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At least 829 records · Page 46
All sourcesNASA NTRSDOE OSTI
DOE OSTI2022

Scanning tunneling microscopy and spectroscopy of NiTe 2

Nickel ditelluride is an unusual member of the transition metal dichalcogenide family which has garnered interest due to potential valley spin-polarized surface states near the Fermi level and the presence of Dirac nodes in its electronic band structure. In this work, exfoliation of bulk nickel ditelluride is performed under ultra-high vacuum in order to generate a clean surface for scanning tunneling microscopy and spectroscopy at 4.8 K. Multiple features in the observed electronic density of states are observed in the vicinity of the Fermi level and compared to calculated band structures to elucidate their origins. Finally, our results are consistent with the presence of the spin-polarized surface states, yet indicate trivial states, which are close to the Fermi level, can interfere with their potential utility in spintronic applications.

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

Active Electrostatic flight for airless bodies

The environment near the surface of asteroids, comets, and the Moon is electrically charged due to the Sun’s photoelectric bombardment and lofting dust, which follows the Sun illumination as the body spins. Charged dust is ever present, in the form of dusty plasma, even at high altitudes, following the solar illumination. If a body with high surface resistivity is exposed to the solar wind and solar radiation, sunexposed areas and shadowed areas become differentially charged. The E-Glider (Electrostatic Glider) is an enabling capability for operation at airless bodies, a solution applicable to many types of in-situ missions, which leverages the natural environment. This platform directly addresses the "All Access Mobility" Challenge, one of the NASA’s Space Technology Grand Challenges. Exploration of comets, asteroids, moons and planetary bodies is limited by mobility on those bodies. The lack of an atmosphere, the low gravity levels, and the unknown surface soil properties pose a very difficult challenge for all forms of know locomotion at airless bodies. This EGlider levitates by extending thin, charged, appendages, which are also articulated to direct the levitation force in the most convenient direction for propulsion and maneuvering. The charging is maintained through continuous charge emission. It lands, wherever it is most convenient, by retracting the appendages or by firing a cold-gas thruster, or by deploying an anchor. Preliminary calculations indicate that a 1 kg mass can be electrostatically levitated in a microgravity field with a 2 m diameter electrostatically inflated ribbon structure at 19kV, hence the need for a “balloon-like” system. The wings could be made of very thin Au-coated Mylar film, which are electrostatically inflated, and would provide the lift due to electrostatic repulsion with the naturally charged asteroid surface. Since the E-glider would follow the Sun’s illumination, the solar panels on the vehicle would constantly charge a battery. Further articulation at the root of the lateral strands or inflated membrane wings, would generate a component of lift depending on the articulation angle, hence a selective maneuvering capability which, to all effects, would lead to electrostatic (rather than aerodynamic) flight.

Schaub, Hanspeter↗
NASA NTRS1994

The natural thermoluminescence of meteorites. 7: Ordinary chondrites from the Elephant Moraine region, Antarctica

We report natural and induced thermoluminescence (TL) measurements for meteorites from the Elephant Moraine region (76 deg 17 min S, 157 deg 20 min E) of Antarctica. We use our data to identify fragmented meteorites (i.e., 'pairings'); our dataset of 107 samples represents at most 73 separate meteorite falls. Pairing groups are generally confined to single icefields, or to adjacent icefields, but a small proportion cross widely separated icefields in the region, suggesting that the fields can be considered as a single unit. Meteorites from this region have high natural TL levels, which indicates that they have small terrestrial surface exposure ages (less than 12,500 years). There do not appear to be significant differences in natural TL levels (and hence surface exposure ages) between individual blue icefields in the region. The proportion of reheated meteorites from the Elephant Moraine region is similar to that of other Antarctic sites and modern falls, consistent with the uniformity of the meteoritic flux in this regard. An unusual subset of H-chondrites, with high induced TL peak temperatures, is absent among the data for meteorites collected in the Elephant Moraine region, which stresses their similarity to modern falls. We suggest that the Elephant Moraine region, which stresses their similarity to modern falls. We suggest that the Elephant Moraine icefields formed through shallow ablation of the ice. Unlike the Allan Hills sites to the south, lateral transport is probably less important relative to the infall of meteorites in concentrating meteorites on these icefields.

