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

doi:10.1063/1.4874696

Liquid-solid and solid-solid phase transition of monolayer water: high-density rhombic monolayer ice

J Chem Phys. 2014 May 14;140(18):184507. doi: 10.1063/1.4874696.

Authors

Toshihiro Kaneko¹, Jaeil Bai², Kenji Yasuoka³, Ayori Mitsutake⁴, Xiao Cheng Zeng²

Affiliations

¹ Department of Mechanical Engineering, Tokyo University of Science, Noda 278-8510, Japan.
² Department of Chemistry, University of Nebraska-Lincoln, Lincoln, Nebraska 68588, USA.
³ Department of Mechanical Engineering, Keio University, Yokohama 223-8522, Japan.
⁴ Department of Physics, Keio University, Yokohama 223-8522, Japan and JST, PRESTO, Yokohama 223-8522, Japan.

PMID: 24832288
DOI: 10.1063/1.4874696

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.