SKM 2023 – scientific programme

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DY: Fachverband Dynamik und Statistische Physik

DY 46: Poster: Machine Learning and Data Analytics

DY 46.8: Poster

Thursday, March 30, 2023, 13:00–16:00, P1

Metadynamics Simulations of Chemical Reactions in Solution — •Azad Kirsan, Sagarmoy Mandal, and Bernd Meyer — Interdisciplinary Center for Molecular Materials and Computer Chemistry Center, FAU Erlangen-Nürnberg, Germany

For four important chemical reactions we have benchmarked two different method for reconstructing the free energy surface (FES) and for estimating the free energy barrier from ab initio molecular dynamics (AIMD) simulations: standard metadynamics (MTD) and the recently introduced well-sliced metadynamics (WS-MTD) approach [1], which is a combination of umbrella sampling and MTD. The chosen reactions are a Diels-Alder reaction, an aromatic decarboxylation, an aromatic Claisen rearrangement, and the base-catalyzed hydrolysis of formamide. This selection includes a cycloaddition, an elimination, an intermolecular rearrangement, and an OH⁻ addition, thus covering a wide range of different reaction types and mechanisms. By utilizing our recently improved version of the CPMD code [2] it was possible to obtain many ns long trajectories of the reactions in the gas phase as well as in an explicitly included solvent.

[1] S. Awasthi, V. Kapil, N. Nair, J. Comput. Chem. 37 (2016) 1413
[2] T. Klöffel, G. Mathias, B. Meyer, Comput. Phys. Commun. 260 (2021) 107745