Benoit, P. H.↗
NASA NTRS1980

Material properties for mantle convection consistent with observed surface fields

An attempt is made to derive constraints on mantle convection from observed surface fields: plate velocities, gravity, topography and heat flow. The spherical harmonic spectra of the fields are expressed in terms of a spectral magnitude and slope, and requirements for the minimal representation of the equations for mantle convection are discussed. The effects of the boundary layer represented by the surface fields on convection at the mantle surface and at deeper levels are then examined, and a mean value of the effective mantle viscosity of approximately 10 to the 23rd g/cm per sec is obtained, together with values of 10 to the 8th and 10 to the 7th for the Rayleigh numbers of whole mantle and upper mantle convection, respectively. Consideration is then given to the compositional, thermal and rheological aspects of mantle convection, and it is pointed out that constraints on the depth and other properties of convection will require more detailed modeling using the relationships between the harmonic coefficients of the surface fields.

Kaula, W. M.↗
NASA NTRS1980

Experimental results on plasma interactions with large surfaces at high voltages

Multikilowatt power levels for future payloads can be more efficiently generated using solar arrays operating in the kilovolt range. This implies that large areas of the array at high operating voltages will be exposed to the space plasma environment. The resulting interactions of these high voltage surfaces with space plasma environments can seriously impact the performance of the satellite system. The plasma-surface interaction phenomena were studied in tests performed in two separate vacuum chambers, a 4.6 m diameter by 19.2 long chamber and a 20 m diameter by 27.4 m long chamber. The generated plasma density was approximately 1x10 to the 4th power/cu cm. Ten solar array panels, each with areas of 1400 sq cm were used in the tests. Nine of the solar panels were tested as a composite unit in the form of a 3x3 solar panel matrix. The results from all the tests confirmed small sample tests results: insulators were found to enhance the plasma coupling current for high positive bias and arcing was found to occur at high negative bias.

Grier, N. T.↗
NASA NTRS1993

SAR terrain classifier and mapper of biophysical attributes

In preparation for the launch of SIR-C/X-SAR and design studies for future orbital SAR, a program has made considerable progress in the development of an SAR terrain classifier and algorithms for quantification of biophysical attributes. The goal of this program is to produce a generalized software package for terrain classification and estimation of biophysical attributes and to make this package available to the larger scientific community. The basic elements of the SAR (Synthetic Aperture Radar) terrain classifier are outlined. An SAR image is calibrated with respect to known system and processor gains and external targets (if available). A Level 1 classifier operates on the data to differentiate: urban features, surfaces and tall and short vegetation. Level 2 classifiers further subdivide these classes on the basis of structure. Finally, biophysical and geophysical inversions are applied to each class to estimate attributes of interest. The process used to develop the classifiers and inversions is shown. Radar scattering models developed from theory and from empirical data obtained by truck-mounted polarimeters and the JPL AirSAR are validated. The validated models are used in sensitivity studies to understand the roles of various scattering sources (i.e., surface trunk, branches, etc.) in determining net backscatter. Model simulations of sigma (sup o) as functions of the wave parameters (lambda, polarization and angle of incidence) and the geophysical and biophysical attributes are used to develop robust classifiers. The classifiers are validated using available AirSAR data sets. Specific estimators are developed for each class on the basis of the scattering models and empirical data sets. The candidate algorithms are tested with the AirSAR data sets. The attributes of interest include: total above ground biomass, woody biomass, soil moisture and soil roughness.

Ulaby, Fawwaz T.↗
DOE OSTI2021

Progress on Computational Modeling of Water-Based NSTF (FY2021)

