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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 NTRS1994

Dielectric Properties of Poly(ethylene oxide) from Molecular Dynamics Simulations

The order, conformations and dynamics of poly(oxyethylene) (POE) melts have been investigated through molecular dynamics simulations. The potential energy functions were determined from detailed ab initio electronic structure calculations of the conformational energies of the model molecules 1,2-dimethoxyethane (DME) and diethylether. The x-ray structure factor for POE from simulation will be compared to experiment. In terms of conformation, simulations reveal that chains are extended in the melt relative to isolated chains due to the presence of strong intermolecular O...H interactions, which occur at the expense of intramolecular O...H interactions. Conformational dynamics about the C-C bond were found to be significantly faster than in polymethylene, while conformational dynamics about the C-O bond even faster than the C-C dynamics. The faster local dynamics in POE relative to polymethylene is consistent with C-13 NMR spin-lattice relaxation experiments. Conformational transitions showed significant second-neighbor correlation, as was found for polymethylene. This correlation of transitions with C-C neighbors was found to be reduced relative to C-O neighbors. Dielectric relaxation from simulation will also be compared with experiment.

Smith, Grant D.↗
NASA NTRS1989

Coherent Cerenkov radiation from the Spacelab 2 electron beam

The plasma environment of the Spacelab 2 mission was investigated through the deployment of the Plasma Diagnostics Package (PDP) by the Space Shuttle Orbiter and the Orbiter's ejection of a continuous 1-keV/50-mA electron beam along a field line. As the PDP flew by the beam, its plasma-wave instrument detected intense whistler-mode radiation originating from the beam. A detailed model has been developed of the coherent Cerenkov emission process, using a one-dimensional computer simulation of the beam to model the expected phase space structure of the electrons. The power calculated for the modeled 200-m beam segment can easily account for the measured whistler mode wave power.

Farrell, W. M.↗
NASA NTRS1994

Equilibrium and Dynamics Properties of Poly(oxyethylene) Melts and Related Poly(alkylethers) from Simulations and Ab Initio Calculations

Molecular dynamics simulations of POE melts have been performed utilizing a potential force field parameterized to reproduce conformer energies and rotational energy barriers in dimethoxyethane as determined from ab initio electronic structure calculations. Chain conformations and dimensions of POE from the simulations were found to be in good agreement with predictions of a rotational isomeric state (RIS) model based upon the ab initio conformational. energies. The melt chains were found to be somewhat extended relative to chains at theta conditions. This effect will be discussed in light of neutron scattering experiments which indicate that POE chains are extended in the melt relative to theta solutions. The conformational characteristics of POE chains will also be compared with those of other poly (alkylethers), namely poly(oxymethylene), poly(oxytrimethylene) and poly(oxytetramethylene). Local conformational dynamics were found to be more rapid than in polymethylene. Calculated C-H vector correlation times were found to be in reasonable agreement with experimental values from C-13 NMR spin-lattice relaxation times. The influence of ionic salts on local conformations and dynamics will also be discussed.

Smith, Grant D.↗
NASA NTRS2006

21st Century Lunar Exploration: Advanced Radiation Exposure Assessment

On January 14, 2004 President George W Bush outlined a new vision for NASA that has humans venturing back to the moon by 2020. With this ambitious goal, new tools and models have been developed to help define and predict the amount of space radiation astronauts will be exposed to during transit and habitation on the moon. A representative scenario is used that includes a trajectory from LEO to a Lunar Base, and simplified CAD models for the transit and habitat structures. For this study galactic cosmic rays, solar proton events, and trapped electron and proton environments are simulated using new dynamic environment models to generate energetic electron, and light and heavy ion fluences. Detailed calculations are presented to assess the human exposure for transit segments and surface stays.

