Cavity molecular dynamics simulations of liquid water under vibrational ultrastrong coupling

Proceedings of the National Academy of Sciences of the United States of America
Tao E LiAbraham Nitzan

Abstract

We simulate vibrational strong coupling (VSC) and vibrational ultrastrong coupling (V-USC) for liquid water with classical molecular dynamics simulations. When the cavity modes are resonantly coupled to the O-H stretch mode of liquid water, the infrared spectrum shows asymmetric Rabi splitting. The lower polariton (LP) may be suppressed or enhanced relative to the upper polariton (UP) depending on the frequency of the cavity mode. Moreover, although the static properties and the translational diffusion of water are not changed under VSC or V-USC, we do find the modification of the orientational autocorrelation function of H2O molecules especially under V-USC, which could play a role in ground-state chemistry.

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Citations

Jan 16, 2021·The Journal of Chemical Physics·Adriana CanalesTimur Shegai
Mar 17, 2021·The Journal of Chemical Physics·Eric W Fischer, Peter Saalfrank
Apr 30, 2021·The Journal of Physical Chemistry Letters·Akhila KadyanJino George
Jul 10, 2021·The Journal of Chemical Physics·Mario V ImperatoreNoel C Giebink
Jul 11, 2021·Science·Francisco J Garcia-VidalThomas W Ebbesen
Jul 14, 2021·Angewandte Chemie·Kripa JosephThomas W Ebbesen
Aug 3, 2021·The Journal of Physical Chemistry. a·Xin HeJian Liu
Dec 29, 2020·The Journal of Physical Chemistry Letters·Jyoti Lather, Jino George
Oct 6, 2021·Journal of the American Chemical Society·Kalaivanan NagarajanThomas W Ebbesen
Nov 18, 2021·The Journal of Physical Chemistry Letters·Rong DuanKevin J Kubarych

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