Microscopic simulation of a wave front: Chemically induced perturbation of particle velocity distribution
Université Pierre et Marie Curie, Laboratoire de Physique Théorique des Liquides
CNRS URA 765, 4, place Jussieu, 75252 Paris Cedex 05, France
2 Institute of Physical Chemistry, Polish Academy of Sciences, Kasprzaka 44/52, 01-224 Warsaw, Poland Warsaw Agricultural University, Rakowiecka 28, 02-528 Warsaw, Poland
Accepted: 5 January 1998
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, we deduce from Boltzmann equation the corrections to the macroscopic equation governing the evolution of chemical species concentrations.
PACS: 82.20.-w – Chemical kinetics / 05.70.Ln – Nonequilibrium thermodynamics, irreversible processes / 47.70.Fw – Chemically reactive flows
© EDP Sciences, 1998