OSCILLATING CHEMICAL-REACTIONS AND PHASE-SEPARATION SIMULATED BY MOLECULAR-DYNAMICS

Molecular dynamics (MD) of stationary chemical kinetics is used to sim ulate oscillating chemical reactions in a system of N classical mechan ical particles with Lotka-Volterra kinetics. The MD includes oscillati ons in a (closed) system with conserved energy and time reversible dyn amics as well as oscillating chemical reactions in an open and driven non-equilibrium system, and with and without a competing phase separat ion of the different components in the reactions. The approach allows a detailed investigation of the kinetics and demonstrates on a molecul ar level, the phenomenon oscillating reactions for various chemical an d reaction kinetics details. When phase separation takes place during the oscillations the kinetics is no longer simple diffusion driven. (C ) 1997 American Institute of Physics.