Rate constant of the ion recombination in large ionic ensembles: a computer simulation study

Krystyna Wolf; Jan Karniewicz; Witold M. Bartczak; Andries Hummel

doi:10.1117/12.280716

14 July 1997 Rate constant of the ion recombination in large ionic ensembles: a computer simulation study

Krystyna Wolf, Jan Karniewicz, Witold M. Bartczak, Andries Hummel

Author Affiliations +

Proceedings Volume 3178, Solid State Crystals: Growth and Characterization; (1997) https://doi.org/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 k_DS derived for isolated ion pairs and the Smoluchowski rate constant k_s 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 k_DS 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 k_J of ion recombination in multi-ion pair column, which is the free parameter of the Jaffe model, approaches the Debye- Smoluchowski rate constant k_DS.

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Krystyna Wolf, Jan Karniewicz, Witold M. Bartczak, and 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); https://doi.org/10.1117/12.280716

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