Engineering Papers⌕ Search

SEARCH · Engineering Papers

Results for “Atoms Molecules”

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 757 records · Page 42
All sourcesNASA NTRSDOE OSTI
NASA NTRS1987

On the meteor trail spectra

Meteor radiation appears as a result of collisions between meteoroid atoms and air molecules. Depending on duration, this radiation is usually divided into the following types: radiation of the meteor head; radiation of a coma surrounding or immediately following the meteor head; radiation of a trail formed as a result of fragments lagging behind or by the afterglow; and radiation of a meteor train forming from a tail as a result of various chemical and dynamical processes. To investigate physical processes caused by each of the above types, it is necessary to obtain the corresponding experimental data. The physical processes of the radiation and the measurement of the experimental data is discussed.

Ovezgeldyev, O. G.↗
NASA NTRS1988

The equation of state for stellar envelopes. II - Algorithm and selected results

A free-energy-minimization method for computing the dissociation and ionization equilibrium of a multicomponent gas is discussed. The adopted free energy includes terms representing the translational free energy of atoms, ions, and molecules; the internal free energy of particles with excited states; the free energy of a partially degenerate electron gas; and the configurational free energy from shielded Coulomb interactions among charged particles. Internal partition functions are truncated using an occupation probability formalism that accounts for perturbations of bound states by both neutral and charged perturbers. The entire theory is analytical and differentiable to all orders, so it is possible to write explicit analytical formulas for all derivatives required in a Newton-Raphson iteration; these are presented to facilitate future work. Some representative results for both Saha and free-energy-minimization equilibria are presented for a hydrogen-helium plasma with N(He)/N(H) = 0.10. These illustrate nicely the phenomena of pressure dissociation and ionization, and also demonstrate vividly the importance of choosing a reliable cutoff procedure for internal partition functions.

Mihalas, Dimitri↗
NASA NTRS1989

Thermal-energy reactions of O2(2+) ions with O2, N2, CO2, NO, and Ne

The paper presents results of drift-tube mass-spectrometer studies of the reactivity of doubly charged molecular oxygen ions with several molecules and neon atoms. Thermal-energ rate coefficients for the reactions with the molecular reactants were found to be large, close to the limiting Langevin rates. Charge transfer with neon atoms was observed, but the measured rate coefficient was only a small fraction of the Langevin rate. It is concluded that the measured rate constants for the reactions considereed refer to vibrationally excited ions.

Chatterjee, B. K.↗
NASA NTRS1989

On the driving force of PAH production

The kinetic factors affecting the production of polycyclic aromatic hydrocarbons (PAH) in high-temperature pyrolysis and combustion environments are analyzed. A lumped kinetic model representing polymerization-type growth by one irreversible step and two reversible steps is considered. It is shown that at high temperatures, PAH growth is controlled by the superequilibrium of hydrogen atoms; at low temperatures and low H2 concentrations, the PAH growth rate is proportional to the rate of the H-abstraction of a hydrogen atom from aromatic molecules; while at low temperatures and high H2 concentrations, it is controlled by the thermodynamics of the H-abstraction and the kinetics of acetylene addition to aromatic radicals. The presence of oxygen mainly affects the small-molecule reactions during the induction period.

Frenklach, Michael↗
NASA NTRS1990

Visible light emission excited by interaction of Space Shuttle exhaust with the atmosphere

Ground-based video photography of firings of Space Shuttle Primary Reaction Control System (PRCS) engines show optical emissions extending nearly 4 km form the vehicle after steady state is reached. The total intensity and spatial distribution of these emissions depend on the angle between the spacecraft velocity vector and the engine exhaust axis. Candidate sources for this radiation are reviewed and the conclusion is reached that it is most likely due to vibrationally excited OH, formed by the reaction of fast ambient O atoms and H2O molecules in the exhaust.

Murad, E.↗
NASA NTRS1991

Analytical ionization cross sections for atomic collisions

General analytical expressions for cross sections for direct ionization in atom-atom collisions are evaluated using the classical impulse approximation. The approach is also applied to ion-atom and molecule-molecule interactions. The overall accuracy of the obtained cross sections in a broad range of energy is better, when compared with existing measurements for many collision systems, than accuracy of other analytical predictions available in literature.

