MDVSC · Molecular Dynamics Simulations of Reactions under Vibrational Strong Coupling

Molecular Dynamics Simulations of Reactions under Vibrational Strong Coupling: Recent experiments have shown that vibrational strong coupling (VSC), a cavity quantum electrodynamics phenomenon, can alter chemical reactivity by changing kinetics, mechanisms, and product distributions. VSC arises from the formation of hybrid light–matter states when molecular vibrations couple to photonic cavity modes, enabling modification of molecular wavefunctions without external illumination. While this possibility of controlling reactivity has generated major excitement, no predictive theoretical framework exists. Despite growing experimental evidence, it remains unclear when and how VSC affects reactions, posing a key fundamental challenge and limiting potential applications.This project aims to address this gap through a systematic computational approach. I will develop a novel multiscale molecular dynamics (MD) methodology for atomistic simulations of chemical reactions under VSC, by introducing biasing potentials into a hybrid quantum mechanics / molecular mechanics (QM/MM) framework, and implement it into the widely used MD package GROMACS. The method will be validated against high-level quantum dynamics simulations and experimental spectra to establish accuracy and predictive power. It will then be applied to study proton transfer in water under cavity conditions, a prototypical and experimentally relevant process, providing new mechanistic insights into how VSC influences chemical dynamics.The outcomes will include an openly available simulation framework, validated protocols, and a new fundamental understanding of VSC effects on reactivity. Building on my prior expertise in biased sampling and large-scale MD simulations, and combining it with the host group’s strengths in cavity quantum electrodynamics, this project will not only establish the foundations for predictive modeling in polaritonic chemistry but also strengthen my career as a researcher.