Appraisal of TIP4P-type models at water surface

In view of the current situation in which non-polarizable rigid water models have been scarcely examined against surface-specific properties, we appraise TIP4P-type models at the liquid water surface on the basis of heterodyne-detected sum frequency generation (HD-SFG) spectroscopy. We find in the H...

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Bibliographic Details
Published in:The Journal of chemical physics 2023-11, Vol.159 (17)
Main Authors: Yamaguchi, Shoichi, Takayama, Tetsuyuki, Otosu, Takuhiro
Format: Article
Language:English
Subjects:
Fluid dynamics
Hydrogen bonding
Peak frequency
Physical simulation
Surface tension
Water
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Summary:In view of the current situation in which non-polarizable rigid water models have been scarcely examined against surface-specific properties, we appraise TIP4P-type models at the liquid water surface on the basis of heterodyne-detected sum frequency generation (HD-SFG) spectroscopy. We find in the HD-SFG spectrum of the water surface that the peak frequency of the hydrogen-bonded OH band, the half width at half maximum of the hydrogen-bonded OH band, and the full width at half maximum of the free OH band are best reproduced by TIP4P, TIP4P/Ew, and TIP4P/Ice, respectively, whereas it is already well known that TIP4P/2005 best reproduces the surface tension. These TIP4P-type models perform better at the water surface in terms of the present appraisal items than some polarizable models in the literature.
ISSN:0021-9606
1089-7690
DOI:10.1063/5.0171999