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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 19 records
All sourcesNASA NTRSDOE OSTI
NASA NTRS2003

Iron catalyst chemistry in modeling a high-pressure carbon monoxide nanotube reactor

The high-pressure carbon monoxide (HiPco) technique for producing single-wall carbon nanotubes (SWNTs) is analyzed with the use of a chemical reaction model coupled with flow properties calculated along streamlines, calculated by the FLUENT code for pure carbon monoxide. Cold iron pentacarbonyl, diluted in CO at about 30 atmospheres, is injected into a conical mixing zone, where hot CO is also introduced via three jets at 30 degrees with respect to the axis. Hot CO decomposes the Fe(CO)5 to release atomic Fe. Then iron nucleates and forms clusters that catalyze the formation of SWNTs by a disproportionation reaction (Boudouard) of CO on Fe-containing clusters. Alternative nucleation rates are estimated from the theory of hard sphere collision dynamics with an activation energy barrier. The rate coefficient for carbon nanotube growth is estimated from activation energies in the literature. The calculated growth was found be about an order of magnitude greater than measured, regardless of the nucleation rate. A study of cluster formation in an incubation zone prior to injection into the reactor shows that direct dimer formation from Fe atoms is not as important as formation via an exchange reaction of Fe with CO in FeCO.

Evaluation Studies↗
NASA NTRS1992

Characteristics of the Shuttle Orbiter leeside flow during a reentry condition

A study of the leeside flow characteristics of the Shuttle Orbiter is presented for a reentry flight condition. The flow is computed using a point-implicit, finite-volume scheme known as the Langley Aerothermodynamic Upwind Relaxation Algorithm (LAURA). LAURA is a second-order accurate, laminar Navier-Stokes solver, incorporating finite-rate chemistry with a radiative equilibrium wall temperature distribution and finite-rate wall catalysis. The resulting computational solution is analyzed in terms of salient flow features and the surface quantities are compared with flight data.

Kleb, William L.↗
NASA NTRS1992

Characteristics of the Shuttle Orbiter Leeside Flow During A Reentry Condition

A study of the leeside flow characteristics of the Shuttle Orbiter is presented for a reentry flight condition. The flow is computed using a point-implicit, finite-volume scheme known as the Langley Aerothermodynamic Upwind Relaxation Algorithm (LAURA). LAURA is a second-order accurate, laminar Navier-Stokes solver, incorporating finite-rate chemistry with a radiative equilibrium wall temperature distribution and finite-rate wall catalysis. The resulting computational solution is analyzed in terms of salient flow features and the surface quantities are compared with flight data.

Kleb, William L.↗
NASA NTRS2001

Aerothermal Analysis of the Project Fire II Afterbody Flow

Computational fluid dynamics (CFD) is used to simulate the wake flow and afterbody heating of the Project Fire II ballistic reentry to Earth at 11.4 km/sec. Laminar results are obtained over a portion of the trajectory between the initial heat pulse and peak afterbody heating. Although non-catalytic forebody convective heating results are in excellent agreement with previous computations, initial predictions of afterbody heating were about a factor of two below the experimental values. Further analysis suggests that significant catalysis may be occurring on the afterbody heat shield. Computations including finite-rate catalysis on the afterbody surface are in good agreement with the data over the early portion of the trajectory, but are conservative near the peak afterbody heating point, especially on the rear portion of the conical frustum. Further analysis of the flight data from Fire II shows that peak afterbody heating occurs before peak forebody heating, a result that contradicts computations and flight data from other entry vehicles. This result suggests that another mechanism, possibly pyrolysis, may be occurring during the later portion of the trajectory, resulting in less total heat transfer than the current predictions.

Wright, Michael J.↗
NASA NTRS1987

Computational chemistry

With the advent of supercomputers, modern computational chemistry algorithms and codes, a powerful tool was created to help fill NASA's continuing need for information on the properties of matter in hostile or unusual environments. Computational resources provided under the National Aerodynamics Simulator (NAS) program were a cornerstone for recent advancements in this field. Properties of gases, materials, and their interactions can be determined from solutions of the governing equations. In the case of gases, for example, radiative transition probabilites per particle, bond-dissociation energies, and rates of simple chemical reactions can be determined computationally as reliably as from experiment. The data are proving to be quite valuable in providing inputs to real-gas flow simulation codes used to compute aerothermodynamic loads on NASA's aeroassist orbital transfer vehicles and a host of problems related to the National Aerospace Plane Program. Although more approximate, similar solutions can be obtained for ensembles of atoms simulating small particles of materials with and without the presence of gases. Computational chemistry has application in studying catalysis, properties of polymers, all of interest to various NASA missions, including those previously mentioned. In addition to discussing these applications of computational chemistry within NASA, the governing equations and the need for supercomputers for their solution is outlined.