Anderson, Brooke↗
NASA NTRS1991

Computer modeling of inversion layer MOS solar cells and arrays

A two dimensional numerical model of the inversion layer metal insulator semiconductor (IL/MIS) solar cell is proposed by using the finite element method. The two-dimensional current flow in the device is taken into account in this model. The electrostatic potential distribution, the electron concentration distribution, and the hole concentration distribution for different terminal voltages are simulated. The results of simple calculation are presented. The existing problems for this model are addressed. Future work is proposed. The MIS structures are studied and some of the results are reported.

Ho, Fat Duen↗
NASA NTRS2010

Simulation of Relativistic Shocks and Associated Self-Consistent Radiation for GRB Prompt Emission and Afterglows

Plasma instabilities excited in collisionless shocks are responsible for particle acceleration. We have investigated the particle acceleration and shock structure associated with an unmagnetized relativistic electron-positron jet propagating into an unmagnetized electron-positron plasma. Cold jet electrons are thermalized and slowed while the ambient electrons are swept up to create a partially developed hydrodynamic-like shock structure. In the leading shock, electron density increases by a factor of about 3.5 in the simulation frame. Strong electromagnetic fields are generated in the trailing shock and provide an emission site. This simulation corresponds to a case for gamma-ray burst afterglows. We will simulate colliding shells as an internal shock model for prompt emission. Turbulent magnetic fields generated by a slower shell will be collided by a faster shell. These magnetic fields contribute to the electron s transverse deflection behind the shock. We calculate the radiation from deflected electrons in the turbulent magnetic fields. The properties of this radiation may be important to understanding the complex time evolution and/or spectral structure in gamma-ray bursts

Nishikawa, Ken-Ichi↗
NASA NTRS2014

Modeling Materials: Design for Planetary Entry, Electric Aircraft, and Beyond

NASA missions push the limits of what is possible. The development of high-performance materials must keep pace with the agency's demanding, cutting-edge applications. Researchers at NASA's Ames Research Center are performing multiscale computational modeling to accelerate development times and further the design of next-generation aerospace materials. Multiscale modeling combines several computationally intensive techniques ranging from the atomic level to the macroscale, passing output from one level as input to the next level. These methods are applicable to a wide variety of materials systems. For example: (a) Ultra-high-temperature ceramics for hypersonic aircraft-we utilized the full range of multiscale modeling to characterize thermal protection materials for faster, safer air- and spacecraft, (b) Planetary entry heat shields for space vehicles-we computed thermal and mechanical properties of ablative composites by combining several methods, from atomistic simulations to macroscale computations, (c) Advanced batteries for electric aircraft-we performed large-scale molecular dynamics simulations of advanced electrolytes for ultra-high-energy capacity batteries to enable long-distance electric aircraft service; and (d) Shape-memory alloys for high-efficiency aircraft-we used high-fidelity electronic structure calculations to determine phase diagrams in shape-memory transformations. Advances in high-performance computing have been critical to the development of multiscale materials modeling. We used nearly one million processor hours on NASA's Pleiades supercomputer to characterize electrolytes with a fidelity that would be otherwise impossible. For this and other projects, Pleiades enables us to push the physics and accuracy of our calculations to new levels.

Supercomputing↗
NASA NTRS1987

Model calculations of minor ion populations in the plasmapause

Recent observations of the density of minor ions at high altitudes in the outer plasmasphere show relative enhancements of O(2+) in regions of simultaneous O(+) enhancements. These regions also exhibit high ion temperatures. Computer simulations of the temperature structure of the plasmasphere under conditions of electron heating in the equatorial region suggest that such heating produces large gradients in both the electron and ion temperature in the ionosphere. These gradients result in an increase in the pressure of the electrons, which increases the polarization field, and of the ions, which results in large plasma scale heights at low altitudes and increased ion densities at high altitudes. The subsequent enhanced flux of O(2+) from the ionosphere produced by collisional drag of O(2+) by O(+) and the increased polarization field results in a significant increase in the O(2+) density above the ionosphere. At higher altitudes the O(2+)-O(+) collisions inhibit the upward flow of O(2+) resulting in a high-altitude peak in the O(2+) density. Above this peak, where collisions with O(+) begin to become insignificant, the O(2+) pressure gradient pushes the O(2+) into the equatorial reservoir. Simulations of conditions of moderate flux tube depletion result in an increase in this effect. The N(+) is also affected by collisions with O(+), but the increase in its density at high altitudes is primarily due to the scale height effect.

