Extracting Kinetic Data from Reactive Molecular Dynamic Simulations

Reactive molecular dynamics (RMD) is a branch of molecular dynamics in which chemical reactions can be simulated. This is made possible by a special group of force fields (e.g. ReaxFF) which allow for dynamic bond orders to be calculated as a function of bond distance. RMD simulations are particularly useful in situations where experiment would be too difficult or expensive to justify without some indication of success. They can also serve to help elucidate reaction mechanisms for reactions in which the chemistry is not well defined. Due to the nature of RMD simulations, it is simple to determine the presence of any reaction events and the times at which they occur. Consequently, RMD is a useful tool which is particularly suited to obtaining kinetic and thermodynamic data for chemical reactions. Additionally, the large amount of continuously updating parameter sets makes it very versatile and can be applied to a variety of gaseous and aqueous reactions. While RMD is not a stochastic method, outcomes are sensitive to the starting topology. Thus, various methodologies exist for compiling data sets to average the results.