SKM 2023 – scientific programme
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CPP: Fachverband Chemische Physik und Polymerphysik
CPP 2: Modeling and Simulation of Soft Matter I
CPP 2.4: Talk
Monday, March 27, 2023, 10:30–10:45, MER 02
findR: An automatized workflow from molecular dynamic simulation to quantum chemical methods for reaction discovery — •Gunnar Schmitz1, Özlem Yönder2, Vanessa Angenent3, Christof Hättig2, and Rochus Schmid3 — 1Ruhr-Universität Bochum, Lehrstuhl für Theoretische Chemie II, Bochum, Germany, 44801 Bochum — 2Ruhr-Universität Bochum, Lehrstuhl für Theoretische Chemie I, Bochum, Germany, 44801 Bochum — 3Ruhr-Universität Bochum, Lehrstuhl für Anorganische Chemie II, Bochum, Germany, 44801 Bochum
Computer-guided reaction discovery is still an open issue, which will be vital for applications in science and industry. For this purpose, we present an automatized workflow that, starting from molecular dynamics simulations (MD), identifies reaction events based on graph theory, filters them, and prepares them for accurate quantum chemical calculations using e.g. Density Functional Theory (DFT) or Coupled Cluster methods. The capabilities of the automatized workflow are demonstrated by the example of simulations for the combustion of polycyclic aromatic hydrocarbons. A limiting factor of the reaction sampling by means of MD simulations is the required simulation time to observe reactions. In order to enhance this process, we compare different acceleration techniques like metadynamics and a nano reactor setup, in which a spherical confinement is combined with periodically applied forces directed to the simulation box center. We demonstrate that our workflow can be used to identify reactions without prior chemical knowledge and can give new insights into the combustion process.