ON MICROSCOPIC SIMULATIONS OF SYSTEMS WITH MODEL CHEMICAL-REACTIONS

Large scale computer simulations of model chemical systems play the ro le of idealized experiments in which theories may be tested. Tn this p aper we present two applications of microscopic simulations based on t he reactive hard sphere model. We investigate the influence of interna l fluctuations on an oscillating chemical system and observe how they modify the phase portrait of it. Another application, we consider, is concerned with the propagation of a chemical wave front associated wit h a thermally activated reaction. It is shown that the nonequilibrium effects increase the front velocity if compared with the velocity of t he front generated by an nonactivated process characterized by the sam e rate constant.