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At least 127 records · Page 7

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DOE OSTI2020

Relaxation of the degenerate one-dimensional Fermi gas

In this work, we study how a system of one-dimensional spin-1/2 fermions at temperatures well below the Fermi energy approaches thermal equilibrium. The interactions between fermions are assumed to be weak and are accounted for within the perturbation theory. In the absence of an external magnetic field, spin degeneracy strongly affects relaxation of the Fermi gas. For sufficiently short-range interactions, the rate of relaxation scales linearly with temperature. Focusing on the case of the system near equilibrium, we linearize the collision integral and find the exact solution of the resulting relaxation problem. Furthermore, we discuss the application of our results to the evaluation of the transport coefficients of the one-dimensional Fermi gas.

75 CONDENSED MATTER PHYSICS, SUPERCONDUCTIVITY AND↗

NASA NTRS1985

Calculations of atomic processes in Fe XVII

A synoptic study has been made of the neon-like ion Fe XVII in order to improve knowledge of its line production in high-temperature, low-density plasmas. The following were computed: (1) distorted wave, electron collision strengths from the ground level to all 88 levels with one n = 3 - or n = 4 electron; (2) a complete cascade matrix; (3) the contribution of resonances to the n = 3 level population rates; and (4) the resulting X-ray and EUV line emission coefficients as functions of temperature between T = 10 to the 5.6 and T = 10 to the 8.4 K. Results are presented for typical population rates, line emission coefficients fitted with a useful formula for spectrum calculations, and the dielectronic recombination rate.

Smith, B. W.↗

DOE OSTI2024

Association Kinetics for Perfluorinated n -Alkyl Radicals

Radical-radical reaction channels are important in the pyrolysis and oxidation chemistry of perfluoroalkyl substances (PFAS). In particular, unimolecular dissociation reactions within unbranched n-perfluoroalkyl chains, and their corresponding reverse barrierless association reactions, are expected to be significant contributors to the gas-phase thermal decomposition of families of species such as perfluorinated carboxylic acids and perfluorinated sulfonic acids. Unfortunately, experimental data for these reactions are scarce and uncertain. Furthermore, obtaining reliable theoretical predictions for such reactions is a laborious and computationally intensive task. Here, in this work, the chemical kinetics of the various association/decomposition reactions producing/decomposing the C 2 -C 4 series of unbranched n-perfluoroalkanes (C 2 F 6 , C 3 F 8 , and C 4 F 10 ) are examined using state-of-the-art ab initio transition-state-theory-based master-equation calculations. The variable-reaction-coordinate transition-state theory (VRC-TST) formalism is employed in computing the microcanonical and canonical rates for the association reactions. Reaction thermochemistry is obtained via composite quantum chemistry calculations and the laddering of error-canceling reaction schemes via a connectivity-based hierarchy approach employing ANL1/ANL0-style reference energies. Lennard-Jones collision model parameters for the considered systems were estimated by a direct dynamics approach, and collisional energy transfer parameters were obtained from analogies to systems of similar size and heavy-atom connectivity. A one-dimensional master equation approach was used to convert the microcanonical rate coefficients from the VRC-TST analysis into temperature- and pressure-dependent rate constants for the association reactions and the reverse dissociation reactions. The data are reported in standardized formats for usage in comprehensive chemical kinetic models for PFAS thermal destruction.

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗

NASA NTRS1976

Low-perigee aerodynamic heating during orbital flight of an atmosphere Explorer

An extensive, low-perigee orbital aerodynamic heating study was undertaken in support of the Atmosphere Explorer-C Temperature Alarm. State of the art of low-density, high-speed flows, some models of the earth's atmosphere, external flow-field definition, thermodynamic and transport properties of atmospheric gases, the accommodation coefficient orbital thermal environment, and correlation of theory and measurements are discussed. Aerodynamic heating rates are determined for eight selected orbits by means of a reduced, analytical model verified by both ground test and flight data. These heating rates are compared with classical free-molecule and first-order collision regime values.

Caruso, P. S., Jr.↗

NASA NTRS2014

Influence of Triply-Charged Ions and Ionization Cross-Sections in a Hybrid-PIC Model of a Hall Thruster Discharge

The sensitivity of xenon ionization rates to collision cross-sections is studied within the framework of a hybrid-PIC model of a Hall thruster discharge. A revised curve fit based on the Drawin form is proposed and is shown to better reproduce the measured crosssections at high electron energies, with differences in the integrated rate coefficients being on the order of 10% for electron temperatures between 20 eV and 30 eV. The revised fit is implemented into HPHall and the updated model is used to simulate NASA's HiVHAc EDU2 Hall thruster at discharge voltages of 300, 400, and 500 V. For all three operating points, the revised cross-sections result in an increase in the predicted thrust and anode efficiency, reducing the error relative to experimental performance measurements. Electron temperature and ionization reaction rates are shown to follow the trends expected based on the integrated rate coefficients. The effects of triply-charged xenon are also assessed. The predicted thruster performance is found to have little or no dependence on the presence of triply-charged ions. The fraction of ion current carried by triply-charged ions is found to be on the order of 1% and increases slightly with increasing discharge voltage. The reaction rates for the 0→III, I→III, and II→III ionization reactions are found to be of similar order of magnitude and are about one order of magnitude smaller than the rate of 0→II ionization in the discharge channel.

