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Results for “SELF-IONIZATION”

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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8 records
All sourcesNASA NTRSDOE OSTI
DOE OSTI2023

Probing the self-ionization of liquid water with ab initio deep potential molecular dynamics

The chemical equilibrium between self-ionized and molecular water dictates the acid–base chemistry in aqueous solutions, yet understanding the microscopic mechanisms of water self-ionization remains experimentally and computationally challenging. Herein, Density Functional Theory (DFT)–based deep neural network (DNN) potentials are combined with enhanced sampling techniques and a global acid–base collective variable to perform extensive atomistic simulations of water self-ionization for model systems of increasing size. The explicit inclusion of long-range electrostatic interactions in the DNN potential is found to be crucial to accurately reproduce the DFT free energy profile of solvated water ion pairs in small (64 and 128 H 2 O) cells. The reversible work to separate the hydroxide and hydronium to a distance S is found to converge for simulation cells containing more than 500 H 2 O, and a distance of ∼ 8 Å is the threshold beyond which the work to further separate the two ions becomes approximately zero. The slow convergence of the potential of mean force with system size is related to a restructuring of water and an increase of the local order around the water ions. Calculation of the dissociation equilibrium constant illustrates the key role of long-range electrostatics and entropic effects in the water autoionization process.

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗
NASA NTRS1993

The absorption and emission spectrum of radiative cooling galactic fountain gas

We have calculated the time-dependent, nonequilibrium thermal and ionization history of gas cooling radiatively from 10(exp 6) K in a one-dimensional, planar, steady-state flow model of the galactic fountain, including the effects of radiative transfer. Our previous optically thin calculations explored the effects of photoionization on such a flow and demonstrated that self-ionization was sufficient to cause the flow to match the observed galactic halo column densities of C 4, Si 4, and N 5 and UV emission from C 4 and O 3 in the constant density (isochoric) limit, which corresponded to cooling regions homogeneous on scales D less than or approximately equal to 1 kpc. Our new calculations which take full account of radiative transfer confirm the importance of self-ionization in enabling such a flow to match the data but allow a much larger range for cooling region sizes, i.e. D(sub 0) greater than or approximately equal to 15 pc. For an initial flow velocity v(sub 0) approximately equal to 100 km/s, comparable to the sound speed of a 10(exp 6) K gas, the initial density is found to be n(sub h,0) is approximately 2 x 10(exp -2) cm(exp -3), in reasonable agreement with other observation estimates, and D(sub 0) is approximately equal to 40 pc. We also compare predicted H(alpha) fluxes, UV line emission, and broadband x-ray fluxes with observed values. One dimensional numerical hydrodynamical calculations including the effects of radiative cooling are also presented.

Benjamin, Robert A.↗
NASA NTRS1990

The collective gyration of a heavy ion cloud in a magnetized plasma

In both the ionospheric barium injection experiments CRIT 1 and CRIT 2, a long duration oscillation was seen with a frequency close to the gyro frequency of barium and a time duration of about one second. A model for the phenomena which was proposed for the CRIT 1 experiment is compared to the results from CRIT 2 which made a much more complete set of measurements. The model follows the motion of a low Beta ion cloud through a larger ambient plasma. The internal field of the model is close to antiparallel to the injection direction v sub i but slightly tilted towards the self polarization direction E sub p = -V sub i by B. As the ions move across the magnetic field, the space charge is continuously neutralized by magnetic field aligned electron currents from the ambient ionosphere, drawn by the divergence in the perpendicular electric field. These currents give a perturbation of the magnetic field related to the electric field perturbation by Delta E/Delta B approximately equal to V sub A. The model predictions agree quite well with the observed vector directions, field strengths, and decay times of the electric and magnetic fields in CRIT 2. The possibility to extend the model to the active region, where the ions are produces in this type of self-ionizing injection experiments, is discussed.

Brenning, N.↗
NASA NTRS1992

The collective gyration of a heavy ion cloud in a magnetized plasma

Results are reported from the ionospheric barium injection experiments CRIT I and CRIT II, during both of which a long-duration oscillation was observed with a frequency close to the gyrofrequency of barium and a time duration of about 1 sec. A model for the phenomenon which was proposed for CRIT I is compared to the results from CRIT II, which made a much more complete set of measurements. The model follows the motion of a low-beta ion cloud through a larger ambient plasma. As the ions move across the magnetic field, the space charge is continuously neutralized by magnetic-field aligned electron currents from the ambient ionosphere, drawn by the divergence in the perpendicular electric field. These currents yield a perturbation of the magnetic field related to the electric perturbation by Delta-E/Delta-B is approximately equal to V sub A. The possibility of extending the model to the active region, where the ions are produced in this type of self-ionizing injection experiments, is discussed.

Brenning, N.↗
NASA NTRS1992

Observations of highly ionized gas in the Galactic halo

A sample of high-quality sight lines is studied by means of IUE spectra to study the formation of Si IV, C IV, and N V in the Galaxy and constrain the mechanisms of halo gas formation. High-dispersion IUE spectra are taken for 12 objects to give combined spectra for studying the halo gas along the sight lines. N V absorption is reported in 10 of the sightlines suggesting that hot collisionally ionized gas dominates the Galactic halo. Analyses are conducted to derive the Doppler-spread parameters of the Si IV, C IV, and N V components that are theorized to dominate the collisionally ionized gas. The observed column-density ratios of the high ions are given and shown to be generally constant throughout the Galaxy with no variation according to the distance of the absorbing gas from the Galactic plane. Existing photoionization and collisional models cannot simultaneously predict the column densities and ratios of Si IV, C IV, and N V. It is concluded that the implementation of self-ionization and other mechanisms could make the models more effective.

Sembach, Kenneth R.↗