Oscillating chemical reactions and phase separation simulated by molecular dynamics

Molecular dynamics (MD) of stationary chemical kinetics is used to simulate oscillating chemical reactions in a system of N classical mechanical particles with Lotka–Volterra kinetics. The MD includes oscillations in a (closed) system with conserved energy and time reversible dynamics as well as oscillating chemical reactions in an open and driven non-equilibrium system, and with and without a competing phase separation of the different components in the reactions. The approach allows a detailed investigation of the kinetics and demonstrates on a molecular level, the phenomenon oscillating reactions for various chemical and reaction kinetics details. When phase separation takes place during the oscillations the kinetics is no longer simple diffusion driven.