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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 991 records · Page 55
All sourcesNASA NTRSDOE OSTI
DOE OSTI2021

Prediction of Leakage Current and Depletion Voltage in Silicon Detectors Under Extraterrestrial Radiation Conditions

Silicon detection is a mature technology for registering the passage of charged particles. At the same time it continues to evolve toward increasing radiation tolerance as well as precision and adaptability. For these reasons it is likely to remain a critical element of detection of systems associated with extraterrestrial exploration. Silicon sensor leakage current and depletion voltage depend on the integrated fluence received by the sensor and on its thermal history during and after the irradiation process. For minimal assumptions on shielding and hence on the particle energy spectrum, and using published data on Martian ground temperature, we predict the leakage current density and the depletion voltage, as a function of time, of silicon sensors in transit to and deployed continuously on the Mars surface for a duration of up to 28 Earth-years, for several sensor geometries and a worst-case temperature scenario.

72 PHYSICS OF ELEMENTARY PARTICLES AND FIELDS↗
DOE OSTI2020

Cation, Anion, and Radical Isomers of C4H4N: Computational Characterization and Implications for Astrophysical and Planetary Environments

Nitrogen-containing ions and molecules in the gas phase have been detected in non-Earth environments such as dark molecular clouds and more recently in the atmosphere of Saturn's moon Titan. These molecules may serve as precursors to larger heterocyclic structures that provide the foundation of complex biological molecules. On Titan, molecules of m/z 66 have been detected by the Cassini mission, and species of the empirical formula C 4 H 4 N may contribute to this signature. We have characterized seven isomers of C 4 H 4 N in anionic, neutral radical, and cationic states using density functional theory. Structures were optimized using the range-separated hybrid ωB97X-V with the cc-pVTZ and aug-cc-pVTZ basis sets. Anionic and radical C4H4N favor cyclic structures with aromatic and quasi-aromatic electron arrangements, respectively. Interestingly, ionization from the radical surface to the cation induces significant changes in structural stability, and the global minimum for positively charged isomers is CH 2 CCHCNH + , a pseudo-linear species reminiscent of cyanoallene. Select formation pathways to these structures from Titan's existing or postulated gas-phase species, reactions that are also relevant for other astrophysical environments, are discussed. By characterizing C 4 H 4 N isomers, we have identified energetically stable anionic, radical, and cationic structures that may be present in Titan's atmosphere and dark molecular clouds.

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗
NASA NTRS1985

Slow-mode shocks - A semipermanent feature of the distant geomagnetic tail

A survey is made of the relative frequency of encounters with slow-mode shocks observed by ISEE 3 in the distant geomagnetic tail. The association of these shocks with the phase of substorm activity as evidenced by enhanced currents in the auroral ionosphere and enhanced energetic-particle populations at geostationary orbit is also documented. During the 25 days between January 18 and February 11, 1983, 26 unambiguous examples of slow shocks were observed. Although a very strong association with the level of geomagnetic activity is found, shocks were observed during all phases of substorm activity including one during quiet conditions. Slow-mode shocks must therefore be a semipermanent feature of the bounding surfaces which separate lobe and plasma sheet particle populations in the distant geomagnetic tail.

Feldman, W. C.↗
NASA NTRS1996

Studies of plasma flow past Jupiter's satellite Io

We have investigated the interaction of Io, Jupiter's innermost Galilean satellite, with the Io plasma torus. The interaction of Io with the plasma surrounding it has been a subject of interest for almost 30 years, dating from the discovery by Bigg (1964) that radio emissions from the Jovian magnetosphere are controlled by Io's position. Since that time, both ground-based and spacecraft observations have shown that Io is a unique satellite that influences the Jovian magnetosphere in important ways. In particular, material from Io is a major source of plasma for the magnetosphere, and the energy that this plasma harnesses from Jupiter's co-rotating magnetic field is an important power source for the magnetosphere. It is apparent that the local interaction of the torus plasma with Io plays a key role in the formation, composition, and energetics of the Io torus; the interaction is also highly nonlinear. We have modeled this interaction using time-dependent three-dimensional magnetohydrodynamic (MHD) simulations. During this past year, we have used NASA support to develop a new MHD code to study the interaction. As part of the Galileo spacecraft's recent successful insertion into orbit around Jupiter, the spacecraft passed within 900 km of Io's surface. Our calculations have focused on using Galileo particles and fields data to examine a question that was not resolved by the Voyager observations: Does Io have an intrinsic magnetic field? In this progress summary, we describe our efforts on this problem to date.

