Synchronous vs asynchronous diffusion–reaction processes involving geminate radical pairs

Kristopher G. Urie, John J. Kozak and E. Abad

Physica A: Statistical Mechanics and its Applications, 2010, vol. 389, issue 19, 4061-4070

Abstract: We report lattice Monte Carlo calculations to study the efficiency of diffusion-controlled reactive processes involving geminate radical pairs. Whereas our earlier study [J.J. Kozak, C. Nicolis, G. Nicolis, N.J. Turro, J. Phys. Chem. 105 (2001) 10949] focused on factors affecting the reaction efficiency when a pair of coreactants moved synchronously on a surface modeled as a d=2 dimensional square planar lattice subject to periodic boundary conditions, we document here differences in reaction efficiency when a pair of coreactants can move synchronously or asynchronously on surfaces which are topologically different but characterized by the same number N of sites. As before, the first surface is taken to be a d=2 square planar lattice; the second surface considered is a Cartesian shell, the bounded surface of a cube. When studied as a function of system size, we find that synchronous dynamics are more efficient than asynchronous dynamics in optimizing diffusion–reaction processes; and, reactions on planar, periodic surfaces are more efficient than on cubic shells. The relevance of these conclusions to experimental studies on two radiation-induced, radical decay reactions [the one cited above and A.J. Frank, M. Grätzel, J.J. Kozak, J. Am. Chem. Soc. 98 (1976) 3317] is noted and discussed.

Keywords: Lattice simulations; Mean walklength; Zeolite systems; Micelles; Dismutation reactions (search for similar items in EconPapers)
Date: 2010
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Persistent link: https://EconPapers.repec.org/RePEc:eee:phsmap:v:389:y:2010:i:19:p:4061-4070

DOI: 10.1016/j.physa.2010.06.009

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