Hall Thrusters↗

NASA NTRS1983

Dielectronic recombination rates, ionization equilibrium, and radiative emission rates for Mn ions in low-density high-temperature plasmas

The analysis of optically-thin far-ultraviolet and X-ray emission lines of multiply-charged ions is one of the basic methods for determining the temperatures and densities of laboratory and astrophysical plasmas. In addition, the energy balance in these plasmas can be significantly influenced by the emission of radiation from relatively low concentrations of multiple-charged atomic ions. Because the populations of the excited levels are expected to depart substantially from their local thermodynamic equilibrium values a detailed treatment of the elementary collisional and radiative processes must be employed in order to predict the emission line intensities. In this investigation the authors present the results of calculations based on a corona equilibrium model in which a detailed evaluation is made of the dielectronic recombination rate coefficients. The ionization and autoionization following inner-shell electron excitation from each ground state are balanced by direct radiative and dielectronic recombination. The spectral line intensities emitted by the low-lying excited states, which are assumed to undergo spontaneous radiative decay in times that are short compared with the collision time, are evaluated in terms of the corona ionization equilibrium distributions of the ground states and their electron-impact excitation states.

Jacobs, V. L.↗

NASA NTRS1993

Atomic data for a five-configuration model of Fe XIV

Collision strengths calculated in the distorted wave approximation are presented for electron excitation of Fe XIV at incident energies of 10, 20 and 30 Rydbergs. Configurations 3s(2)3p, 3s3p(2), 3s(2)3d, 3p(3), and 3s3p3d are included, comprising 40 levels, and wave function mixing coefficients are tabulated. Radiative transition rates are given for the same model using the Superstructure program.

Bhatia, A. K.↗

NASA NTRS1972

Excitation of sodium D-line radiation in collisions of sodium atoms with internally excited H2, D2 and N2.

Excitation of D-line radiation in collisions of Na atoms with vibrationally excited N2, H2, and D2 was studied in two modulated crossed-beam experiments. In both experiments, the molecular excitation was provided by heating the molecular beam to temperatures which were assumed to give populations corresponding to the Boltzmann distribution. In the first experiment, a total rate coefficient was measured as a function of molecular beam temperature. The second experiment achieved partial separation of internal vs kinetic energy transfer effects by using a velocity-selected molecular beam. The data from both experiments were used to determine parameters for the dependence of the transfer cross section upon the kinetic energy for a given change in the vibrational quantum number. Results indicate that most of the Na excitation energy comes from internal vibrational energy, with the remainder coming from kinetic energy.

Krause, H. F.↗

NASA NTRS1987

Heterogeneous chemical reaction of chlorine nitrate and water on sulfuric-acid surfaces at room temperature

The use of H2SO4 as a catalyst for aerosol production of chlorine compounds in the chemistry of the antarctic stratosphere was investigated in laboratory trials. The experiments involved the gas surface collision rate of a molecule on a given surface during its residence time in a Knudsen cell in molecular flow conditions. Chlorine nitrate gas was made to flow through a chamber exposed to a container holding a 95.6 pct H2SO4 solution. Gas leaving the cell was scanned with a mass spectrometer. A sticking coefficient of 0.00032 was found for the chlorine nitrate, a value five times that previously reported.

Rossi, Michel J.↗

NASA NTRS2000

Rate Constant and RRKM Product Study for the Reaction Between CH3 and C2H3 at T = 298K

