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CPP: Fachverband Chemische Physik und Polymerphysik

CPP 16: Modeling and Simulation of Soft Matter II

CPP 16.12: Talk

Tuesday, March 19, 2024, 12:45–13:00, H 0106

Impact of Electrolyte Composition on Reorganization Energies — •Souvik Mitra, Diddo Diddens, and Andreas Heuer — Institut für physikalische Chemie, Universität Münster, Corrensstraße 28/30, 48149 Münster

Reorganization energy plays a pivotal role in Marcus theory, which elucidates the mechanism of electron transfer reactions between redox-active organic molecules such as (2,2,6,6-tetramethylpiperidin-1-yl)oxyl (TEMPO) in different solvents. This theoretical work[1] reveals that the presence of salt enhances the rate of homogeneous charge transfer reactions by amplifying the reorganization energy. Our study reveals a connection between reorganization energy and local solvaion environment surrounding the redox molecule.

This research also underscores the importance of quantum phenomena, including charge delocalization, that contribute to extra stability after redox reactions, a feature not present in conventional classical force fields. As a result, we propose adopting machine learning techniques as a means to reduce reliance on demanding quantum mechanical computations and to accurately estimate reorganization energy in intricate systems.

[1] DOI: 10.26434/chemrxiv-2023-5z186-v2

Keywords: Reorganization Energy; Molecular Dynamics; Machine Learning