Engineering Papers⌕ Search

SEARCH · Engineering Papers

Results for “Molecular simulation”

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.

Quote a phrase for an exact phrase match. Source license links do not imply unrestricted reuse.

At least 973 records · Page 54
All sourcesNASA NTRSDOE OSTI
NASA NTRS1987

Microgravity nucleation and particle coagulation experiments support

A hollow sphere model is developed to predict the range of supersaturation ratio values for refractory metal vapors in a proposed experimental nucleation apparatus. Since the experiments are to be carried out in a microgravity environment, the model neglects the effects of convection and assumes that the only transfer of vapors through an inert gas atmosphere is by conduction and molecular diffusion. A consistent set of physical properties data is assembled for the various candidate metals and inert ambient gases expected to be used in the nucleation experiments. Transient partial pressure profiles are computed for the diffusing refractory species for two possible temperature distributions. The supersaturation ratio values from both candidate temperature profiles are compared with previously obtained experimetnal data on a silver-hydrogen system. The model is used to simulate the diffusion of magnesium vapor through argon and other inert gas atmospheres over ranges of initial and boundary conditions. These results identify different combinations of design and operating parameters which are liekly to produce supersaturation ratio values high enough to induce homogeneous nucleation in the apparatus being designed for the microgravity nucleation experiments.

Lilleleht, L. U.↗
NASA NTRSDate not supplied

Wind Lidars for Aero-Assisted Entry, Descent, and Landing on Mars

NASA seeks to safely and consistently deliver 20 metric tons of payload to within 50m of the intended location on Mars. A study has been conducted to evaluate the utility of wind lidars to aid in aero-assisted entry, descent, and precision landing of vehicles carrying these payloads. Numerical simulation found that coherent-Doppler, infrared, aerosol-backscatter wind lidars on the Martian surface can measure winds nominally over a 15km radius hemisphere using eye-safe laser energies and optical apertures similar to those commercially available for terrestrial airport support. Such ground-based wind measurements around the target delivery site are useful for determining when to initiate atmospheric entry. Initial analyses of direct-Doppler, ultraviolet, molecular-backscatter wind lidars demonstrateforward-looking measurement of wind speed, atmospheric temperature, atmospheric density, and vehicle flight attitude beyond the vehicle boundary layer. These measurements would enable controlled flight of an aero-assisted cargo vehicle to the designated landing site.

Mars↗
NASA NTRS1972

Preparation, verification, and operational control of a large space-environment-simulation chamber for contamination sensitive tests

A 2-year program to prepare chamber A at the NASA Manned Spacecraft Center for Apollo telescope mount thermal-vacuum tests is discussed. This program covers modification to existing chamber systems, the development of facility and chamber operating procedures, the selection of chamber cleaning and control methods, and the development and evaluation of diagnostic instrumentation. Extensive efforts to ensure a minimum contamination environment for the Apollo telescope mount test series are illustrated. Recent thermal-vacuum tests of this chamber at progressive stages of cleanliness have demonstrated the success achieved in reducing the particulate and molecular contamination levels of the basic chamber interior.

Visentine, J. T.↗
NASA NTRS1980

Stratospheric ozone decrease due to chlorofluoromethane photolysis - Predictions of latitude dependence

A two-dimensional model is used to predict the 1990 reduction in ozone due to the chlorine compounds formed by chlorofluoromethane (CFM) photolysis when the CFM release rate is held constant at the 1975 value. The predicted globally averaged ozone reduction of 3.5% is similar to that predicted by one-dimensional models that did not include chlorine nitrate chemistry, and used lower values for the reactions rates of NO + HO2 yielding NO2 + OH and O3 + HO2 yielding OH + 2O2. When the 5.7 ppbv increase in chlorine compounds predicted by one-dimensional models to occur under steady-state conditions is simulated by the two-dimensional model, a 26% decrease in atmospheric ozone is predicted. The latitude dependence of the ozone reduction is discussed in terms of the relevant photochemical reaction and transport. The chemical reactions that most strongly influence the meridional dependence of the ozone depletion are identified as those associated with the reactions of chlorine monoxide and atomic oxygen, the recombination of ozone and atomic oxygen, and the photodissociation of molecular oxygen.

