Microscopic simulation of a wave front: Chemically induced perturbation of particle velocity distribution

摘要

Using a Monte Carlo simulation to generate a reaction-diffusion wave front, we find that its mean propagation speed and profile width are smaller than their macroscopic predictions. These discrepancies are related to departures from equilibrium particle velocity distribution for fast reactions. To improve the prediction of macroscopic front properties, are deduce from Boltzmann equation the corrections to the macroscopic equation governing the evolution of chemical species concentrations. [References: 20]