Linker, Jon↗
NASA NTRS1995

MP2 Studies of Relativistic Effects on the Linear Stationary Points of the H+Cl2 Yields HCl+Cl and Cl+HCl Yields ClH+Cl Reactions

The influence of relativistic effects on the linear stationary points of the potential energy surfaces of the ClHCl and HCl2 systems is studied. Scalar relativistic effects have little influence on the geometries and the energies of these points. Spin-orbit effects have no influence on the barrier of the forward reaction of H with Cl2, but increase the reaction energy. The total relativistic effect is an increase of the reaction energy by 2.3 kJ /mol. The barrier for the iso-energetic exchange reaction of HCl with Cl is decreased by 0.5 kJ /mol due to the scalar relativistic effects. This small decrease is cancelled by the larger increase of 2.5 kJ /mol due to spin-orbit effects, giving a total relativistic effect of 2.0 kJ /mol.

Visscher, L.↗
NASA NTRS2013

Simplified Mantle Architecture and Distribution of Radiogenic Power

The mantle components that represent the source region of ocean island basalts (OIB) and feed hotspot volcanism are predicted to contain 160 +/- 20 (2σ(sub m)) ng/g Th, a heat‐producing element. This critical model composition indicates that the OIB source region (OSR) comprises a significant amount of recycled oceanic crust and constitutes 19(sup +3)(sub −2) (2σ(sub m))% of the mantle by mass. The mass fraction of this reservoir supports a mantle architecture with a basal thermochemical layering at an average depth of 2000 +/- 100 (2σ(sub m)) km or two thermochemical piles that extend up to midmantle levels. The hotspot source described here generates 10 pW/kg of radiogenic heat and supplies 7.3 TW to the planet's total surface heat flux. Given that the silicate portion of the Earth produces some 20.4 TW of radiogenic power, with 7.2 TW derived from the continental crust, the mantle source responsible for mid‐ocean ridge volcanism provides only 5.9 TW of radiogenic power (or <2 pW/kg). As a result, the source of hotspots generates >5x more radiogenic heat than the source of mid‐ocean ridges, thus contributing to the energetics that drive mantle convection and potentially the formation of long‐lived plumes via bottom heating of the modern mantle. The potential for a sequestered or unsampled mantle reservoir would impact the relative mass fractions of the source regions of OIB and mid‐ocean ridge volcanism but not the compositional model of the OSR presented here.

Arevalo, Ricardo, Jr.↗
DOE OSTI2020

Determining the hydration energetics on carbon-supported Ru catalysts: An adsorption calorimetry and density functional theory study

Fundamental knowledge on the energetics at the interface between a water layer and a metal catalyst is essential so as to understand the roles that water can play in the synthesis, activation and regeneration of noble metal-based catalysts. Here, we report the direct measurement of the enthalpy of water adsorption (Δh ads ) on activated carbon (C) and activated C-supported Ru nanoparticles, which are promising catalyst as applied to the hydrogenation/hydrodeoxygenation (HDO) of oxygenates (phenolics, aldehydes, etc.). Specifically, the near-zero coverage enthalpy of water adsorption on a C-supported Ru catalyst is -75.3 ± 0.4 kJ/(mol water), suggesting favorable water–metal binding. This is much more exothermic than that on C, which has an enthalpy of adsorption of -50.3 ± 1.3 kJ/(mol water). Despite the favorable initial binding, the magnitudes of enthalpies of water condensation on C and Ru-C indicate that overall, their surfaces are both hydrophobic. Moreover, the experimentally-measured near-zero coverage water adsorption enthalpy at the Ru sites is in very good agreement with our density functional theory based calculations. At low coverages, we obtain a water binding energy of -61.7 kJ/(mol water), which increases to -78.1 kJ/(mol water) at saturation. Complementary results are also obtained from a thermal analysis, which employed a thermogravimetric analysis–differential scanning calorimetry–mass spectrometry (TG-DSC-MS), a spectroscopic investigation using ex situ diffuse reflectance infrared Fourier transform spectroscopy (DRIFTS) and a morphological evaluation with transmission electron microscopy (TEM). We point out that in carbon-supported metal catalysts, such as Ru-C, a strong hydration at near-zero coverage and relative weak water-surface interactions occurs upon saturation. Such heterogeneity is essential and crucial for catalytic hydrogenation/HDO reactions that involve balanced interactions among the water-rich reactant mixture and nonpolar organic products.

