Molecular-dynamics simulations and master-equation description of a chemical wave front: Effects of density and size of reaction zone on propagation speed

We compare the master-equation description and molecular-dynamics simulations of a chemical wave front. We find that the front propagation speed depends on the number of particles in the reaction zone. For the master equation the dependence follows the well-known logarithmic prediction obtained when introducing a cutoff into the macroscopic reaction-diffusion equation. The molecular-dynamics simulations reveal that the logarithmic law is compromised for dense fluids. (c) 2006 American Institute of Physics.