Chandler, M. O.↗
NASA NTRS2000

Effects of Geometric Azimuthal Asymmetries of the PPM Stack on Electron Beam Characteristics

The effects of geometric azimuthally asymmetric properties of a periodic permanent magnet (PPM) focusing stack on electron beam characteristics obtained using a fully three dimensional (3D) particle-in-cell (PIC) code will be presented. The simulation model, using MAFIA (Solution of MAxwell's equations by the Finite-Integration-Algorithm), incorporates 3D behavior of the beam immersed in static fields calculated directly from the exact geometry and material properties of the 3D magnetic focusing structure. The Hughes 8916H, 18-40 GHz helical TWT for the millimeter-wave power module (MMPM) was used as a prototype. Firstly, the effects of C-magnets used at the input and output of the TWT to allow for coupling of the RF signal into and out of the tube are considered. The 8916H input and output C-magnets differ because coaxial couplers are used at the input and waveguide couplers are used at the output The repositioning of the beam from its central axis due to the inclusion of the output C-magnet was found to be most significant. The modeled output C-magnet and its orientation in the Cartesian coordinate system is shown, and a two-dimensional beam profile including the output C-magnet is also shown. A table presents the shift of the beam center off the central axis relative to the average radius of the beam at the longitudinal points A, B and C designated on an enclosed figure. Secondly, the addition of shunts, or rectangular iron pieces applied manually by a skilled technician in order to improve beam transmission, is considered. The shunts are applied to the top of the tube; thus, azimuthal symmetry of the focusing stack is interrupted. Although shunts are typically added during RF focusing, they are also typically added at the input section of the tube where RF forces are minimal, making an electron optics analysis meaningful. Because several shunts are usually applied to one pole piece, the simulations have been simplified by modeling a half washer with the same radius and longitudinal length as a shunt over the entire x, positive-y half of the transverse plane. A modeled pole piece and shunt as described are shown. Lastly, in order to study the effects of magnet misalignments, a magnet in the PPM stack was arbitrarily chosen and adjusted so that its central axis was shifted both 0.7 percent and 1.0 percent of the magnet outer diameter in the positive-y direction. In practice, positioning the magnets so that their central axis is accurately aligned with the central axis of the tube is challenging. Thus, it is a strong possibility that one or more magnets will be misaligned relative to the tube central axis.

Kory, Carol L.↗
NASA NTRS2015

Plume Characterization of a Laboratory Model 22 N GPIM Thruster via High-Frequency Raman Spectroscopy

The Green Propellant Infusion Mission (GPIM) will demonstrate the capability of a green propulsion system, specifically, one using the monopropellant, AF-M315E. One of the risks identified for GPIM is potential contamination of sensitive areas of the spacecraft from the effluents in the plumes of AF-M315E thrusters. Plume characterization of a laboratory-model 22 N thruster via optical diagnostics was conducted at NASA GRC in a space-simulated environment. A high-frequency pulsed laser was coupled with an electron-multiplied ICCD camera to perform Raman spectroscopy in the near-field, low-pressure plume. The Raman data yielded plume constituents and temperatures over a range of thruster chamber pressures and as a function of thruster (catalyst) operating time. Schlieren images of the near-field plume enabled calculation of plume velocities and revealed general plume structure of the otherwise invisible plume. The measured velocities are compared to those predicted by a two-dimensional, kinetic model. Trends in data and numerical results are presented from catalyst mid-life to end-of-life. The results of this investigation were coupled with the Raman and Schlieren data to provide an anchor for plume impingement analysis presented in a companion paper. The results of both analyses will be used to improve understanding of the nature of AF-M315E plumes and their impacts to GPIM and other future missions.