Kunc, J. A.↗
NASA NTRS1990

Halocarbon ozone depletion and global warming potentials

Concern over the global environmental consequences of fully halogenated chlorofluorocarbons (CFCs) has created a need to determine the potential impacts of other halogenated organic compounds on stratospheric ozone and climate. The CFCs, which do not contain an H atom, are not oxidized or photolyzed in the troposphere. These compounds are transported into the stratosphere where they decompose and can lead to chlorine catalyzed ozone depletion. The hydrochlorofluorocarbons (HCFCs or HFCs), in particular those proposed as substitutes for CFCs, contain at least one hydrogen atom in the molecule, which confers on these compounds a much greater sensitivity toward oxidation by hydroxyl radicals in the troposphere, resulting in much shorter atmospheric lifetimes than CFCs, and consequently lower potential for depleting ozone. The available information is reviewed which relates to the lifetime of these compounds (HCFCs and HFCs) in the troposphere, and up-to-date assessments are reported of the potential relative effects of CFCs, HCFCs, HFCs, and halons on stratospheric ozone and global climate (through 'greenhouse' global warming).

Cox, Richard A.↗
NASA NTRS1992

Mars volatile evolution: Implications of the recent measurement of O-17 in water from the SNC meteorites

Oxygen, carbon, and hydrocarbon isotopes in water and carbon dioxide in the Martian environment can fractionate due to processes involving escape to space, exchange between atmospheric and non-atmospheric species, and exchange of atoms between different molecules. As a result, the ratios of O-18/O-17/O-16, C-13/C-12 and D/H in atmospheric and surface species are sensitive indicators of the integrated effects of outgassing and volatile evolution over geologic time. Previously, I summarized all of the available observations of isotopic abundances and compared them with models of fractionation in order to see which scenarios of volatile evolution were most plausible. Presently, I have included in the models the possible evolution of O-17 due to loss to space in order to see whether these measurements are consistent with various scenarios for atmospheric evolution.

Jakosky, Bruce M.↗
NASA NTRS1992

Terraced spreading of simple liquids on solid surfaces

We have studied the spreading of liquid drops on a solid surface by molecular-dynamics simulations of coexisting three-phase Lennard-Jones systems of liquid, vapor, and solid. We consider both spherically symmetric atoms and diatomic molecules, and a range of interaction strengths. As the attraction between liquid and solid increases we observe a smooth transition in spreading regimes, from partial to complete to terraced wetting. In the terraced case, where distinct monomolecular layers spread with different velocities, the layers are ordered but not solid, with substantial molecular diffusion both within and between layers. The quantitative behavior resembles recent experimental findings, but the detailed dynamics differ. In particular, the layers exhibit an unusual spreading law, where their radii vary in time as R-squared approximately equal to log10t, which disagrees with experiments on polymeric liquids as well as recent calculations.

Yang, Ju-Xing↗
NASA NTRS1993

A shock origin for interstellar H2O masers

We present a comprehensive model for the powerful H2O masers observed in starforming regions. In this model the masers occur behind dissociative shocks propagating in dense regions. This paper focuses on high-velocity dissociative shocks in which the heat of H2 reformation on dust grains maintains a large column of 300 - 400 K gas, where the chemistry drives a considerable fraction of the oxygen not in CO to form H2O. The H2O column densities, the hydrogen densities, and the warm temperatures produced by these shocks are sufficiently high to enable powerful maser action, where the maser is excited by thermal collisions with H atoms and H2 molecules. A critical ingredient in determining the shock structure is the magnetic pressure, and the fields required by our models are in agreement with recent observations. The observed brightness temperatures are the result of coherent velocity regions which have dimensions in the shock plane that are five to 50 times the postshock thickness.

Hollenbach, David↗
NASA NTRS1955

Effect of dissociation on thermodynamic properties of pure diatomic gases

A graphical method is described by which the enthalpy, entropy, and compressibility factor for the equilibrium mixture of atoms and diatomic molecules for pure gaseous elements may be obtained and shown for any dissociating element for which the necessary data exist. Results are given for hydrogen, oxygen, and nitrogen. The effect of dissociation on the heat capacity is discussed briefly.

