Molecular dynamics approach to the reaction rate of composite particles

Abstract

We present an approach for the determination of the reaction rate of composite particles. We demonstrated that the reaction rate of composite particles may be obtained from the reaction rates of its constituent particles. That is, that the composite particle reaction rate is a function of reaction rates of each individual particles. The use of virtual modelling allowed us to investigate the different configurations of the particles and determine its properties. In this study, a molecular dynamics method was utilized to simulate the behavior of 10 particles moving in a one-dimensional ring. This is done by assuming the particles to be hard spheres interacting via the Lennard-Jones potential. Equilibrium is achieved by reducing the kinetic energy of the particles during a particle-particle collision. A pair is considered to have bonded when their separation distance corresponds to a certain fraction of the minimum potential energy. The model shows that as we increase the fractional energy loss between collisions, the time to equilibrium decreases exponentially.