Raman Spectroscopy↗
NASA NTRS1991

Do clusters of galaxies affect the spectrum of the microwave background?

The distortion, averaged over the sky, due to the Compton scattering of background photons with electrons in the hot gas in clusters of galaxies is calculated. Using an existing sample of X-ray clusters, various values of the density parameter Omega, and plausible models for cluster evolution, Monte Carlo realizations of the microwave sky are generated. The spatial structure of these simulations shows a network of discrete sources whose properties can be a strong function of both evolution and Omega. The amount of spectral distortion in the models is greatest for models characterized by self-similar cluster evolution in an open universe and is within an order of magnitude of the current upper limits. Thus, improved observational sensitivity must inevitably detect some deviation from a blackbody spectrum.

Markevitch, M.↗
NASA NTRS2001

Monte Carlo track structure for radiation biology and space applications

Over the past two decades event by event Monte Carlo track structure codes have increasingly been used for biophysical modelling and radiotherapy. Advent of these codes has helped to shed light on many aspects of microdosimetry and mechanism of damage by ionising radiation in the cell. These codes have continuously been modified to include new improved cross sections and computational techniques. This paper provides a summary of input data for ionizations, excitations and elastic scattering cross sections for event by event Monte Carlo track structure simulations for electrons and ions in the form of parametric equations, which makes it easy to reproduce the data. Stopping power and radial distribution of dose are presented for ions and compared with experimental data. A model is described for simulation of full slowing down of proton tracks in water in the range 1 keV to 1 MeV. Modelling and calculations are presented for the response of a TEPC proportional counter irradiated with 5 MeV alpha-particles. Distributions are presented for the wall and wall-less counters. Data shows contribution of indirect effects to the lineal energy distribution for the wall counters responses even at such a low ion energy.

NASA Center JSC↗
NASA NTRS1997

Formation of Carbon Nanotube Based Gears: Quantum Chemistry and Molecular Mechanics Study of the Electrophilic Addition of o-Benzyne to Fullerenes, Graphene, and Nanotubes

Considerable progress has been made in recent years in chemical functionalization of fullerene molecules. In some cases, the predominant reaction products are different from those obtained (using the same reactants) from polycyclic aromatic hydrocarbons (PAHs). One such example is the cycloaddition of o-benzyne to C60. It is well established that benzyne adds across one of the rings in naphthalene, anthracene and other PAHs forming the [2+4] cycloaddition product (benzobicyclo[2.2.2.]-octatriene with naphthalene and triptycene with anthracene). However, Hoke et al demonstrated that the only reaction path for o-benzyne with C60 leads to the [2+2] cycloaddition product in which benzyne adds across one of the interpentagonal bonds (forming a cyclobutene ring in the process). Either reaction product results in a loss of aromaticity and distortion of the PAH or fullerene substrate, and in a loss of strain in the benzyne. It is not clear, however, why different products are preferred in these cases. In the current paper, we consider the stability of benzyne-nanotube adducts and the ability of Brenner's potential energy model to describe the structure and stability of these adducts. The Brenner potential has been widely used for describing diamondoid and graphitic carbon. Recently it has also been used for molecular mechanics and molecular dynamics simulations of fullerenes and nanotubes. However, it has not been tested for the case of functionalized fullerenes (especially with highly strained geometries). We use the Brenner potential for our companion nanogear simulations and believe that it should be calibrated to insure that those simulations are physically reasonable. In the present work, Density Functional theory (DFT) calculations are used to determine the preferred geometric structures and energetics for this calibration. The DFT method is a kind of ab initio quantum chemistry method for determining the electronic structure of molecules. For a given basis set expansion, it is comparable in accuracy to the MP2 method (better than Hartree Fock, but less accurate than more extensive electron correlation methods such as MP4 or CCSD). However, for systems with large numbers of basis functions it more efficient than any other methods that include electron correlation effects. In this presentation we show the results of DFT calculations for the reaction of benzyne with naphthalene, C60, and nanotube models. We compare energies for [2+2] and [2+4] cycloaddition products. The preferred products for the naphthalene and C60 reactions have been determined by experiment and, thus, these cases serve as a validation of our quantum chemical approach. We also compare the DFT and Brenner potential results. Finally we can predict the likelihood of reaction between benzyne and nanotubes.

