Automated Reaction Kinetics of Gas-Phase Organic Species over Multiwell Potential Energy Surfaces
Judit Zádor, Carles Martí, Ruben Van de Vijver, Sommer Johansen, Yoona Yang, Hope A. Michelsen, Habib N. Najm
Abstract
Automation of rate-coefficient calculations for gas-phase organic species became possible in recent years and has transformed how we explore these complicated systems computationally. Kinetics workflow tools bring rigor and speed and eliminate a large fraction of manual labor and related error sources. In this paper we give an overview of this quickly evolving field and illustrate, through five detailed examples, the capabilities of our own automated tool, KinBot. We bring examples from combustion and atmospheric chemistry of C-, H-, O-, and N-atom-containing species that are relevant to molecular weight growth and autoxidation processes. The examples shed light on the capabilities of automation and also highlight particular challenges associated with the various chemical systems that need to be addressed in future work.