14 July 1997 Rate constant of the ion recombination in large ionic ensembles: a computer simulation study
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Proceedings Volume 3178, Solid State Crystals: Growth and Characterization; (1997); doi: 10.1117/12.280716
Event: XII Conference on Solid State Crystals: Materials Science and Applications, 1996, Zakopane, Poland
Abstract
The rate constant of the diffusion-controlled recombination of ions in large ensembles of nonseparable ion pairs was calculated by means of computer simulation. The computer codes have been constructed to simulate diffusion-type transport and recombination of ions in model supersaturated solutions with different concentrations of ionic solutes and different dielectric constants of the solution. The simulations yielded the rate constant of the ion recombination as a function of the ion concentration. The calculated rates are compared with the theoretical Debye-Smoluchowski-type rate constant kDS derived for isolated ion pairs and the Smoluchowski rate constant ks for neutral reactants. It appears that the rate constant does not decrease with the increase of concentration, even in the range of 1 M solutions. The rate constants, for wide range of the dielectric permittivity, are slightly higher than the kDS rate constant. A similar result has been obtained when the Jaffe model of the ion recombination in columns of ionization produced by a high energy particle was analyzed. The Jaffe kinetics agrees very well with the kinetics of recombination produced by the simulation codes only if the Jaffe rate kJ of ion recombination in multi-ion pair column, which is the free parameter of the Jaffe model, approaches the Debye- Smoluchowski rate constant kDS.
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Krystyna Wolf, Jan Karniewicz, Witold M. Bartczak, Andries Hummel, "Rate constant of the ion recombination in large ionic ensembles: a computer simulation study", Proc. SPIE 3178, Solid State Crystals: Growth and Characterization, (14 July 1997); doi: 10.1117/12.280716; https://doi.org/10.1117/12.280716
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KEYWORDS
Ions

Computer simulations

Dielectrics

Particles

Ionization

Diffusion

Molecules

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