The total rate constant k1 has been determined at P = 1 Torr nominal pressure (He) and at T = 298 K for the vinyl-methyl cross-radical reaction CH3 + C2H3 yields products. The measurements were performed in a discharge flow system coupled with collision-free sampling to a mass spectrometer operated at low electron energies. Vinyl and methyl radicals were generated by the reactions of F with C2H4 and CH4, respectively. The kinetic studies were performed by monitoring the decay of C2H3 with methyl in excess, 6 < |CH3|(sub 0)/|C2H3|(sub 0) < 21. The overall rate coefficient was determined to be k1(298 K) = (1.02 +/- 0.53)x10(exp -10) cubic cm/molecule/s with the quoted uncertainty representing total errors. Numerical modeling was required to correct for secondary vinyl consumption by reactions such as C2H3 + H and C2H3 + C2H3. The present result for k1 at T = 298 K is compared to two previous studies at high pressure (100-300 Torr He) and to a very recent study at low pressure (0.9-3.7 Torr He). Comparison is also made with the rate constant for the similar reaction CH3 + C2H5 and with a value for k1 estimated by the geometric mean rule employing values for k(CH3 + CH3) and k(C2H3 + C2H3). Qualitative product studies at T = 298 K and 200 K indicated formation of C3H6, C2H2, and C2H5 as products of the combination-stabilization, disproportionation, and combination-decomposition channels, respectively, of the CH3 + C2H3 reaction. We also observed the secondary C4H8 product of the subsequent reaction of C3H5 with excess CH3; this observation provides convincing evidence for the combination-decomposition channel yielding C3H5 + H. RRKM calculations with helium as the deactivator support the present and very recent experimental observations that allylic C-H bond rupture is an important path in the combination reaction. The pressure and temperature dependencies of the branching fractions are also predicted.

Thorn, R. Peyton, Jr.↗

NASA NTRS1990

Inelastic collision processes in ozone and their relation to atmospheric pressure broadening

The research task employs infrared double-resonance to determine rotational energy transfer rates and pathways, in both the ground and vibrationally excited states of ozone. The resulting data base will then be employed to test inelastic scattering theories and to assess intermolecular potential models, both of which are necessary for the systematization and prediction of infrared pressure-broadening coefficients, which are in turn required by atmospheric ozone monitoring techniques based on infrared remote sensing. In addition, observation of excited-state absorption transitions will permit us to improve the determination of the 2 nu(sub 3), nu(sub 1) + nu(sub 2), and 2 nu(sub 1) rotational constants and to derive band strengths for hot-band transitions involving these levels.

Steinfeld, J. I.↗

NASA NTRS1993

Kinetics of the Reaction C2H + O2 from 193 to 350 K Using Laser Flash Kinetic Infrared Absorption Spectroscopy

Rate coefficients for the reaction C2H + O2 are measured from 193 to 350 K by using transient absorption spectroscopy with an infrared color center laser. Ethynyl radicals are produced by pulsed laser photolysis of C2H2 in a temperature variable flow cell and a tunable color center laser probes the transient removal Of C2H ((bar-X(sup 2))Sigma(+))(0,0,0)) in absorption. The rate coefficient has a slight negative temperature dependence over the range 193-350 K which can be expressed as k(O2) = (1.5 +/- 0.3) x 10(exp -11) exp((230 +/- 36)/T) Cu cm/(Molecule.s). The lack of a pressure dependence under our experimental conditions strongly suggests that the HCCOO* complex is short lived with respect to encountering a collision and rapidly dissociates to products without competition from collisional stabilization to HCCOO or collisionally induced dissociation to reactants.

Opansky, Brian J.↗

DOE OSTI2020

Effect of inorganic-to-organic mass ratio on the heterogeneous OH reaction rates of erythritol: implications for atmospheric chemical stability of 2-methyltetrols

The 2-methyltetrols have been widely chosen as chemical tracers for isoprene-derived secondary organic aerosols. While they are often assumed to be relatively unreactive, a laboratory study reported that pure erythritol particles (an analog of 2-methyltetrols) can be heterogeneously oxidized by gas-phase OH radicals at a significant rate. This might question the efficacy of these compounds as tracers in aerosol source-apportionment studies. Additional uncertainty could arise as organic compounds and inorganic salts often coexist in atmospheric particles. To gain more insights into the chemical stability of 2-methyltetrols in atmospheric particles, this study investigates the heterogeneous OH oxidation of pure erythritol particles and particles containing erythritol and ammonium sulfate (AS) at different dry inorganic-to-organic mass ratios (IOR) in an aerosol flow tube reactor at a high relative humidity of 85 %. The same reaction products are formed upon heterogenous OH oxidation of erythritol and erythritol–AS particles, suggesting that the reaction pathways are not strongly affected by the presence and amount of AS. On the other hand, the effective OH uptake coefficient, $γ_{eff}$, is found to decrease by about a factor of ~20 from 0.45±0.025 to 0.02±0.001 when the relative abundance of AS increases and the IOR increases from 0.0 to 5.0. One likely explanation is the presence of dissolved ions slows down the reaction rates by decreasing the surface concentration of erythritol and reducing the frequency of collision between erythritol and gas-phase OH radicals at the particle surface. Hence, the heterogeneous OH reactivity of erythritol and likely 2-methyltetrols in atmospheric particles would be slower than previously thought when the salts are present. Given 2-methyltetrols often coexist with a significant amount of AS in many environments, where ambient IOR can vary from ~1.89 to ~250, our kinetic data would suggest that 2-methyltetrols in atmospheric particles are likely chemically stable against heterogeneous OH oxidation under humid conditions.