09 BIOMASS FUELS↗
DOE OSTI2025

The Remarkable I 2 O 3 Molecule: A New View from Theory

Atmospheric iodine chemistry has garnered increasing attention as a result of increased iodine emissions. A key subset of this chemistry involves iodine oxides (I 2 O 2–5 ), which serve as precursors to particle formation. Among these, I 2 O 3 is the simplest iodine oxide involved in particle formation, but it has remained undetected in the atmosphere. Previous theoretical studies have characterized this peculiar molecule, primarily using energies to refine geometries obtained at low levels of theory. Due to the reemerging interest in I 2 O 3 , this study presents geometries optimized at the CCSD(T)/aug-cc-pwCVTZ-PP level of theory─marking the first instance, to the best of our knowledge, where this system has been studied exclusively with CCSD(T). Harmonic vibrational frequencies were computed at the same level of theory. Final energetics were obtained using the very high level CCSDT(Q) method with basis sets up to quintuple-zeta cardinality (aug-cc-pwCV5Z-PP) and extrapolated to the CBS limit to yield CCSDT(Q)/CBS//CCSD(T)/aug-cc-pwCVTZ-PP energies. These energies include harmonic zero-point vibrational energy corrections and scalar relativistic energy corrections. Additionally, this study discovers new isomers along the I 2 O 3 potential energy surface, a novel contribution to the field. The performance of different computational methods and DFT functionals commonly used in atmospheric chemistry is also assessed relative to high-level theoretical methods.

basis sets↗
NASA NTRS1994

Operating in the space plasma environment: A spacecraft charging study of the Solar X-ray Imager

This study presents the results of a spacecraft charging effects protection study conducted on the Solar X-ray Imager (SXI). The SXI is being developed by NASA Marshall Space Flight Center for NOAA's Space Environment Laboratory, and will be used to aid in forecasting energetic particle events and geomagnetic storms. Images will provide information on the intensity and location of solar flares, coronal mass ejections, and high speed solar streams. The SXI will be flown on a next-generation GOES sometime in the mid to late 1990's. Charging due to the encounter with a worst-case magnetic substorm environment is modeled using the NASCAP/GEO computer code. Charging levels of exterior surfaces and the floating potential of the spacecraft relative to plasma are determined as a function of spacecraft design, operational configuration, and orbital conditions. Areas where large surface voltage gradients exist on or near the SXI are identified as possible arc-discharge sites. Results of the charging analysis are then used to develop design recommendations that will limit the effects of spacecraft charging on the SXI operation.

Herr, Joel L.↗
DOE OSTI2025

Performance of Diffusion Monte Carlo Calculations for Predicting the Relative Energies of Quinoidal and Nonquinoidal Species

Coupled cluster singles and doubles with perturbative triples [CCSD(T)] and single determinant fixed-node diffusion Monte Carlo (SD-DMC) have emerged as two of the most useful methods for providing benchmark reaction and interaction energies of chemical systems without strong static correlation. The errors in DMC energies are dominated by an inexact description of the nodal surfaces for electron exchange. One of the main approaches to addressing the fixed-node error is to use multideterminant (MD) trial wave functions. We consider here the energy differences between pairs of related molecules with aromatic and quinoidal structures as well as between quinoidal isomers. Quinoidal systems tend to have some diradical character, leading one to anticipate that SD-DMC calculations may face challenges in accurately describing their energetics. The MD trial wave functions were generated from the complete active space calculations. A comparison is made with the predictions of well-converged CCSD(T) calculations.

