Investigating the rate(kinetics) for an asymmetric potential barrier using molecular dynamics.

Abstract

According to the transition state theory, the rate of forward and backward reaction should be the same as long as the potential energy, ∆G of both the reactant and product is the same. However, Kramer’s theory takes into account the curvature of the energy profile. Our experiment tests whether the rates would still be the same if we simulated a particle on an asymmetric potential energy barrier using molecular dynamics simulations.