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Cavity molecular dynamics simulations of liquid water under vibrational ultrastrong coupling.

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.

SUBMITTER: Li TE

PROVIDER: S-EPMC7414078 | biostudies-literature | 2020 Aug

REPOSITORIES: biostudies-literature

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Cavity molecular dynamics simulations of liquid water under vibrational ultrastrong coupling.

Li Tao E TE Subotnik Joseph E JE Nitzan Abraham A

Proceedings of the National Academy of Sciences of the United States of America 20200717 31

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 di ...[more]

PMID: 32680967

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