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗

NASA NTRS2024

Improved Chemistry and Attenuation Models for Communication Blackout Simulation During Mars 2020 Entry

As a blunt body enters a planetary atmosphere, a plasma forms in the hypersonic shock layer and attenuates radio communication causing signal blackout for some duration of the entry sequence. In our previous work,1 computational fluid dynamics (CFD) was applied to model the entry flow around the Mars 2020 spacecraft, including ionization and electron density throughout the flow field, and predict ultra-high frequency (UHF) radio wave attenuation due to electrons. In total, 17 chemical species and their spatial profiles are modelled around the Mars 2020 spacecraft at 11 different points in time during entry. Although the simulation predicted the onset of attenuation well, the timing of the end of the predicted blackout window significantly preceded the end time observed during the 2021 landing. The present work seeks to improve the attenuation model by accounting for the fact that electrons undergo collisions with heavier species in the flow, which is an effect that was neglected in previous analyses. It is determined that including electron collisions increases the overall magnitude of attenuation predicted especially towards the end of the measured attenuation period, improving qualitative agreement between predicted and measured attenuation to both spacecraft receiving the signal from Mars 2020. To explore the remaining uncertainty in signal attenuation predictions further, a sensitivity study is performed to investigate the impact of associative ionization and electron-impact ionization rate coefficients on the electron density predicted by CFD and on the resulting attenuation predictions. These coefficients are believed to contain up to order-of-magnitude uncertainty, and therefore may significantly affect the number density of electrons throughout the flow field. Variations in associative ionization coefficients demonstrate significant impact on the magnitude of attenuation due to variation in the electron density coming from associative ionization. However, the start and end times of the predicted signal attenuation period are only slightly impacted by said variation.

Eve Papajak↗

NASA NTRS2024

Improved Chemistry and Attenuation Models for Communication Blackout Simulation During Mars 2020 Entry

Eve Papajak↗

NASA NTRS1974

Measurements of ion-molecule reactions of He plus, H plus, HeH plus with H sub 2 and D sub 2

A drift tube mass spectrometer apparatus has been used to determine the rate coefficient, energy dependence and product ions of the reaction He(+) +H2. The total rate coefficient at 300 K is 1.1 plus or minus 0.1) 10 to minus 13th power cu cm/sec. The reaction proceeds principally by dissociative charge transfer to produce H(+), with the small remainder going by charge transfer to produce H2(+) and by atom rearrangement to produce HeH(+). The rate coefficient increases slowly with increasing ion mean energy, reaching a value of 2.8 x ten to the minus 13th power cu cm sec at 0.18 eV. The corresponding reaction with deuterium, He(+) + D2, exhibits a value (5 plus or minus 1) x 10 to the minus 14th cu cm/sec at 300K. The reaction rates for conversion of H(+) and HeH(+) to H3(+) on collisions with H2 molecules are found to agree well with results of previous investigations.

Johnsen, R.↗

NASA NTRS1972

Excitation of Na D-line radiation in collisions of sodium atoms with internally excited H2, D2, and N2

Excitation of D-line radiation in collisions of Na atoms with vibrationally excited N2, H2 and D2 was studied in two modulated crossed beam experiments. In both experiments, the vibrational excitation of the molecules was provided by heating the molecular beam source to temperatures in the range of 2000 to 3000 K, which was assumed to give populations according to the Boltzmann expression. In the first experiment, a total rate coefficient was measured as a function of molecular beam temperature, with absolute calibration of the photon detector being made using the black body radiation from the heated molecular beam source. Since heating affects both the internal energy and the collisional kinetic energy, the first experiment could not determine the relative contributions of internal energy transfer versus collisional excitation. The second experiment achieved partial separation of internal versus kinetic energy transfer effects by using a velocity-selected molecular beam. Using two simple models for the kinetic energy dependence of the transfer cross section for a given change in vibrational quantum number, the data from both experiments were used to determine parameters in the models.

Krause, H. F.↗

NASA NTRS1982

Conversion of para and ortho hydrogen in the Jovian planets

A mechanism is proposed which partially equilibrates the para and ortho rotational levels of molecular hydrogen in the atmospheres of Jupiter, Saturn, and Uranus. Catalytic reactions between the free-radical surface sites of aerosol particles and hydrogen modecules yield significant equilibration near 1 bar pressure, if the efficiency of conversion per collision is between 10 to the -8th and 10 to the -10th and the effective eddy mixing coefficient is 10,000 sq cm/sec. At lower pressures the ortho-para ratio retains the value at the top of the cloud layer, except for a very small effect from conversion in the thermosphere. The influence of conversion on the specific heat and adiabatic lapse rate is also investigated. The effect is found to be generally small, though is can rise to 10% inside the aerosol layer.

Massie, S. T.↗