Arnold, J. O.↗
NASA NTRS1995

Analysis of Aerothermal Heating Over Reusable Single-Stage to Orbit Vehicles

Using the General Aerodynamic Simulation Program (GASP) with finite-rate surface catalysis and radiative equilibrium surface temperature conditions, a computational study has been conducted to predict three-dimensional aero-convective heating over the proposed reusable single-stage to orbit vehicles. The solutions for three basic classes of usable single-stage-to-orbit vehicles, including wing body, lifting body and vertical lander, are presented and compared to provide information for vehicle design. The free stream conditions used in this study occur at an altitude of 57.5 km, ambient density of 4.129e-4 kg/cubic m, and velocity of 4,849 m/s. The convective heating over the vehicle surface in both laminar and turbulent flow regimes were computed. The Baldwin-Lomax algebraic model with a modified van Driest damping factor was applied in the turbulent flow calculations. A bifurcation model which guarantees the conservation of mass diffusive fluxes was adopted to account for the multi-species mass diffusion. The effects of turbulence and surface catalysis on the surface heating are discussed in detail The solutions indicate the degree of oxygen dissociation over the leeward side is sensitive to the shape of vehicle body. Predicted convective heating over the entire surface of lifting body is strongly affected by the presence of surface catalysis. For wing body and vertical lander, the surface catalysis effect does not appear to be important in the far downstream region, and turbulence is the dominant effect on the heating prediction in this region.

Chen, Y. K.↗
NASA NTRS2004

Montmorillonite, oligonucleotides, RNA and origin of life

Na-montmorillonite prepared from Volclay by the titration method facilitates the self-condensation of ImpA, the 5'-phosphorimidazolide derivative of adenosine. As was shown by AE-HPLC analysis and selective enzymatic hydrolysis of products, oligo(A)s formed in this reaction are 10 monomer units long and contain 67% 3',5'-phosphodiester bonds (Ferris and Ertem, 1992a). Under the same reaction conditions, 5'-phosphorimidazolide derivatives of cytidine, uridine and guanosine also undergo self-condensation producing oligomers containing up to 12-14 monomer units for oligo(C)s to 6 monomer units for oligo(G)s. In oligo(C)s and oligo(U)s, 75-80% of the monomers are linked by 2',5'-phosphodiester bonds. Hexamer and higher oligomers isolated from synthetic oligo(C)s formed by montmorillonite catalysis, which contain both 3',5'- and 2',5'-linkages, serve as catalysts for the non-enzymatic template directed synthesis of oligo(G)s from activated monomer 2-MeImpG, guanosine 5'-phospho-2-methylimidazolide (Ertem and Ferris, 1996). Pentamer and higher oligomers containing exclusively 2',5'-linkages, which were isolated from the synthetic oligo(C)s, also serve as templates and produce oligo(G)s with both 2',5'- and 3',5'-phosphodiester bonds. Kinetic studies on montmorillonite catalyzed elongation rates of oligomers using the computer program SIMFIT demonstrated that the rate constants for the formation of oligo(A)s increased in the order of 2-mer < 3-mer < 4-mer ... < 7-mer (Kawamura and Ferris, 1994). A decameric primer, dA(pdA)8pA bound to montmorillonite was elongated to contain up to 50 monomer units by daily addition of activated monomer ImpA to the reaction mixture (Ferris, Hill and Orgel, 1996). Analysis of dimer fractions formed in the montmorillonite catalyzed reaction of binary and quaternary mixtures of ImpA, ImpC, 2-MeImpG and ImpU suggested that only a limited number of oligomers could have formed on the primitive Earth rather than equal amounts of all possible isomers (Ertem and Ferris, 2000). Formation of phosphodiester bonds between mononucleotides by montmorillonite catalysis is a fascinating discovery, and a significant step forward in efforts to find out how the first RNA-like oligomers might have formed in the course of chemical evolution. However, as has been pointed out in several publications, these systems should be regarded as models rather than a literal representation of prebiotic chemistry (Orgel, 1998; Joyce and Orgel, 1999; Schwartz, 1999).