Jaffe, Richard↗
NASA NTRS1994

Database of theoretical thermosphere/ionosphere predictions

The National Center for Atmospheric Research (NCAR) thermosphere-ionosphere general circulation model has performed a series of self-consistent calculations of the thermosphere/ionosphere structure for a variety of geophysical conditions. The model simulates March, June, and December periods for solar cycle minimum and maximum for three levels of geomagnetic activity representing quiet, moderate, and disturbed conditions. The calculations include predictions of N2, O2, O, N(sup 4)S, N(sup 2)D, NO, N2(+), O2(+), O(+), NO(+), and N(+), along with the ion, electron, and neutral temperatures and three components of the neutral winds. The model simulations are available from the authors or through the Coupling, Energetic, and Dynamics of Atmospheric Regions database at NCAR.

Fesen, C. G.↗
NASA NTRS2007

Calculational and Experimental Investigations of the Pressure Effects on Radical - Radical Cross Combinations Reactions: C2H5 + C2H3

Pressure-dependent product yields have been experimentally determined for the cross-radical reaction C2H5 + C2H3. These results have been extended by calculations. It is shown that the chemically activated combination adduct, 1-C4H8*, is either stabilized by bimolecular collisions or subject to a variety of unimolecular reactions including cyclizations and decompositions. Therefore the "apparent" combination/disproportionation ratio exhibits a complex pressure dependence. The experimental studies were performed at 298 K and at selected pressures between about 4 Torr (0.5 kPa) and 760 Torr (101 kPa). Ethyl and vinyl radicals were simultaneously produced by 193 nm excimer laser photolysis of C2H5COC2H3 or photolysis of C2H3Br and C2H5COC2H5. Gas chromatograph/mass spectrometry/flame ionization detection (GC/MS/FID) were used to identify and quantify the final reaction products. The major combination reactions at pressures between 500 (66.5 kPa) and 760 Torr are (1c) C2H5 + C2H3 yields 1-butene, (2c) C2H5 + C2H5 yields n-butane, and (3c) C2H3 + C2H3 yields 1,3-butadiene. The major products of the disproportionation reactions are ethane, ethylene, and acetylene. At moderate and lower pressures, secondary products, including propene, propane, isobutene, 2-butene (cis and trans), 1-pentene, 1,4-pentadiene, and 1,5-hexadiene are also observed. Two isomers of C4H6, cyclobutene and/or 1,2-butadiene, were also among the likely products. The pressure-dependent yield of the cross-combination product, 1-butene, was compared to the yield of n-butane, the combination product of reaction (2c), which was found to be independent of pressure over the range of this study. The [ 1-C4H8]/[C4H10] ratio was reduced from approx.1.2 at 760 Torr (101 kPa) to approx.0.5 at 100 Torr (13.3 kPa) and approx.0.1 at pressures lower than about 5 Torr (approx.0.7 kPa). Electronic structure and RRKM calculations were used to simulate both unimolecular and bimolecular processes. The relative importance of C-C and C-H bond ruptures, cyclization, decyclization, and complex decompositions are discussed in terms of energetics and structural properties. The pressure dependence of the product yields were computed and dominant reaction paths in this chemically activated system were determined. Both modeling and experiment suggest that the observed pressure dependence of [1-C4H8]/[C4H10] is due to decomposition of the chemically activated combination adduct 1-C4H8* in which the weaker allylic C-C bond is broken: H2C=CHCH2CH3 yields C3H5 + CH3. This reaction occurs even at moderate pressures of approx.200 Torr (26 kPa) and becomes more significant at lower pressures. The additional products detected at lower pressures are formed from secondary radical-radical reactions involving allyl, methyl, ethyl, and vinyl radicals. The modeling studies have extended the predictions of product distributions to different temperatures (200-700 K) and a wider range of pressures (10(exp -3) - 10(exp 5) Torr). These calculations indicate that the high-pressure [1-C4H8]/[C4H10] yield ratio is 1.3 +/- 0.1.

