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 Scopus citations

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 (US)
Article number184507
JournalJournal of Chemical Physics
Volume140
Issue number18
DOIs
StatePublished - May 7 2014

ASJC Scopus subject areas

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

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