Borucki, W. J.↗
NASA NTRS1989

Assessment of impingement effects in the isentropic core of a small satellite control thruster plume

Two computational techniques commonly employed in the calculation of rocket and thruster expansion plumes are assessed. These are the method of characteristics (MOC), which is derived from the continuum Euler equations, and the direct simulation Monte Carlo (DSMC) method, which adopts a discrete particle approach. These techniques vary both in the computational expense and in the accuracy and detail of the solutions that they provide, depending upon the regime of application. The assessment is made with reference to the plume expanding from a small monopropellant hydrazine thruster and concentrates on the isentropic core of the jet for the flow regime lying between the continuum and free molecular limits. It is found that the more numerically intensive DSMC method offers the better correspondence to the available experimental data. In addition, large differences in typical impingement effects such as drag force and heat transfer are found at the free molecular limit of the plume expansion for the two predictive techniques. It is concluded that accurate estimation of impingement potential may only be achieved through application of the discrete particle method.

Boyd, I. D.↗
NASA NTRS1992

FDDO and DSMC analyses of rarefied gas flow through 2D nozzles

Two different approaches, the finite-difference method coupled with the discrete-ordinate method (FDDO), and the direct-simulation Monte Carlo (DSMC) method, are used in the analysis of the flow of a rarefied gas expanding through a two-dimensional nozzle and into a surrounding low-density environment. In the FDDO analysis, by employing the discrete-ordinate method, the Boltzmann equation simplified by a model collision integral is transformed to a set of partial differential equations which are continuous in physical space but are point functions in molecular velocity space. The set of partial differential equations are solved by means of a finite-difference approximation. In the DSMC analysis, the variable hard sphere model is used as a molecular model and the no time counter method is employed as a collision sampling technique. The results of both the FDDO and the DSMC methods show good agreement. The FDDO method requires less computational effort than the DSMC method by factors of 10 to 40 in CPU time, depending on the degree of rarefaction.

Chung, Chan-Hong↗
NASA NTRSDate not supplied

Process Development and Testing for Lunar Habitats

Non-metallic composites are appealing for Lunar habitats due to their low specific weight and contribution to passive radiation shielding. This application of composite materials presents notable challenges, however: flammability risks are higher due to elevated oxygen levels expected in habitat structures and absorbed radiation can cause damage long-term. The Materials and Processes Laboratory at Marshall Space Flight Center awarded funding for an internal research and development study which included fabrication and testing of composite materials for Lunar habitats. Composite layups used carbon fiber or ultra-high molecular weight polyethylene reinforcement and a variety of polymer matrices. Pre-impregnated fabric was autoclave cured; however, novel coatings were incorporated during select layups. Samples from each panel were used for screening-level flammability testing (ASTM D 2863) and combined vacuum ultraviolet and electron irradiation followed by tension testing (ASTM D5766). Two of the tested composite materials exceeded a 37% limiting oxygen index. Material property degradation for a 10 year simulated radiation dose was minimal in most cases.

manufacturing↗
NASA NTRS2012

A New Electron Source for Laboratory Simulation of the Space Environment

We have developed a new collimated electron source called the Photoelectron Beam Generator (PEBG) for laboratory and spaceflight applications. This technology is needed to replace traditional cathodes because of serious fundamental weaknesses with the present state of the art. Filament cathodes suffer from numerous practical problems, even if expertly designed, including the dependence of electron emission on filament temperature, short lifetimes (approx 100 hours), and relatively high power (approx 10s of W). Other types of cathodes have solved some of these problems, but they are plagued with other difficult problems, such as the Spindt cathode's extreme sensitivity to molecular oxygen. None to date have been able to meet the demand of long lifetime, robust packaging, and precision energy and flux control. This new cathode design avoids many common pitfalls of traditional cathodes. Specifically, there are no fragile parts, no sensitivity to oxygen, no intrinsic emission dependencies on device temperature, and no vacuum requirements for protecting the source from contamination or damage. Recent advances in high-brightness Light Emitting Diodes (LEDs) have provided the key enabling technology for this new electron source. The LEDs are used to photoeject electrons off a target material of a low work-function, and these photoelectrons are subsequently focused into a laminar beam using electrostatic lenses. The PEBG works by illuminating a target material and steering photoelectrons into a laminar beam using electrostatic lenses