RNA/chemical synthesis↗
NASA NTRSDate not supplied

A Green’s Function Sensor Fusion Approach for Evaluating Spacecraft Entry Heating From on-Board Thermal Instrumentation

During atmospheric entry, distributed thermal measurements are critical to enable the evaluation of heat loads on spacecraft thermal protection systems (TPS). In recent space exploration missions, Schmidt-Boelter-type heat flux gauges have been integrated into the TPS alongside conventional temperature measurement instrumentation to measure total (convective and radiative) and radiative heat transfer rates1,2. While direct heat flux sensors (HFS) are able to provide valuable information detailing the thermal loads experienced by spacecraft, the interpretation of these measurements in unsteady, convective environments requires a correction factor to account for local heating augmentations at the cold wall HFS surface2,3. Current efforts to estimate cold wall correction factors, and thus recover the hot wall TPS heat flux, rely on time-marching computational fluid dynamics (CFD) simulations2. Simulation-based methods are susceptible to large uncertainties, however, as they require estimations of vehicle trajectory, gas kinetics, wall catalysis models, and other flight conditions as input parameters2,4. Furthermore, CFD simulations are computationally expensive and cannot efficiently survey all possible entry scenarios, exacerbating the uncertainty of reconstructed hot wall heat flux values. These drawbacks motivate the development of alternative hot wall heat flux reconstruction methods that are not reliant on CFD-based correction factors.

Kenneth McAfee↗
NASA NTRSDate not supplied

A Green’s Function Sensor Fusion Approach for Evaluating Spacecraft Entry Heating From on-Board Thermal Instrumentation

During atmospheric entry, distributed thermal measurements are critical to enable the evaluation of heat loads on spacecraft thermal protection systems (TPS). In recent space exploration missions, Schmidt-Boelter-type heat flux gauges have been integrated into the TPS alongside conventional temperature measurement instrumentation to measure total (convective and radiative) and radiative heat transfer rates1,2. While direct heat flux sensors (HFS) are able to provide valuable information detailing the thermal loads experienced by spacecraft, the interpretation of these measurements in unsteady, convective environments requires a correction factor to account for local heating augmentations at the cold wall HFS surface2,3. Current efforts to estimate cold wall correction factors, and thus recover the hot wall TPS heat flux, rely on time-marching computational fluid dynamics (CFD) simulations2. Simulation-based methods are susceptible to large uncertainties, however, as they require estimations of vehicle trajectory, gas kinetics, wall catalysis models, and other flight conditions as input parameters2,4. Furthermore, CFD simulations are computationally expensive and cannot efficiently survey all possible entry scenarios, exacerbating the uncertainty of reconstructed hot wall heat flux values. These drawbacks motivate the development of alternative hot wall heat flux reconstruction methods that are not reliant on CFD-based correction factors.

Kenneth McAfee↗
NASA NTRSDate not supplied

A Green’s Function Sensor Fusion Approach for Evaluating Spacecraft Entry Heating From on-Board Thermal Instrumentation

During atmospheric entry, distributed thermal measurements are critical to enable the evaluation of heat loads on spacecraft thermal protection systems (TPS). In recent space exploration missions, Schmidt-Boelter-type heat flux gauges have been integrated into the TPS alongside conventional temperature measurement instrumentation to measure total (convective and radiative) and radiative heat transfer rates1,2. While direct heat flux sensors (HFS) are able to provide valuable information detailing the thermal loads experienced by spacecraft, the interpretation of these measurements in unsteady, convective environments requires a correction factor to account for local heating augmentations at the cold wall HFS surface2,3. Current efforts to estimate cold wall correction factors, and thus recover the hot wall TPS heat flux, rely on time-marching computational fluid dynamics (CFD) simulations2. Simulation-based methods are susceptible to large uncertainties, however, as they require estimations of vehicle trajectory, gas kinetics, wall catalysis models, and other flight conditions as input parameters2,4. Furthermore, CFD simulations are computationally expensive and cannot efficiently survey all possible entry scenarios, exacerbating the uncertainty of reconstructed hot wall heat flux values. These drawbacks motivate the development of alternative hot wall heat flux reconstruction methods that are not reliant on CFD-based correction factors.