Fahr, Askar↗
NASA NTRS2013

A Binary-Encounter-Bethe Approach to Simulate DNA Damage by the Direct Effect

The DNA damage is of crucial importance in the understanding of the effects of ionizing radiation. The main mechanisms of DNA damage are by the direct effect of radiation (e.g. direct ionization) and by indirect effect (e.g. damage by.OH radicals created by the radiolysis of water). Despite years of research in this area, many questions on the formation of DNA damage remains. To refine existing DNA damage models, an approach based on the Binary‐Encounter‐Bethe (BEB) model was developed[1]. This model calculates differential cross sections for ionization of the molecular orbitals of the DNA bases, sugars and phosphates using the electron binding energy, the mean kinetic energy and the occupancy number of the orbital. This cross section has an analytic form which is quite convenient to use and allows the sampling of the energy loss occurring during an ionization event. To simulate the radiation track structure, the code RITRACKS developed at the NASA Johnson Space Center is used[2]. This code calculates all the energy deposition events and the formation of the radiolytic species by the ion and the secondary electrons as well. We have also developed a technique to use the integrated BEB cross section for the bases, sugar and phosphates in the radiation transport code RITRACKS. These techniques should allow the simulation of DNA damage by ionizing radiation, and understanding of the formation of double‐strand breaks caused by clustered damage in different conditions.

Plante, Ianik↗
NASA NTRS2006

Is the Linear Mode Conversion Theory Viable for Generating Kilometric Continuum?

Kilometric Continuum (KC) usually exhibits a complicated banded radiation pattern observed in frequency time spectrograms. Can the number of bands, the frequency range over which the bands are observed, and their time variation be explained with Linear Mode Conversion Theory (LMCT) using realistic plasmapause models and Extreme Ultraviolet (EUV) plasmaspheric observations? In this paper we compare KC observations with simulated frequency emission bands based on LMCT for a number of cases. In LMCT the allowed frequency range across the equatorial plasmapause is restricted to frequencies much greater than the electron cyclotron frequency (fce) and less than the maximum plasma frequency in this region. Fce also determines the number of allowed bands in this range. Is the observed frequency range and number of bands consistent with the predications of LMCT? Can irregularities in the shape of plasmaspheric structures like notches be observed in the time variations of KC emissions? We will investigate these and other questions. Simulated radiation patterns will be generated by ray tracing calculations in the L-O mode from the radio window at the near equatorial plasmapause. The KC observations used in this study are from the Plasma Wave Instrument on the Geotail spacecraft and from the Radio Plasma Imager on the IMAGE spacecraft. The plasmasphere and plasmapause will be derived either from plasmasphere simulations, from images by the EUV imager on the IMAGE spacecraft, and by using empirical models. In situ plasma density measurements from a number of spacecraft will also be used in order to reconstruct the plasmasphere for these case studies.

Boardsen, Scott A.↗
NASA NTRS1988

Thermal structure of the ionosphere of Mars - Simulations with one- and two-dimensional models

Heat flux saturation effects are included in the present one- and two-dimensional models of the Martian upper ionosphere's thermal structure. The inclusion of small upper boundary and volume heat sources is found to yield satisfactory simulations of the dayside ion temperature observation results obtained by Viking 1's retarding potential analyzers. It is noted that the plasma flow-transport of heat from the dayside to the nightside makes no contribution to the ion and electron temperatures that have been calculated for the nightside.

Singhal, R. P.↗