Krause, Linda Habash↗
NASA NTRS1983

The 12 micron band of ethane: A spectral catalog from 765 cm(-1) to 900 cm(-1)

The high resolution laboratory absorption spectrum of the 12 micro band of ethane gas is studied. The data were obtained using the McMath Solar Telescope 1 meter Fourier Transform interferometer at Kitt Peak National Observatory and tunable diode laser spectrometers at the University of Tennessee and NASA/Goddard Space Flight Center. Over 200 individual vibration rotation transitions were analyzed taking into account many higher order effects including torsional splitting. Line positions were reproduced to better than 0.001/cm. Both ground and upper state molecular constants were determined in the analysis. The experimental details, the analysis procedures and the results are addressed. A list of ethane transitions occurring near (14)CO2 laser lines needed for heterodyne searches for C2H6 in extraterrestrial sources is also included. A spectral catalog of the ethane nu sub g fundamental from 765/cm to 900/cm is provided. A high dispersion (1/cm 12 in.) plot of both the Kitt Peak interferometric data and a simulated spectrum with Doppler limited resolution, a table of over 8500 calculated transitions listed quantum number assignments, frequencies and intensities are provided.

Atakan, A. K.↗
NASA NTRS1999

Computational Study of Field Initiated Surface Reactions for Synthesis of Diamond and Silicon

This project involves using quantum chemistry to simulate surface chemical reactions in the presence of an electric field for nanofabrication of diamond and silicon. A field delivered by a scanning tunneling microscope (STM) to a nanometer scale region of a surface affects chemical reaction potential energy surfaces (PES) to direct atomic scale surface modification to fabricate sub-nanometer structures. Our original hypothesis is that the applied voltage polarizes the charge distribution of the valence electrons and that these distorted molecular orbitals can be manipulated with the STM so as to change the relative stabilities of the electronic configurations over the reaction coordinates and thus the topology of the PES and reaction kinetics. Our objective is to investigate the effect of applied bias on surface reactions and the extent to which STM delivered fields can be used to direct surface chemical reactions on an atomic scale on diamond and silicon. To analyze the fundamentals of field induced chemistry and to investigate the application of this technique for the fabrication of nanostructures, we have employed methods capable of accurately describing molecular electronic structure. The methods we employ are density functional theory (DFT) quantum chemical (QC) methods. To determine the effect of applied bias on surface reactions we have calculated the QC PESs in various applied external fields for various reaction steps for depositing or etching diamond and silicon. We have chosen reactions which are thought to play a role in etching and the chemical vapor deposition growth of Si and diamond. The PESs of the elementary reaction steps involved are then calculated under the applied fields, which we vary in magnitude and configuration. We pay special attention to the change in the reaction barriers, and transition state locations, and search for low energy reaction channels which were inaccessible without the applied bias.

Musgrave, Charles Bruce↗
NASA NTRS2010

Oxidation Characterization of Hafnium-Based Ceramics Fabricated by Hot Pressing and Electric Field-Assisted Sintering

Ceramic borides, such as hafnium diboride (HfB2) and zirconium diboride (ZrB2), are members of a family of materials with extremely high melting temperatures referred to as Ultra High Temperature Ceramics (UHTCs). UHTCs constitute a class of promising materials for use in high temperature applications, such as sharp leading edges on future-generation hypersonic flight vehicles, because of their high melting points. The controlled development of microstructure has become important to the processing of UHTCs, with the prospect of improving their mechanical and thermal properties. The improved oxidation resistance of HfB2 has also become important if this material is to be successfully used at temperatures above 2000 C. Furthermore, the use of UHTCs on the leading edges of vehicles traveling at hypersonic speeds will mean exposure to a mixed oxidation environment comprised of both molecular and atomic oxygen. The current study has investigated the high-temperature oxidation behavior of HfB2-based materials in a pure O2 environment, as well as in environments containing different levels of dissociated oxygen (O/O2). Materials were processed by two techniques: conventional hot pressing (HP) and electric field-assisted sintering (FAS). Their oxidation behavior was evaluated in both a tube furnace at 1250 C for 3 hours and in a simulated re-entry environment in the Advanced Heating Facility (AHF) arcjet at NASA Ames Research Center, during a 10-minute exposure to a cold wall heat flux of 250W/sq cm and stagnation pressure of 0.1-0.2 atm. The microstructure of the different materials was characterized before and after oxidation using scanning electron microscopy (SEM).