This report documents the FY21 progress and achievements made in the computational analyses of the water-based NSTF. Both system-level and high-fidelity Computational Fluid Dynamics (CFD) analyses were performed to gain a complete understanding of the complex flow and heat transfer phenomena in natural convection systems. The progress on the waterbased NSTF experimental testing is summarized in a companion report (ANL-ART-230). As a continuation of progress from previous years, in FY21 the RELAP5 model of the NSTF was first updated to include a representative heated cavity that incorporated convection and conduction means of heat transfer. Two different cavity models were developed, one that models the radiation heat exchange among all surfaces in one enclosure (Cavity Model 1), and another that employs multiple radiation enclosures with each considering the surfaces at one axial level (Cavity Model 2). This updated RELAP5 deck was benchmarked with single-phase test data to tune form loss coefficients of the elbows and tees, along with heat transfer coefficients within the cavity and off the external insulation panels. This tuned model was then found to accurately predict fluid temperatures within 2.5% and both system and riser flow rates within 6% during single-phase, steady-state simulations. For transient simulations, there is a slight over prediction of the flow rate, fluid temperatures, and heater temperatures during the heat-up period, which indicate that the transient heat loss may be underestimated. Following, the capabilities of RELAP5-3D were examined, which feature a conduction enclosure model that is not present in the current version of RELAP5-MOD3.3 used for all previous NSTF simulations. As an initial comparison of the two codes, single-phase simulations were run that used similar input decks. The results indicate that the single-phase flow predicted by the two codes was very similar, however RELAP5-3D appears to predict a higher system flow during the two-phase transient when compared to the flow rates predicted by RELAP5-MOD3.3. Furthermore, RELAP5-3D run did not capture the density wave oscillations or geysering phenomena, which are large oscillation flow instabilities observed in the experimental facility. To further the prediction capabilities for capturing two-phase instabilities, Options 55, 57, 58, 61, which are implemented by default in RELAP5-MOD3.3 but not in RELAP5-3D, were investigated. When enabling Option 61, RELAP5-3D agrees well with MOD3.3 in predicting the total system flow, while other options have negligible effect on the predicted total system flow by RELAP5-3D. However, none of these options enables RELAP5-3D to produce the same flow instabilities. For future steps, efforts are currently underway to investigate RELAP5-3D’s different behavior in predicting low-pressure two-phase instabilities. STAR-CCM+ was used to perform CFD analysis of the water-based test facility and provide simulation results for comparisons to experimental data. Efforts first focused on describing the characteristics of flow within the heated cavity. A study was performed on whether possible leakage flow between the two sides of the cavity could substantially impact and explain the results. An additional second assumption was examined which defined adiabatic side walls, so physical insulation structures were added to the models to allow conduction across this outer insulation. The results suggest that potential porosity of the insulation could be a major factor in the temperature distribution within the cavity and should be considered in any studies where it is desirable to know the cavity wall temperatures to higher accuracy.

22 GENERAL STUDIES OF NUCLEAR REACTORS↗
DOE OSTI2020

Effect of transport mechanism on the coarsening of bicontinuous structures: A comparison between bulk and surface diffusion

Here, coarsening of bicontinuous microstructures is observed in a variety of systems, such as nanoporous metals and mixtures that have undergone spinodal decomposition. To better understand the morphological evolution of these structures during coarsening, we compare the morphologies resulting from two different coarsening mechanisms, surface and bulk diffusion. We perform phase-field simulations of coarsening via each mechanism in a two-phase mixture at nominal volume fractions of 50%-50% and 36%-64%, and the simulated structures are characterized in terms of topology (genus density), the interfacial shape distribution, structure factor, and autocorrelations of phase and mean curvature. We observe self-similar evolution of morphology and topology and agreement with the expected power laws for dynamic scaling, in which the characteristic length scale increases over time proportionally to t 1/4 for surface diffusion and t 1/3 for bulk diffusion. While we observe the expected difference in the coarsening kinetics, we find that differences in self-similar morphology due to coarsening mechanism are relatively small, although typically they are larger at 36% volume fraction than at 50% volume fraction. In particular, we find that bicontinuous structures coarsened via surface diffusion have lower scaled genus densities than structures coarsened via bulk diffusion. We also compare the self-similar morphologies to those in literature and to two model bicontinuous structures, namely, constant-mean-curvature surfaces based on the Schoen G minimal surface and random leveled-wave structures. The average scaled mean curvatures of these model structures agree reasonably with those of the coarsened structures at both 36% and 50%, but we find substantial disagreements in the scaled genus densities and the standard deviations of mean curvature.

36 MATERIALS SCIENCE↗
NASA NTRS2007

Turbulence Modeling for the Simulation of Transition in Wall Shear Flows

Our research involves study of the behavior of k-epsilon turbulence models for simulation of bypass-level transition over flat surfaces and turbine blades. One facet of the research has been to assess the performance of a multitude of k-epsilon models in what we call "natural transition", i.e. no modifications to the k-e models. The study has been to ascertain what features in the dynamics of the model affect the start and end of the transition. Some of the findings are in keeping with those reported by others (e.g. ERCOFTAC). A second facet of the research has been to develop and benchmark a new multi-time scale k-epsilon model (MTS) for use in simulating bypass-level transition. This model has certain features of the published MTS models by Hanjalic, Launder, and Schiestel, and by Kim and his coworkers. The major new feature of our MTS model is that it can be used to compute wall shear flows as a low-turbulence Reynolds number type of model, i.e. there is no required partition with patching a one-equation k model in the near-wall region to a two-equation k-epsilon model in the outer part of the flow. Our MTS model has been studied extensively to understand its dynamics in predicting the onset of transition and the end-stage of the transition. Results to date indicate that it far superior to the standard unmodified k-epsilon models. The effects of protracted pressure gradients on the model behavior are currently being investigated.

