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PubMed2005

Mesoscopic multiparticle collision dynamics of reaction-diffusion fronts.

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.

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PubMed2004

Mesoscopic model for diffusion-influenced reaction dynamics.

A hybrid mesoscopic multiparticle collision model is used to study diffusion-influenced reaction kinetics. The mesoscopic particle dynamics conserves mass, momentum, and energy so that hydrodynamic effects are fully taken into account. Reactive and nonreactive interactions with catalytic solute particles are described by full molecular dynamics. Results are presented for large-scale, three-dimensional simulations to study the influence of diffusion on the rate constants of the A + C <==> B + C reaction. In the limit of a dilute solution of catalytic C particles, the simulation results are compared with diffusion equation approaches for both the irreversible and reversible reaction cases. Simulation results for systems where the volume fraction phi of catalytic spheres is high are also presented, and collective interactions among reactions on catalytic spheres that introduce volume fraction dependence in the rate constants are studied.

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