PMID- 32680967
OWN - NLM
STAT- PubMed-not-MEDLINE
DCOM- 20200911
LR  - 20231111
IS  - 1091-6490 (Electronic)
IS  - 0027-8424 (Print)
IS  - 0027-8424 (Linking)
VI  - 117
IP  - 31
DP  - 2020 Aug 4
TI  - Cavity molecular dynamics simulations of liquid water under vibrational 
      ultrastrong coupling.
PG  - 18324-18331
LID - 10.1073/pnas.2009272117 [doi]
AB  - 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 H(2)O 
      molecules especially under V-USC, which could play a role in ground-state 
      chemistry.
FAU - Li, Tao E
AU  - Li TE
AUID- ORCID: 0000-0003-0361-5687
AD  - Department of Chemistry, University of Pennsylvania, Philadelphia, PA 19104.
FAU - Subotnik, Joseph E
AU  - Subotnik JE
AD  - Department of Chemistry, University of Pennsylvania, Philadelphia, PA 19104.
FAU - Nitzan, Abraham
AU  - Nitzan A
AUID- ORCID: 0000-0002-8431-0967
AD  - Department of Chemistry, University of Pennsylvania, Philadelphia, PA 19104; 
      anitzan@sas.upenn.edu.
AD  - School of Chemistry, Tel Aviv University, Tel Aviv 69978, Israel.
LA  - eng
PT  - Journal Article
PT  - Research Support, Non-U.S. Gov't
PT  - Research Support, U.S. Gov't, Non-P.H.S.
DEP - 20200717
PL  - United States
TA  - Proc Natl Acad Sci U S A
JT  - Proceedings of the National Academy of Sciences of the United States of America
JID - 7505876
SB  - IM
PMC - PMC7414078
OTO - NOTNLM
OT  - liquid water
OT  - molecular dynamics
OT  - ultrastrong coupling
OT  - vibrational strong coupling
COIS- The authors declare no competing interest.
EDAT- 2020/07/19 06:00
MHDA- 2020/07/19 06:01
PMCR- 2021/01/17
CRDT- 2020/07/19 06:00
PHST- 2020/07/19 06:00 [pubmed]
PHST- 2020/07/19 06:01 [medline]
PHST- 2020/07/19 06:00 [entrez]
PHST- 2021/01/17 00:00 [pmc-release]
AID - 2009272117 [pii]
AID - 202009272 [pii]
AID - 10.1073/pnas.2009272117 [doi]
PST - ppublish
SO  - Proc Natl Acad Sci U S A. 2020 Aug 4;117(31):18324-18331. doi: 
      10.1073/pnas.2009272117. Epub 2020 Jul 17.