Propagation of a planar flame front studied by molecular dynamics

Abstract

In this paper we study the propagation of a planar traveling wave in a nonisothermal autocatalytic reaction diffusion system. This is done by performing a series of molecular dynamics simulations for different densities and heat of reactions. In the special case where the reaction is isothermal, it is shown that the molecular dynamics simulation qualitatively resembles the approximative macroscopic description that is based on the reaction diffusion equation. Simulations for different densities and heat releases further show that the speed of propagation is not simply the minimum speed of the corresponding macroscopic equation and that the speed is always constant even though the Lewis number is greater than unity.