Master equation for a chemical wave front with perturbation of local equilibrium

P. Dziekan, A. Lemarchand, B. Nowakowski

Publication type:
Scientific publication reviewed (Science Citation Index)

Journal of Chemical Physics

135, 2011, 10.1063/1.3626520

In order to develop a stochastic description of gaseous reaction-diffusion systems, which includes a reaction-induced departure from local equilibrium, we derive a modified expression of the master equation from analytical calculations based on the Boltzmann equation. We apply the method to a chemical wave front of Fisher-Kolmogorov-Petrovsky-Piskunov type, whose propagation speed is known to be sensitive to small perturbations. The results of the modified master equation are compared successfully with microscopic simulations of the particle dynamics using the direct simulation Monte Carlo method. The modified master equation constitutes an efficient tool at the mesoscopic scale, which incorporates the nonequilibrium effect without need of determining the particle velocity distribution function.