Structure and Dynamics Group

We propose a model for the determination of the rate of a chemical reaction using molecular dynamics. This is done by approximating the molecules to be hard spheres interacting via the Lennard-Jones potential. A collision occurs in the event that the particle separation falls within a predetermined collision range. Equilibrium is achieved by reducing the kinetic energy by an amount proportional to the square of the velocity, -Av^2, during particle-particle collision. The model shows that as A increases, the time to equilbrium, T, decreases exponentially. On the other hand, it also shows that for increasing particle radius R, T increases linearly.