Crawford, Michael E.↗
NASA NTRS1990

Estimates of the zonal slope and seasonal transport of the Atlantic North Equatorial Countercurrent

Data from six inverted echo sounder moorings and the Geosat satellite altimeter are used to examine the seasonal variability of sea surface elevation. Monthly sea level maps are constructed using a contemporaneous subsurface temperature survey to provide a reference sea level field. The maps are then used to describe the origin and structure of the western tropical Atlantic North Equatorial Countercurrent (NECC) during a two-year period beginning in November 1987. The data reveal a zonal current which is confined between 3 deg N and 9 deg N with a typical width of 300 km. The NECC flows strongly eastward during November and December 1986 and May 1987 through January 1988. The reappearance of the current is then delayed until August, but the current flows strongly from August until the end of the record in October 1988. Volume transport is estimated for the two-year period from surface elevation by approximating the vertical structure of the ocean as a two-layer fluid. It is found that the NECC has a maximum transport of 40 x 10 to the 6th cu m/s at 38 deg W.

Carton, James A.↗
NASA NTRS1999

Haptic stabilization of posture: changes in arm proprioception and cutaneous feedback for different arm orientations

Postural sway during quiet stance is attenuated by actively maintained contact of the index finger with a stationary surface, even if the level of applied force (<1 N) cannot provide mechanical stabilization. In this situation, changes in force level at the fingertip lead changes in center of foot pressure by approximately 250 ms. These and related findings indicate that stimulation of the fingertip combined with proprioceptive information about the hand and arm can serve as an active sensor of body position relative to the point of contact. A geometric analysis of the relationship between hand and torso displacement during body sway led to the prediction that arm and hand proprioceptive and finger somatosensory information about body sway would be maximized with finger contact in the plane of body sway. Therefore, the most postural stabilization should be possible with such contact. To test this analysis, subjects touched a laterally versus anteriorly placed surface while in each of two stances: the heel-to-toe tandem Romberg stance that reduces medial-lateral stability and the heel-to-heel, toes-outward, knees-bent, "duck stance" that reduces fore-aft stability. Postural sway was always least with finger contact in the unstable plane: for the tandem stance, lateral fingertip contact was significantly more effective than frontal contact, and, for the duck stance, frontal contact was more effective than lateral fingertip contact. Force changes at the fingertip led changes in center of pressure of the feet by approximately 250 ms for both fingertip contact locations for both test stances. These results support the geometric analysis, which showed that 1) arm joint angles change by the largest amount when fingertip contact is maintained in the plane of greatest sway, and 2) the somatosensory cues at the fingertip provide both direction and amplitude information about sway when the finger is contacting a surface in the unstable plane.

Non-NASA Center↗
DOE OSTI2022

Alternating chempolishing and electropolishing for interior and exterior surface finishing of additively manufactured (AM) metal components

Additively manufactured (AM) components’ surface finishing is crucial in adopting them for intended applications in challenging environments involving fatigue, corrosion, high temperature, and nuclear radiation. In our prior research, chempolishing (C) was utilized as an electroless etching process that uniformly smoothens complex AM components’ accessible interior and exterior surfaces (Tyagi et al. Additive Manufacturing, 25:32–38, 22). A wide range of electropolishing (E) has been demonstrated for AM surface finishing. However, electropolishing can impact a surface that can be juxtaposed to counter electrode and can yield a very smooth surface to sub-micrometer level roughness. However, a knowledge gap exists about the impact of applying both approaches on the same surface one after another and what new advantages may arise because of combining two methods. This paper uses dual-stage liquid-based surface finishing strategies produced by alternating the chempolishing (C) and electropolishing (E) steps. Two dual-stage surface finishing approaches, i.e., chempolishing followed by electropolishing (CE) and electropolishing followed by chempolishing (EC), were performed on the 316 stainless AM steel component. Impacts of EC and CE approaches were compared with single-stage C and E surface finishing approaches. An optical microscope and mechanical profilometer were utilized to investigate the wide range of surface roughness parameters. CE and EC produced Ra ~ 1.4 µm and ~ 1.6 µm, respectively. Surface roughness on CE- and EC-treated AM samples was lower than those individually treated by C and E approaches. Scanning electron microscopy provided further insights into the microstructural difference between CE- and EC-treated AM samples. This paper reports a liquid contact angle study on CE- and EC-treated AM samples to provide insights into the relative difference in surface energy that is crucial for making coatings on AM parts. A spectroscopic reflectance study was also employed to register the difference in physical properties of AM components treated with CE and EC approaches. Further, this study reveals industrially practicable interior and exterior surface finishing approaches for complex AM metal components that require minimum tooling and real-time process monitoring.