Kenneth McAfee↗
NASA NTRS1989

Cosmic strings and baryon decay catalysis

Cosmic strings, like monopoles, can catalyze proton decay. For integer charged fermions, the cross section for catalysis is not amplified, unlike in the case of monopoles. The catalysis processes are reviewed both in the free quark and skyrmion pictures and the implications for baryogenesis are discussed. A computation of the cross section for monopole catalyzed skyrmion decay is presented using classical physics. Also discussed are some effects which can screen catalysis processes.

Gregory, Ruth↗
NASA NTRSDate not supplied

Quantum Hardware-Enabled Molecular Dynamics via Transfer Learning

The ability to perform ab initio molecular dynamics simulations using potential energy surfaces provided by quantum computers would open the door to virtually exact dynamics for a variety of chemical and biochemical systems, with impacts on catalysis and biophysics. Nonetheless, performing molecular dynamics on surfaces produced by quantum hardware has been hampered by the noisy energies typically produced by quantum computers and challenges associated with computing gradients and scaling to large systems interest. A recent set of advances in machine learning, known as transfer learning, provides a new path forward for molecular dynamics simulations on quantum hardware. Transfer learning offers a workaround, where one first trains models on larger, less accurate classical datasets and then refines them on smaller, more accurate quantum datasets. We explore this approach by training machine learning models to predict a molecule's potential energy based on its geometric structure using Behler-Parrinello neural networks. When successfully trained, the model enables energy gradient predictions necessary for dynamic simulations. To reduce the quantum resources needed, the model is initially trained with data derived from classical density functional theory and subsequently refined with a smaller dataset obtained from a variational quantum eigensolver optimization of the unitary coupled cluster ansatz. We show that this approach significantly reduces the size of the needed quantum training dataset while capturing the high accuracies needed within quantum chemistry simulations. The success of this two-step training method opens more opportunities to apply machine learning models on quantum data, a significant stride towards efficient quantum-classical hybrid computational models.

quantum computing↗
NASA NTRS1985

Effect of variable surface catalysis on heating near the stagnation point of a blunt body

This paper describes arc-jet data obtained on the performance of glass coated thermal protection systems in a convectively heated environment. These data confirm earlier flight and arc-jet data that show an increased surface catalysis with salt contamination and a decreased surface catalysis near the softening point temperature of the glass. In addition, surface temperature distributions along sphere-cones with abruptly changing surface catalysis were measured near the stagnation point and compared well with computations using a reacting boundary layer code.

Stewart, D. A.↗
NASA NTRS1997

The Effect of Diffusional Transport and Surface Catalysis on the Aerothermodynamic Heating for Martian Atmospheric Entry

For the reentry heating of 70-degree blunt sphere-cones entering Mars at velocities in excess of 6 km/sec, a study was performed to determine the magnitude of both convective and catalytic heating on the cone forebody. Case studies of the peak heating conditions for the current NASA Mars Pathfinder entry probe, as well as the peak heating conditions of the proposed NASA Mars 2001 aerobraking orbiter mission were performed. Since the actual behavior of the chemical recombination of Mars atmosphere hypersonic shock layer species on heat shield materials is not known, and no experimental studies of any consequence have been done to determine surface reaction rates for the CO2 system, a parametric analysis of various reaction schemes and surface catalytic mechanistic models was performed. In many cases the actual Mars entry probe will have a heat shield composed of an ablative material which can either partially or completely preclude the existence of catalytic surface recombination phenomena. The extent of this blockage effect has not been examined at this time and is not considered in this effort. Instead only non-ablative computations are performed to separately evaluate the full extent of the surface catalysis and related diffusional phenomena. Parametric studies include peak heating point comparisons of non-catalytic, partially catalytic and fully catalytic total surface heat transfer for three difference surface recombination catalytic mechanisms (with and without simultaneous CO + O and O + O recombination) as well as with different species diffusion models. Diffusion model studies include constant Schmidt number (equal diffusivities) and the bifurcation, approximate multi-component diffusion model. Since the gas phase reaction kinetics for the Mars CO2 based atmosphere have also not been validated, the effect of two different (fast and slow) sets of gas kinetics on heat transfer is presented.