basis sets↗
DOE OSTI2023

Mechanistic Insights into Nonoxidative Ethanol Dehydrogenation on NiCu Single-Atom Alloys

Ethanol dehydrogenation presents a promising pathway towards the production of acetaldehyde, a valuable building block in chemicals production. Under non-oxidative conditions, the reaction is facilitated by supported Cu nanoparticles which afford reasonable activity and high selectivity. The stability issues associated with Cu nanoparticle sintering can be addressed by the addition of small amounts of Ni, which further boost reactivity while retaining selectivity. Despite the promise of NiCu single-atom alloys for non-oxidative ethanol dehydrogenation, little is known about the role of each component and the pathway of this mechanistically complex process. Herein, kinetic investigations from reactor tests identify C-H bond scission as the rate limiting step, while 1-hydroxyethyl is detected as the intermediate via IR spectroscopy. Temperature program desorption studies are employed to examine the effect of Ni coverage and to demonstrate that Ni atoms activate ethanol selectively at lower temperatures, resulting in higher acetaldehyde yield than pure Cu. Temperature program desorption experiments also reveal the spillover of intermediates from the Ni atom to neighboring Cu sites as a relevant step in the reaction pathway. Density functional theory calculations are used to investigate the 2 reaction energetics and to confirm that C-H bond scission is the initial reaction step, while a clear effect of H 2 partial pressure on the reaction pathway is realized. Further, counter to the expected behavior that all reaction steps take place on the Ni atoms, our degree of rate control analysis reveals that a mechanism involving spillover of the 1-hydroxyethyl intermediate from the Ni atom to the Cu surface, where it will dehydrogenate further, is more likely. Furthermore, our combined kinetic, spectroscopic, and theoretical approach sheds light on this complex reaction mechanism and represents a promising method for the understanding and designing of highly active, selective, and stable single-atom alloys for other multistep catalytic processes.

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗
NASA NTRS1986

Numerical simulations of rarefied reentry flows

A review of recent calculations obtained with Bird's direct simulation Monte Carlo (DSMC) method is presented for the transitional flowfield encountered at reentry conditions. Consequently, the emphasis is the real-gas effects resulting from a highly energetic nonequilibrium flow. The DSMC calculations for both wide-angle and slender bodies are compared with continuum calculations. The wide-angle body calculations simulate the windward nose of the Shuttle Orbiter and projected aeroassisted orbital transfer vehicles. For the slender, blunted configurations, both two-dimensional and axisymmetric results are presented. Comparisons between the DSMC and continuum calculations show the altitude range where differences in flowfield structure and surface quantities become significant.

Moss, James N.↗
NASA NTRS1991

Bremsstrahlung and energetic electrons in supernovae

Explicit Monte Carlo calculations are presented for the rate of Compton scattering and for the spectrum recoil electrons per gram at discrete depths within models of supernovae, with emphasis on the bremsstrahlung emissivity within supernova interiors. The spectrum of the bremsstrahlung emissivity is calculated at E to the -1.3 for a wide range of supernova models. The radial and temporal dependence of that emissivity is calculated for two models of SN 1987A and for one model of a Type Ia and of a He core explosion model of a Type Ib. The spectrum emerging from the surface, which is then evaluated by Monte Carlo techniques, was found to be sensitive to the photoelectric opacity and inverted by it, i.e., the spectral luminosity of the bremsstrahlung component increases slowly between 1 and 30 keV even though the emissivity declines with energy within that energy band. The bremsstrahlung luminosity was found to dominate that of the primary scattered gammas for E of less than 20 keV.

