Nonequilibrium effects in chemical wave fronts: microscopic simulations and analytical approach

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 de- partures from equilibrium particle velocity distribution for fast reactions. To improve the prediction of macroscopic front properties, we deduce from Boltzmann equation the corrections to the macroscopic equation governing The evolution of chemical species concentrations.