36 MATERIALS SCIENCE↗
NASA NTRS2020

Satellite-based remote sensing data set of global surface water storage change from 1992 to 2018

The recent availability of freely and openly available satellite remote sensing products has enabled the implementation of global surface water monitoring at a level not previously possible. Here we present a global set of satellite-derived time series of surface water storage variations for lakes and reservoirs for a period that covers the satellite altimetry era. Our goals are to promote the use of satellite-derived products for the study of large inland water bodies and to set the stage for the expected availability of products from the Surface Water and Ocean Topography (SWOT) mission, which will vastly expand the spatial coverage of such products,expected from 2021 on. Our general strategy is to estimate global surface water storage changes (1V) in large lakes and reservoirs using a combination of paired water surface elevation (WSE) and water surface area (WSA)extent products. Specifically, we use data produced by multiple satellite altimetry missions (TOPEX/Poseidon,Jason-1, Jason-2, Jason-3, and Envisat) from 1992 on, with surface extent estimated from Terra/Aqua Moderate Resolution Imaging Spectroradiometer (MODIS) from 2000 on. We leverage relationships between elevation and surface area (i.e., hypsometry) to produce estimates of 1 Veven during periods when either of the variables was not available. This approach is successful provided that there are strong relationships between the two variables during an overlapping period. Our target is to produce time series of1Vas well as of WSE and WSA fora set of 347 lakes and reservoirs globally for the 1992–2018 period. The data sets presented and their respective algorithm theoretical basis documents are publicly available and distributed via the Physical Oceanography Dis-tributed Active Archive Center (PO DAAC; https://podaac.jpl.nasa.gov/, last access: 13 May 2020) of NASA’sJet Propulsion Laboratory. Specifically, the WSE data set is available at https://doi.org/10.5067/UCLRS-GREV2(Birkett et al., 2019), the WSA data set is available at https://doi.org/10.5067/UCLRS-AREV2 (Khandelwal and Kumar, 2019), and the 1V data set is available at https://doi.org/10.5067/UCLRS-STOV2 (Tortini et al., 2019).The records we describe represent the most complete global surface water time series available from the launch of TOPEX/Poseidon in 1992 (beginning of the satellite altimetry era) to the near present. The production of long-term, consistent, and calibrated records of surface water cycle variables such as in the data set presented here is of fundamental importance to baseline future SWOT products

Riccardo Tortini↗
DOE OSTI2021

Phosphorus availability and leaching losses in annual and perennial cropping systems in an upper US Midwest landscape

Abstract Excessive phosphorus (P) applications to croplands can contribute to eutrophication of surface waters through surface runoff and subsurface (leaching) losses. We analyzed leaching losses of total dissolved P (TDP) from no-till corn, hybrid poplar ( Populus nigra X P. maximowiczii ), switchgrass ( Panicum virgatum ), miscanthus ( Miscanthus giganteus ), native grasses, and restored prairie, all planted in 2008 on former cropland in Michigan, USA. All crops except corn (13 kg P ha −1 year −1 ) were grown without P fertilization. Biomass was harvested at the end of each growing season except for poplar. Soil water at 1.2 m depth was sampled weekly to biweekly for TDP determination during March–November 2009–2016 using tension lysimeters. Soil test P (0–25 cm depth) was measured every autumn. Soil water TDP concentrations were usually below levels where eutrophication of surface waters is frequently observed (> 0.02 mg L −1 ) but often higher than in deep groundwater or nearby streams and lakes. Rates of P leaching, estimated from measured concentrations and modeled drainage, did not differ statistically among cropping systems across years; 7-year cropping system means ranged from 0.035 to 0.072 kg P ha −1 year −1 with large interannual variation. Leached P was positively related to STP, which decreased over the 7 years in all systems. These results indicate that both P-fertilized and unfertilized cropping systems may leach legacy P from past cropland management.