Woolley, Harold W↗
NASA NTRS1993

The quantum dynamics of electronically nonadiabatic chemical reactions

Considerable progress was achieved on the quantum mechanical treatment of electronically nonadiabatic collisions involving energy transfer and chemical reaction in the collision of an electronically excited atom with a molecule. In the first step, a new diabatic representation for the coupled potential energy surfaces was created. A two-state diabatic representation was developed which was designed to realistically reproduce the two lowest adiabatic states of the valence bond model and also to have the following three desirable features: (1) it is more economical to evaluate; (2) it is more portable; and (3) all spline fits are replaced by analytic functions. The new representation consists of a set of two coupled diabatic potential energy surfaces plus a coupling surface. It is suitable for dynamics calculations on both the electronic quenching and reaction processes in collisions of Na(3p2p) with H2. The new two-state representation was obtained by a three-step process from a modified eight-state diatomics-in-molecules (DIM) representation of Blais. The second step required the development of new dynamical methods. A formalism was developed for treating reactions with very general basis functions including electronically excited states. Our formalism is based on the generalized Newton, scattered wave, and outgoing wave variational principles that were used previously for reactive collisions on a single potential energy surface, and it incorporates three new features: (1) the basis functions include electronic degrees of freedom, as required to treat reactions involving electronic excitation and two or more coupled potential energy surfaces; (2) the primitive electronic basis is assumed to be diabatic, and it is not assumed that it diagonalizes the electronic Hamiltonian even asymptotically; and (3) contracted basis functions for vibrational-rotational-orbital degrees of freedom are included in a very general way, similar to previous prescriptions for locally adiabatic functions in various quantum scattering algorithms.

Truhlar, Donald G.↗
NASA NTRS1994

Theoretical investigation of gas-surface interactions

The goal of this project was to develop computational tools for the calculation of the electronic structure of molecules containing heavy atoms, and to use these tools in the study of catalytic processes, with the overall objective of gaining an understanding of the catalytic process which could be used to design more efficient catalysts. The main catalytic system of interest was the combustion of hydrogen on platinum surfaces. Under this project, a flexible Dirac-Hartree-Fock (DHF) program has been developed, a code to calculate DHF correlation energies at the second-order Moeller-Plesset perturbation (PP2) level is almost complete, and code to include correlation at the MCSCF and MCSCF/MP2 level is planned. The tools so far developed have been validated and used to calibrate some more approximate methods, and applied to investigate the importance of relativistic effects in the bonding of hydrogen to platinum.

Dyall, Kenneth G.↗
NASA NTRS1995

Rate constants and temperature dependences for the reactions of hydroxyl radical with several halogenated methanes, ethanes, and propanes by relative rate measurements

Rate constants of 15 OH reactions with halogen-substituted alkanes, C1 to C3, were studied using a relative rate technique in the temperature range 283-403 K. Compounds studied were CHF2Cl (22), CHF2Br (22B), CH3F (41), CH2F2 (32), CHF3 (23), CHClFCCl2F (122a), CHCl2CF3 (123), CHClFCF3 (124), CH3CF3 (143a), CH3CH2F (161), CF3CHFCF3 (227ea), CF3CH2CF3 (236fa), CF3CHFCHF2 (236ea), and CHF2CF2CH2F (245ca). Using CH4, CH3CCl3, CF3CF2H, and C2H6 as primary reference standards (JPL 92-20 rate constants), absolute rate constants are derived. Results are in good agreement with previous experimental results for six of the compounds studied, including CHF2Cl, CHF2Br, CH2F2, CH3CF3, CHFClCFCl2, and CF3CHFCF3. For the remainder the relative rate constants are lower than those derived from experiments in which OH loss was used to measure the reaction rate. Comparisons of the derived Arrhenius A factors with previous literature transition-state calculations show order of magnitude agreement in most cases. However, the experimental A factors show a much closer proportionality to the number of H atoms in the molecule than is evident from the transition state calculations. For most of the compounds studied, an A factor of (8 +/- 3)E-13 cm(exp 3)/(molecule s) per C-H bond is observed. A new measurement of the ratio k(CH3CCl3)/k(CH4) is reported that is in good agreement with previous data.

Hsu, K.-J.↗
NASA NTRS1996

NEQAIR96,Nonequilibrium and Equilibrium Radiative Transport and Spectra Program: User's Manual

This document is the User's Manual for a new version of the NEQAIR computer program, NEQAIR96. The program is a line-by-line and a line-of-sight code. It calculates the emission and absorption spectra for atomic and diatomic molecules and the transport of radiation through a nonuniform gas mixture to a surface. The program has been rewritten to make it easy to use, run faster, and include many run-time options that tailor a calculation to the user's requirements. The accuracy and capability have also been improved by including the rotational Hamiltonian matrix formalism for calculating rotational energy levels and Hoenl-London factors for dipole and spin-allowed singlet, doublet, triplet, and quartet transitions. Three sample cases are also included to help the user become familiar with the steps taken to produce a spectrum. A new user interface is included that uses check location, to select run-time options and to enter selected run data, making NEQAIR96 easier to use than the older versions of the code. The ease of its use and the speed of its algorithms make NEQAIR96 a valuable educational code as well as a practical spectroscopic prediction and diagnostic code.

