Mesoscopic multiparticle collision dynamics of reaction-diffusion fronts

Publication Type:

Journal Article

Authors:

Source:

Journal of Physical Chemistry B, Volume 109, Number 45, p.21300-21304 (2005)

URL:

https://www.scopus.com/inward/record.uri?eid=2-s2.0-28144442450&doi=10.1021%2fjp052701u&partnerID=40&md5=4fa7d714f989bee961139f561ac05e6c

Keywords:

Chemical reactions, Complex reactive systems, Differential equations, Diffusion, Fluid dynamics, Mathematical models, Mean field equations, Molecular dynamics, Multiparticle collision model, Reaction-diffusion dynamics

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. © 2005 American Chemical Society.

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