Reactive multiparticle collision dynamics

Publication Type:

Journal Article

Authors:

Source:

Computer Physics Communications, Volume 179, Number 1-3, p.132-139 (2008)

URL:

https://www.scopus.com/inward/record.uri?eid=2-s2.0-44649107203&doi=10.1016%2fj.cpc.2008.01.027&partnerID=40&md5=61c0aa61de9c269c70ae2ebcd7fe5da1

Keywords:

Computer Simulation, Elementary particles, Full phase space, Markov processes, Mean field theory, Multiparticle collision dynamics, Reactive collisions

Abstract:

A mesoscopic dynamics method for the simulation of spatially distributed chemically reacting systems under equilibrium and nonequilibrium conditions is described. Non-reactive collisions are modeled by multiparticle collision dynamics that conserves mass, momentum and energy. Reactive collisions are described by birth-death stochastic processes. The dynamics is governed by a Markov chain in the full phase space of the system, which reduces to mass action rate laws in the mean field limit. Simulations on the Selkov model are carried out to illustrate the simulation method. © 2008 Elsevier B.V. All rights reserved.

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