Gasch, Matt↗
NASA NTRS2012

Contamination Control Assessment of the World's Largest Space Environment Simulation Chamber

The Space Power Facility s thermal vacuum test chamber is the largest chamber in the world capable of providing an environment for space simulation. To improve performance and meet stringent requirements of a wide customer base, significant modifications were made to the vacuum chamber. These include major changes to the vacuum system and numerous enhancements to the chamber s unique polar crane, with a goal of providing high cleanliness levels. The significance of these changes and modifications are discussed in this paper. In addition, the composition and arrangement of the pumping system and its impact on molecular back-streaming are discussed in detail. Molecular contamination measurements obtained with a TQCM and witness wafers during two recent integrated system tests of the chamber are presented and discussed. Finally, a concluding remarks section is presented.

Snyder, Aaron↗
NASA NTRS1990

Surface accommodation of molecular contaminants

Theoretical consideration and supporting data are presented regarding the nature of the transport mechanisms which cause the adsorption of gases on spacecraft surfaces. Particular attention is given to the concept of a sticking coefficient which is the ratio of the thermally accommodated mass to the total incident mass. Existing molecular accommodation data are examined in terms of spacecraft applications and recent contamination-control data are introduced. Two distinct yet linked concepts emerge which are the accommodation and sticking coefficients, and surface roughness contributes significantly to both coefficients. A general equation regarding the coefficients is developed, and the data are found to fit the equation basically. It is concluded that a more precise characterization of the coefficients can be obtained through experimentation under simulated spacecraft conditions.

Chen, Philip T.↗
NASA NTRS2002

Fundamental Mixing and Combustion Experiments for Propelled Hypersonic Flight

The first experiment is a study of a coaxial jet discharging into stagnant laboratory air, with center jet of a mixture of 5% oxygen and 95% helium by volume and coflow jet of air. The exit flow pressure of both center-jet and coflow nozzles is 1 atmosphere. The presence of oxygen in the center jet is to allow the use of an oxygen flow-tagging technique (RELIEF4) to obtain non-intrusive velocity measurements. Both jets are nominally Mach 1.8, but, because of the greater speed of sound, the center jet velocity is more than twice that of the coflow. The mixing layer which forms between the center jet and the coflow near the nozzle exit is compressible, with a calculated convective Mach number of approximately 0.7. This geometry has several advantages: The streamwise development of the flow is generally dominated by turbulent stresses (rather than pressure forces), and thus calculations are sensitive to turbulence modeling. It includes features present in supersonic combustors, including a compressible mixing layer near the nozzle exit and a light-gas/air plume downstream. Since it is a free jet, it provides easy access for both optical instrumentation and probes. Since it is axisymmetric, it requires fewer experimental measurements to fully characterize, and calculations can be performed with more modest computer resources. However, weak shock waves formed at the nozzle exit strengthen and turn normal as they approach the axis, complicating the flow. Care is thus taken in the design of the facility to provide as near as possible to 1-D flow at the exit of both center and coflow nozzles, and to minimize the strength of waves generated at the nozzle exit. Results from this experiment are compared to CFD solutions obtained by VULCAN, a previously developed code used in engine analysis. The second experiment is a study of a supersonic combustor consisting of a diverging duct with single downstream-angled wall injector. Thus, the geometry is relatively simple and large regions of subsonic recirculating flow are avoided. The nominal entrance Mach number is 2 and the enthalpy of the test gas (hot air "simulant") is nominally that of Mach 7 flight. It was believed, on the basis of calculations performed that this would produce mixing-limited flow, that is to say, one for which chemical reaction to equilibrium proceeds at a much greater rate than mixing. It later proved that this was not the case. The primary experimental technique employed is coherent anti-Stokes Raman spectroscopy, known by its acronym CARS. The species probed is molecular nitrogen and the quantity measured is temperature. Intrusive probes, such as Pitot, total temperature, hot-wire, etc., are not used due to access difficulty and high heat flux in the combustor, and because they may alter the flow. CARS has several advantages over other optical methods. It is a relatively mature and well-understood technique. Signal levels are relatively high and the signal is in the form of a coherent (laser) beam that can be collected through small windows. Incoherent (non-CARS) interferences are rejected by spatial filtering.

