Discovering chemical reaction pathways using accelerated molecular dynamics simulations and network analysis tools – Application to oxidation induced decomposition of ethylene carbonate

Abstract

We present an automated method to clarify reaction pathways for complex reactive systems. The method uses accelerated molecular dynamics to find rare events and network graph analysis tools to map dynamic changes of species onto reaction networks. By the combined method, dominant pathways for complex reactions can be clarified without relying on experimental data and human intuition. To show the power of the method, it is applied to oxidation-induced decompositions of ethylene carbonates. A new energetically favorable decomposition pathway is obtained by the present scheme.