Henline, William D.↗
NASA NTRS1996

Analytic Corrections to CFD Heating Predictions Accounting for Changes in Surface Catalysis

A new approach for combining the insight afforded by integral boundary-layer analysis with comprehensive (but time intensive) computational fluid dynamic (CFD) flowfield solutions of the thin-layer Navier-Stokes equations is described. The approach extracts CFD derived quantities at the wall and at the boundary layer edge for inclusion in a post-processing boundary-layer analysis. It allows a designer at a work-station to address two questions, given a single CFD solution. (1) How much does the heating change for a thermal protection system (TPS) with different catalytic properties than was used in the original CFD solution? (2) How does the heating change at the interface of two different TPS materials with an abrupt change in catalytic efficiency? The answer to the second question is particularly important, because abrupt changes from low to high catalytic efficiency can lead to localized increase in heating which exceeds the usually conservative estimate provided by a fully catalytic wall assumption. Capabilities of this approach for application to Reusable Launch Vehicle (RLV) design are demonstrated. If the definition of surface catalysis is uncertain early in the design process, results show that fully catalytic wall boundary conditions provide the best baseline for CFD design points.

Gnoffo, Peter A.↗
NASA NTRS2002

Modeling of the HiPco process for carbon nanotube production. II. Reactor-scale analysis

The high-pressure carbon monoxide (HiPco) process, developed at Rice University, has been reported to produce single-walled carbon nanotubes from gas-phase reactions of iron carbonyl in carbon monoxide at high pressures (10-100 atm). Computational modeling is used here to develop an understanding of the HiPco process. A detailed kinetic model of the HiPco process that includes of the precursor, decomposition metal cluster formation and growth, and carbon nanotube growth was developed in the previous article (Part I). Decomposition of precursor molecules is necessary to initiate metal cluster formation. The metal clusters serve as catalysts for carbon nanotube growth. The diameter of metal clusters and number of atoms in these clusters are some of the essential information for predicting carbon nanotube formation and growth, which is then modeled by the Boudouard reaction with metal catalysts. Based on the detailed model simulations, a reduced kinetic model was also developed in Part I for use in reactor-scale flowfield calculations. Here this reduced kinetic model is integrated with a two-dimensional axisymmetric reactor flow model to predict reactor performance. Carbon nanotube growth is examined with respect to several process variables (peripheral jet temperature, reactor pressure, and Fe(CO)5 concentration) with the use of the axisymmetric model, and the computed results are compared with existing experimental data. The model yields most of the qualitative trends observed in the experiments and helps to understanding the fundamental processes in HiPco carbon nanotube production.

Validation Studies↗
NASA NTRS1975

Computational procedure for three-dimensional boundary layers on aircraft and aerospace vehicles

An implicit numerical procedure is developed to solve the full three-dimensional laminar, boundary layer equations over realistic aircraft and spacecraft configurations. This procedure utilizes splined functions in the direction normal to the surface and finite differences in the cross flow direction. Calculation of off-pitch plane attachment and detachment lines can be calculated. The solution procedure permits the incorporation of a wide variety of turbulent models and boundary conditions including; entropy layer procedures, specified surface temperatures or heat flux distributions, surface catalysis, mass addition, and the coupling to both three-dimensional inviscid codes and surface ablation codes. In addition, reasonable computing times are obtained.

Kendall, R. M.↗
NASA NTRS1992

Numerical procedures for three-dimensional computational surface thermochemistry

Models and equations for surface thermochemistry and near-surface thermophysics of aerodynamically-heated thermal protection materials are reviewed, with particular emphasis on computational boundary conditions for surface mass and energy transfer. The surface energy and mass balances, coupled with an appropriate ablation or surface catalysis model, provide complete thermochemical boundary conditions for a true multidisciplinary solution of the fully coupled fluid-dynamics/solid mechanics problem. Practical approximate solutions can be obtained by using a detailed model with full thermophysics for either the solid or fluid phase amd a semianalytic method for the other half of the problem. A significant increase in the state-of-the-art in aerothermal computational fluid dynamics is possible by uniting CFD methodology with surface thermochemistry boundary conditions and the heat-balance-integral method.

Milos, Frank S.↗