Whiting, Ellis E.↗
NASA NTRS1997

Graphic Three-Axes Presentation of Residual Gas Analyzer Data

Residual gas analyzers (RGA) are commonly used to measure the composition of residual gases in thermal-vacuum test chambers. Measurements from RGA's are often used to identify and quantify outgassing contaminants from a test article during thermal-vacuum testing. RGA data is typically displayed as snapshots in time, showing instantaneous concentrations of ions from ionized residual gas molecules at different atomic masses. This ion concentration information can be interpreted to be representative of the composition of the residual gas in the chamber at the instant of analysis. Typically, test personnel are most interested in tracking the time history of changes in the composition of chamber residual gas to determine the relative cleanliness and the clean-up rate of the test article under vacuum. However, displays of instantaneous RGA data cannot provide test personnel with the preferred time history information. In order to gain an understanding of gas composition trends, a series of plots of individual data snapshots must be analyzed. This analysis is cumbersome and still does not provide a very satisfactory view of residual gas composition trends. A method was devised by the authors to present RCA data in a three-axis format, plotting Atomic Mass Unit (AMU), the Ionization Signal Response (ISR) as amps/torr as a function of AMU, and Time, to provide a clear graphic visualization of trends of changes in ISR with respect to time and AMU (representative of residual gas composition). This graphic visualization method provides a valuable analytical tool to interpret test article outgassing rates during thermal vacuum tests. Raw RGA data was extracted from a series of delimited ASCII files and then converted to a data array in a spreadsheet. Consequently, using the 3-D plotting functionality provided by the spreadsheet program, 3-D plots were produced. After devising the data format conversion process, the authors began developing a program to provide real-time 3-D plotting of RGA data. The intent of this program is to automate the RGA data acquisition process and to generate up-to-the-minute time history 3-D displays of stored RGA data (development of this program was not complete at the time of this writing). This paper provides a brief description of the data format conversion process and presents results from a recent test to illustrate the usefulness of this 3-D RGA data plotting technique.

Johnson, Kenneth R.↗
NASA NTRS2003

Diagnostics of Carbon Nanotube Formation in a Laser Produced Plume: An Investigation of the Metal Catalyst by Laser Ablation Atomic Fluorescence Spectroscopy

Carbon nanotubes, elongated molecular tubes with diameters of nanometers and lengths in microns, hold great promise for material science. Hopes for super strong light-weight material to be used in spacecraft design is the driving force behind nanotube work at JSC. The molecular nature of these materials requires the appropriate tools for investigation of their structure, properties, and formation. The mechanism of nanotube formation is of particular interest because it may hold keys to controlling the formation of different types of nanotubes and allow them to be produced in much greater quantities at less cost than is currently available. This summer's work involved the interpretation of data taken last summer and analyzed over the academic year. The work involved diagnostic studies of carbon nanotube formation processes occurring in a laser-produced plume. Laser ablation of metal doped graphite to produce a plasma plume in which carbon nanotubes self assemble is one method of making carbon nanotube. The laser ablation method is amenable to applying the techniques of laser spectroscopy, a powerful tool for probing the energies and dynamics of atomic and molecular species. The experimental work performed last summer involved probing one of the metal catalysts, nickel, by laser induced fluorescence. The nickel atom was studied as a function of oven temperature, probe laser wavelength, time after ablation, and position in the laser produced plume. This data along with previously obtained data on carbon was analyzed over the academic year. Interpretations of the data were developed this summer along with discussions of future work. The temperature of the oven in which the target is ablated greatly influences the amount of material ablated and the propagation of the plume. The ablation conditions and the time scale of atomic and molecular lifetimes suggest that initial ablation of the metal doped carbon target results in atomic and small molecular species. The metal atoms survive for several milliseconds while the gaseous carbon atoms and small molecules nucleate more rapidly. Additional experiments and the development of in situ methods for carbon nanotube detection would allow these results to be interpreted from the perspective of carbon nanotube formation.

deBoer, Gary↗
NASA NTRS1996

Graphic Three-Axes Presentation of Residual Gas Analyser Data

Residual gas analyzers (RGA) are commonly used to measure the composition of residual gases in thermal-vacuum test chambers. Measurements from RGAs are often used to identify and quantify outgassing contaminants from a test article during thermal-vacuum testing. RGA data is typically displayed as snapshots in time, showing instantaneous concentrations of ions from ionized residual gas molecules at different atomic masses. A method was devised by the authors to present RGA data in a three-axis format, plotting atomic mass unit (AMU), ion concentration as a function of AMU, and time, to provide a clear graphic visualization ot trends in gas concentration changes and to initiate a valuable analytical tool to interpret test article outgassing rates during thermal-vacuum testing.

data analysis↗