54 ENVIRONMENTAL SCIENCES↗
DOE OSTI2023

Atomic Three-Dimensional Investigations of Pd Nanocatalysts for Acetylene Semi-hydrogenation

Deciphering the three-dimensional (3D) insight into nanocatalyst surfaces at the atomic level is crucial to understanding catalytic reaction mechanisms and developing high-performance catalysts. Nevertheless, better understanding the inherent insufficiency of a long-range ordered lattice in nanocatalysts is a big challenge. Here, in this work, we report the local structure of Pd nanocatalysts, which is beneficial for demonstrating the shape-structure-adsorption relationship in acetylene hydrogenation. The 5.27 nm spherical Pd catalyst (Pd sph ) shows an ethylene selectivity of 88% at complete acetylene conversion, which is much higher than those of the Pd octahedron and Pd cube and superior to other reported monometallic Pd nanocatalysts so far. By virtue of the local structure revelation combined with the atomic pair distribution function (PDF) and reverse Monte Carlo (RMC) simulation, the atomic surface distribution of the unique compressed strain of Pd-Pd pairs in Pd sph was revealed. Density functional theory calculations verified the obvious weakening of the ethylene adsorption energy on account of the surface strain of Pd sph . It is the main factor to avoid the over-hydrogenation of acetylene. The present work, entailing shape-induced surface strain manipulation and atomic 3D insight, opens a new path to understand and optimize chemical activity and selectivity in the heterogeneous catalysis process.

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗
NASA NTRS1996

Surface Turbulent Fluxes Over Pack Ice Inferred from TOVS Observations

A one-dimensional, atmospheric boundary layer model is coupled to a thermodynamic ice model to estimate the surface turbulent fluxes over thick sea ice. The principal forcing parameters in this time-dependent model are the air temperature, humidity, and wind speed at a specified level (either at 2 m or at 850 mb) and the downwelling surface radiative fluxes. The free parameters. are the air temperature, humidity, and wind speed profiles below the specified level, the surface skin temperature, the ice temperature profile, and the surface turbulent fluxes. The goal is to determine how well we can estimate the turbulent surface heat and momentum fluxes using forcing parameters from atmospheric temperatures and radiative fluxes retrieved from the TIROS-N Operational Vertical Sounder (TOVS) data. Meteorological observations from the Lead Experiment (LeadEx, April 1992) ice camp are used to validate turbulent fluxes computed with the surface observations and the results are used to compare with estimates based on radio-sonde observations or with estimates based on TOVS data. We find that the TOVS-based estimates of the stress are significantly more accurate than those found with a constant geostrophic drag coefficient, with a root-mean-square error about half as large. This improvement is due to stratification effects included in the boundary layer model. The errors in the sensible heat flux estimates, however, are large compared to the small mean values observed during the field experiment.

Lindsay, R. W.↗
DOE OSTI2023

A Theoretical Study of NH 2 Radical Reactions with Propane and Its Kinetic Implications in NH 3 -Propane Blends’ Oxidation

The reaction of NH 2 radicals with C 3 H 8 is crucial for understanding the combustion behavior of NH 3 /C 3 H 8 blends. In this study, we investigated the temperature dependence of the rate coefficients for the hydrogen abstraction reactions of C 3 H 8 by NH 2 radicals using high-level theoretical approaches. The potential energy surface was constructed at the CCSD(T)/cc-pV(T, Q)//M06-2X/aug-cc-pVTZ level of theory, and the rate coefficients were computed using conventional transition state theory, incorporating the corrections for quantum tunneling and hindered internal rotors (HIR). The computed rate coefficients showed a strong curvature in the Arrhenius behavior, capturing the experimental literature data well at low temperatures. However, at T > 1500 K, the theory severely overpredicted the experimental data. The available theoretical studies did not align with the experiment at high temperatures, and the possible reasons for this discrepancy are discussed. At 300 K, the reaction of NH 2 with C 3 H 8 predominantly occurs at the secondary C-H site, which accounts for approximately 95% of the total reaction flux. However, the hydrogen abstraction reaction at the primary C-H site becomes the dominant reaction above 1700 K. A composite kinetic model was built, which incorporated the computed rate coefficients for NH 2 + C 3 H 8 reactions. The importance of NH 2 + C 3 H 8 reactions in predicting the combustion behavior of NH 3 /C 3 H 8 blends was demonstrated by kinetic modeling.

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗
NASA NTRS1987

Radiation heat transfer calculations for space structures

A method is presented for the computation of radiant heat flux between arbitrary surfaces which permits a user defined level of accuracy. The method can be applied to directionally dependent surface properties, specular radiation, or solar illumination, and ensures conservation of energy. The method is compared with others to demonstrate its value.

Emery, A. F.↗