Diskin, G. S.↗
NASA NTRS2011

Nitric Oxide PLIF Measurements in the Hypersonic Materials Environmental Test System (HYMETS)

A nonintrusive laser-based measurement system has been applied for the first time in the HYMETS (Hypersonic Materials Environmental Test System) 400 kW arc-heated wind tunnel at NASA Langley Research Center. Planar laser-induced fluorescence of naturally occurring nitric oxide (NO) has been used to obtain instantaneous flow visualization images, and to make both radial and axial velocity measurements. Results are presented at selected facility run conditions, including some in simulated Earth atmosphere (75% nitrogen, 20% oxygen, 5% argon) and others in simulated Martian atmosphere (71% carbon dioxide, 24% nitrogen, 5% argon), for bulk enthalpies ranging from 6.5 MJ/kg to 18.4 MJ/kg. Flow visualization images reveal the presence of large scale unsteady flow structures, and indicate nitric oxide fluorescence signal over more than 70% of the core flow for bulk enthalpies below about 11 MJ/kg, but over less than 10% of the core flow for bulk enthalpies above about 16 MJ/kg. Axial velocimetry was performed using molecular tagging velocimetry (MTV). Axial velocities of about 3 km/s were measured along the centerline. Radial velocimetry was performed by scanning the wavelength of the narrowband laser and analyzing the resulting Doppler shift. Radial velocities of 0.5km/s were measured.

Inman, Jennifer A.↗
NASA NTRS1972

Investigations to improve carbon dioxide control with amine and molecular sieve type sorbers

The optimization trends and operating parameters of an integral molecular sieve bed heat exchanger were investigated. The optimum combination of substrate and coating for the HS-B porous polymer was determined based on the CO2 dynamic capacity in the presence of water vapor. Full size HS-B canister performance was evaluated. An Amine CO2 Concentrator utilizing IR-45 sorber material and available Manned Orbiting Laboratory hardware was designed, fabricated and tested for use as an experiment in the NASA 90-day space simulator test of 1970. It supported four men in the simulator for 71 days out of the 90-day test duration.

Bertrand, J. F.↗
NASA NTRS1987

Core plasma in the magnetosphere

The paper presents a review of new findings related to core plasma (which includes ions and electrons with energies less than 50 eV) identified in studies of magnetosphere during 1983-1986. These findings include the cleft ion fountain; the plasmaspheric heavy ion torus; core molecular ions; high core-plasma densities in the plasma-sheet boundary layer; intense transverse heating of core plasmas in the equatorial regions; the supersonic polar wind (H/+/ and He/+/); toroidal or ring heavy-ion distribution functions in the auroral region; conic-to-field-aligned ion signatures of inverted-V auroral events; and the large-scale electron density structure of the magnetosphere. The progress made on modeling core plasma includes simulation of thermal helium heating at the equator; kinetic models of the plasma transport from localized ionospheric regions; time-dependent hydrodynamic models of the polar wind and plasmasphere-ionosphere coupling; and kinetic models of plasmasphere refilling.

Horwitz, J. L.↗
NASA NTRS1993

Kinetic relaxation of a non-Maxwellian monatomic gas in a state of gross rest

The kinetic relaxation of a monatomic gas in a state of gross rest is studied by use of Maxwell's second-order moment equation. The molecular models considered range from the hard sphere to the Maxwell molecule. The development is exact for an ellipsoidal distribution and becomes a good approximation for more general distributions. The results show that the relaxation of second-order moments is nearly exponential for power-law molecules and that the characteristic time mu/p appears as the principal controlling parameter while the power-law constant plays a secondary role. Comparisons between results of numerical simulations using Bird's direct simulation Monte Carlo method and theory show excellent agreement for both hard-sphere and Maxwell molecules.

Baganoff, D.↗