounds have been formed by this process. They are primary sedimentary structures and appear unique to the perennially ice-covered lacustrine environment. In some locations they are tens of centimetres high and gently rounded with stable slopes; in others they reach approximately 1 m in height and have a conical shape with slopes at angle of repose. A simple formation model suggests that these differences can be explained by local variations in water depth and sedimentation rate. Rapid colonization of fresh sand surfaces by microbial mats composed of cyanobacteria, eukaryotic algae, and heterotrophic bacteria produces a complex intercalation of organic and sandy layers that are a distinctive form of modern stromatolites.

NASA Discipline Exobiology↗
NASA NTRS2019

GRAIL-Identified Gravity Anomalies in Oceanus Procellarum: Insight into Subsurface Impact and Magmatic Structures on the Moon

Four, quasi-circular, positive Bouguer gravity anomalies (PBGAs) that are similar in diameter (~90-190 km) and gravitational amplitude (> 140 mGal contrast) are identified within the central Oceanus Procellarum region of the Moon. These spatially associated PBGAs are located south of Aristarchus Plateau, north of Flamsteed crater, and two are within the Marius Hills volcanic complex (north and south). Each is characterized by distinct surface geologic features suggestive of ancient impact craters and/or volcanic/plutonic activity. Here, we combine geologic analyses with forward modeling of high-resolution gravity data from the Gravity Recovery and Interior Laboratory (GRAIL) mission in order to constrain the subsurface structures that contribute to these four PBGAs. The GRAIL data presented here, at spherical harmonic degrees 6–660, permit higher resolution analyses of these anomalies than previously reported, and reveal new information about subsurface structures. Specifically, we find that the amplitudes of the four PBGAs cannot be explained solely by mare-flooded craters, as suggested in previous work; an additional density contrast is required to explain the high-amplitude of the PBGAs. For Northern Flamsteed (190 km diameter), the additional density contrast may be provided by impact-related mantle uplift. If the local crust has a density ~2800 kg/cu.m, then ~7 km of uplift is required for this anomaly, although less uplift is required if the local crust has a lower mean density of ~2500 kg/cu.m. For the Northern and Southern Marius Hills anomalies, the additional density contrast is consistent with the presence of a crustal complex of vertical dikes that occupies up to ~50% of the regionally thin crust. The structure of Southern Aristarchus Plateau (90 km diameter), an anomaly with crater-related topographic structures, remains ambiguous. Based on the relatively small size of the anomaly, we do not favor mantle uplift; however, understanding mantle response in a region of especially thin crust needs to be better resolved. It is more likely that this anomaly is due to subsurface magmatic material given the abundance of volcanic material in the surrounding region. Overall, the four PBGAs analyzed here are important in understanding the impact and volcanic/plutonic history of the Moon, specifically in a region of thin crust and elevated temperatures characteristic of the Procellarum KREEP Terrane.

Deutsch, Ariel N.↗