Mesoscopic multiparticle collision dynamics of reaction-diffusion fronts

J Phys Chem B. 2005 Nov 17;109(45):21300-4. doi: 10.1021/jp052701u.

Abstract

A mesoscopic multiparticle collision model for fluid dynamics is generalized to incorporate the chemical reactions among species that may diffuse at different rates. This generalization provides a means to simulate reaction-diffusion dynamics of complex reactive systems. The method is illustrated by a study of cubic autocatalytic fronts. The mesoscopic scheme is able to reproduce the results of reaction-diffusion descriptions under conditions where the mean field equations are valid. The model is also able to incorporate the effects of molecular fluctuations on the reactive dynamics.