globalchange  > 气候变化与战略
DOI: 10.1073/pnas.2009272117
论文题名:
Cavity molecular dynamics simulations of liquid water under vibrational ultrastrong coupling
作者: Li T.E.; Subotnik J.E.; Nitzan A.
刊名: Proceedings of the National Academy of Sciences of the United States of America
ISSN: 0027-8424
出版年: 2020
卷: 117, 期:31
起始页码: 18324
结束页码: 18331
语种: 英语
英文关键词: Liquid water ; Molecular dynamics ; Ultrastrong coupling ; Vibrational strong coupling
Scopus关键词: hydrogen ; oxygen ; water ; Article ; autocorrelation ; chemical interaction ; chemical modification ; controlled study ; coupling factor ; diffusion ; infrared spectroscopy ; liquid ; molecular dynamics ; priority journal ; vibration ; vibrational strong coupling ; vibrational ultrastrong coupling
英文摘要: 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 OôH 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. © 2020 National Academy of Sciences. All rights reserved.
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资源类型: 期刊论文
标识符: http://119.78.100.158/handle/2HF3EXSE/163415
Appears in Collections:气候变化与战略

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作者单位: Li, T.E., Department of Chemistry, University of Pennsylvania, Philadelphia, PA 19104, United States; Subotnik, J.E., Department of Chemistry, University of Pennsylvania, Philadelphia, PA 19104, United States; Nitzan, A., Department of Chemistry, University of Pennsylvania, Philadelphia, PA 19104, United States, School of Chemistry, Tel Aviv University, Tel Aviv, 69978, Israel

Recommended Citation:
Li T.E.,Subotnik J.E.,Nitzan A.. Cavity molecular dynamics simulations of liquid water under vibrational ultrastrong coupling[J]. Proceedings of the National Academy of Sciences of the United States of America,2020-01-01,117(31)
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