Chemical reactions and phase separations in condensed fluids simulated by molecular dynamics Original Research Article

Molecular Dynamics (MD) simulations of chemical reactions in condensed fluids are performed by solving the classical mechanical equations of motion in connection with simple transition state activated chemical reactions. This model differs from stochastic models for particle reactions in that MD includes hydrodynamic modes which enter into diffusion limited chemical reactions and domain growth at phase separations. The MD model has been used to simulate different systems with diffusion limited chemical reactions and in systems with phase separations.