Cavity molecular dynamics simulations of liquid water under vibrational ultrastrong coupling

Abstract

Significance Strong coupling between a vibrational molecular peak and a cavity mode is known to lead to interesting spectroscopic features and even the modification of ground-state chemistry from small molecules to enzyme. Here, we develop a simulation tool for modeling such vibrational strong (and ultrastrong) coupling at the interface between optics, chemistry, and biology. With liquid water as an example, our simulation not only reveals an asymmetric Rabi splitting in the infrared spectrum, but also captures cavity modification of the dynamic properties of water.

Topics & Concepts