Stamatakis, M; Vlachos, DG; (2011) Equivalence of on-lattice stochastic chemical kinetics with the well-mixed chemical master equation in the limit of fast diffusion. Computers and Chemical Engineering , 35 (12) 2602 - 2610. 10.1016/j.compchemeng.2011.05.008.

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Abstract

Well-mixed and lattice-based descriptions of stochastic chemical kinetics have been extensively used in the literature. Realizations of the corresponding stochastic processes are obtained by the Gillespie stochastic simulation algorithm and lattice kinetic Monte Carlo algorithms, respectively. However, the two frameworks have remained disconnected. We show the equivalence of these frameworks whereby the stochastic lattice kinetics reduces to effective well-mixed kinetics in the limit of fast diffusion. In the latter, the lattice structure appears implicitly, as the lumped rate of bimolecular reactions depends on the number of neighbors of a site on the lattice. Moreover, we propose a mapping between the stochastic propensities and the deterministic rates of the well-mixed vessel and lattice dynamics that illustrates the hierarchy of models and the key parameters that enable model reduction. © 2011 Elsevier Ltd.

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