Cellular automata models of kinetically and thermodynamically controlled reactions

Abstract

Cellular automata simulations of the competition between kinetically controlled and thermodynamically controlled products of a reaction are described. The simulations are based on a stochastic first-order cellular automata model described previously [20] and demonstrate an alternative to the traditional approach to such problems that relies on solution of a set of coupled differential rate equations. Unlike the traditional approach, the cellular automata models are applicable to finite numbers of elements and yield statistical information on the fluctuations to be expected in such finite cases. The usual deterministic solutions appear as limiting cases involving either very large numbers of reacting ingredients or a large number of trials for smaller sets of ingredients. © 2000 John Wiley & Sons, Inc. Int J Chem Kinet 32: 529–534, 2000