Clayton, Donald D.↗
NASA NTRS2000

Reconnection Remnants in the Magnetic Cloud of October 18-19, 1995: A Shock, Monochromatic Wave, Heat Flux Dropout and Energetic Ion Beam

Evidence is presented that the WIND spacecraft observed particle and field signatures on October 18-19, 1995 due to reconnection near the footpoints of a magnetic cloud (i.e., between 1 and 5 solar radii). These signatures include: (1) an internal shock traveling approximately along the axis of the magnetic cloud, (2) a simple compression of the magnetic field consistent with the footpoint magnetic fields being thrust outwards at speeds much greater than the solar wind speed, (3) an electron heat flux dropout occurring within minutes of the shock indicating a topological change resulting from disconnection from the solar surface, (4) a very cold 5 keV proton beam and (5) an associated monochromatic wave. We expect that, given observations of enough magnetic clouds, Wind and other spacecraft will see signatures similar to the ones reported here indicating reconnection. However, these observations require the spacecraft to be fortuitously positioned to observe the passing shock and other signatures and will therefore be associated with only a small fraction of magnetic clouds. Consistent with this, a few magnetic clouds observed by Wind have been found to possess internal shock waves.

Collier, Michael R.↗
NASA NTRS2004

Growth Modes and Energetics of 101 Face Lysozyme Crystal Growth

From analyses of lysozyme 101 face growth rate data using a 2D nucleation model for layer-by-layer growth, we find the effective barrier for crystal growth to be gamma = 1.0 +/- 0.2 x 10(exp -13) erg/molecule. The magnitude of the effective barrier is 2.4 +/- 0.5 k(sub beta)T, at 22 C. We also find that beyond a critical solution supersaturation, sigma(sub c), crystal growth rates are more accurately described by a kinetic roughening hypothesis. Beyond sigma(sub c), crystals grow by the continuous addition of molecules anywhere on the crystal surface rather than layer-by-layer. The magnitude of the critical supersaturation (sigma(sub c), = 1.7 +/- 0.2) for a crossover from a layer-by-layer to continuous growth is found to be statistically independent of the solution conditions that vary with buffer pH, temperature or precipitant concentration. Using the experimentally determined values for gamma and sigma(sub c), we find the crystal growth unit to be comprised of 7 +/- 3 molecules. The energy barrier, E(sub c), for the continuous addition of the growth Units is 6.2 +/- 0.3 x 10(exp -13) erg/molecule or 15 +/1 1 k(sub beta)T at 22C.

Gorti, Sridhar↗
DOE OSTI2024

Commissioning of a modulated pulse-power magnetron sputtering system for depositing niobium thin films

A modulated pulse-power magnetron sputtering system (MPPMS) was commissioned and used to deposit niobium on copper. MPPMS utilizes a modulated pulse train with high peak-to-average energy ratios, thereby increasing the energy density leading to the production of the energetic ions. The MPPMS modulator was designed and constructed based on large voltage/current IGBT modules, which can be externally modulated, produce bi-polar waveforms, and are readily available. A high voltage power supply provides moderate current to the IGBT module to create the precise pulse structure. The MPPMS system was used to deposit ~1 mm thick, niobium film on a copper substrate held at ~77 K to minimize Nb atom surface diffusion and maximize intrinsic film energy. Finally, the Nb film had an average grain size of ~8 nm.

42 ENGINEERING↗
DOE OSTI2021

Underlying Mechanisms of Hot Carrier-Driven Reactivity on Bimetallic Nanostructures

Bimetallic nanostructures exhibit unique catalytic activity and selectivity that is not evident for their monometallic analogs. Such nanostructures contain plasmonic metals, such as gold or silver, that afford highly efficient harvesting of electromagnetic radiation and its conversion into hot carriers. These highly energetic species are transferred to the catalytic metal sub-component of the bimetallic nanostructure, where a large spectrum of chemical reactions may be catalyzed. The strength of the electric field and the interplay between catalytic and plasmonic metals at the nanoscale are thus critically important for the catalytic activity of bimetallic nanostructures. In this study, we investigate the relationship between the catalytic activity and local electric fields sustained on the surface of gold-palladium (Au@PdNPs) and gold-platinum (Au@PtNPs) nanoplates using tip-enhanced Raman spectroscopy (TERS). We image the spatially varying magnitudes of rectified (DC) local electric fields on the surface of these nanostructures and compare them to fields sustained on the surface of monometallic nanoplates. We find substantially larger electric field magnitudes on Au@PdNPs and Au@PtNPs as compared to their monometallic analogs. These findings suggest that catalytic efficiency of bimetallic nanostructures may be mediated and potentially tuned through precise control of electric fields sustained on their surfaces.

Li, Zhandong↗