Liquid-solid and solid-solid phase transition of monolayer water

High-density rhombic monolayer ice

Toshihiro Kaneko, Jaeil Bai, Kenji Yasuoka, Ayori Mitsutake, Xiao Cheng Zeng

Research output: Contribution to journalArticle

19 Citations (Scopus)

Abstract

Liquid-solid and solid-solid phase transitions of a monolayer water confined between two parallel hydrophobic surfaces are studied by molecular dynamics simulations. The solid phase considered is the high-density rhombic monolayer ice. Based on the computed free energy surface, it is found that at a certain width of the slit nanopore, the monolayer water exhibits not only a high freezing point but also a low energy barrier to crystallization. Moreover, through analyzing the oxygen-hydrogen-oxygen angle distribution and oxygen-hydrogen radial distribution, the high-density monolayer ice is classified as either a flat ice or a puckered ice. The transition between a flat ice and a puckered ice reflects a trade-off between the water-wall interactions and the electrostatic interactions among water molecules.

Original languageEnglish
Article number184507
JournalJournal of Chemical Physics
Volume140
Issue number18
DOIs
Publication statusPublished - 2014 May 7

Fingerprint

Ice
solid phases
Monolayers
ice
Phase transitions
Water
Liquids
liquids
water
Oxygen
Hydrogen
oxygen
Nanopores
Energy barriers
hydrogen
Crystallization
Coulomb interactions
radial distribution
Freezing
Free energy

ASJC Scopus subject areas

  • Physics and Astronomy(all)
  • Physical and Theoretical Chemistry

Cite this

Liquid-solid and solid-solid phase transition of monolayer water : High-density rhombic monolayer ice. / Kaneko, Toshihiro; Bai, Jaeil; Yasuoka, Kenji; Mitsutake, Ayori; Zeng, Xiao Cheng.

In: Journal of Chemical Physics, Vol. 140, No. 18, 184507, 07.05.2014.

Research output: Contribution to journalArticle

Kaneko, Toshihiro ; Bai, Jaeil ; Yasuoka, Kenji ; Mitsutake, Ayori ; Zeng, Xiao Cheng. / Liquid-solid and solid-solid phase transition of monolayer water : High-density rhombic monolayer ice. In: Journal of Chemical Physics. 2014 ; Vol. 140, No. 18.
@article{ee6e9cced9eb46e994d5db213f4dc631,
title = "Liquid-solid and solid-solid phase transition of monolayer water: High-density rhombic monolayer ice",
abstract = "Liquid-solid and solid-solid phase transitions of a monolayer water confined between two parallel hydrophobic surfaces are studied by molecular dynamics simulations. The solid phase considered is the high-density rhombic monolayer ice. Based on the computed free energy surface, it is found that at a certain width of the slit nanopore, the monolayer water exhibits not only a high freezing point but also a low energy barrier to crystallization. Moreover, through analyzing the oxygen-hydrogen-oxygen angle distribution and oxygen-hydrogen radial distribution, the high-density monolayer ice is classified as either a flat ice or a puckered ice. The transition between a flat ice and a puckered ice reflects a trade-off between the water-wall interactions and the electrostatic interactions among water molecules.",
author = "Toshihiro Kaneko and Jaeil Bai and Kenji Yasuoka and Ayori Mitsutake and Zeng, {Xiao Cheng}",
year = "2014",
month = "5",
day = "7",
doi = "10.1063/1.4874696",
language = "English",
volume = "140",
journal = "Journal of Chemical Physics",
issn = "0021-9606",
publisher = "American Institute of Physics Publising LLC",
number = "18",

}

TY - JOUR

T1 - Liquid-solid and solid-solid phase transition of monolayer water

T2 - High-density rhombic monolayer ice

AU - Kaneko, Toshihiro

AU - Bai, Jaeil

AU - Yasuoka, Kenji

AU - Mitsutake, Ayori

AU - Zeng, Xiao Cheng

PY - 2014/5/7

Y1 - 2014/5/7

N2 - Liquid-solid and solid-solid phase transitions of a monolayer water confined between two parallel hydrophobic surfaces are studied by molecular dynamics simulations. The solid phase considered is the high-density rhombic monolayer ice. Based on the computed free energy surface, it is found that at a certain width of the slit nanopore, the monolayer water exhibits not only a high freezing point but also a low energy barrier to crystallization. Moreover, through analyzing the oxygen-hydrogen-oxygen angle distribution and oxygen-hydrogen radial distribution, the high-density monolayer ice is classified as either a flat ice or a puckered ice. The transition between a flat ice and a puckered ice reflects a trade-off between the water-wall interactions and the electrostatic interactions among water molecules.

AB - Liquid-solid and solid-solid phase transitions of a monolayer water confined between two parallel hydrophobic surfaces are studied by molecular dynamics simulations. The solid phase considered is the high-density rhombic monolayer ice. Based on the computed free energy surface, it is found that at a certain width of the slit nanopore, the monolayer water exhibits not only a high freezing point but also a low energy barrier to crystallization. Moreover, through analyzing the oxygen-hydrogen-oxygen angle distribution and oxygen-hydrogen radial distribution, the high-density monolayer ice is classified as either a flat ice or a puckered ice. The transition between a flat ice and a puckered ice reflects a trade-off between the water-wall interactions and the electrostatic interactions among water molecules.

UR - http://www.scopus.com/inward/record.url?scp=84904798703&partnerID=8YFLogxK

UR - http://www.scopus.com/inward/citedby.url?scp=84904798703&partnerID=8YFLogxK

U2 - 10.1063/1.4874696

DO - 10.1063/1.4874696

M3 - Article

VL - 140

JO - Journal of Chemical Physics

JF - Journal of Chemical Physics

SN - 0021-9606

IS - 18

M1 - 184507

ER -