We present an automated method to clarify reaction pathways for complex reactive systems. The method allows for the automatic identification of molecular species in trajectories of <i>ab initio</i> accelerated molecular dynamics, which enables simulations of rare events in realistic simulation time. Dynamic changes in molecular species are mapped onto reaction networks by network graph analysis tools so that dominant pathways are clearly visible. In this manner, reaction mechanisms of complex reactions can be clarified without experimental data or human intuition. To demonstrate the power of this method, it is applied to oxidation-induced decomposition reactions of the electrolyte solvent ethylene carbonate. In addition to the pathways reported in past studies, a new energetically favorable decomposition pathway assisted by solvent molecules is detected by the present scheme, which confirms that this method is useful to clarify complex reaction pathways that are difficult to predict <i>a priori</i>.

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

ACS Spring Meeting 2021

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