Electrofreezing of confined water

Zangi, R. and Mark, A. E. (2004) Electrofreezing of confined water. Journal of Chemical Physics, 120 15: 7123-7130. doi:10.1063/1.1687315

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Author Zangi, R.
Mark, A. E.
Title Electrofreezing of confined water
Journal name Journal of Chemical Physics   Check publisher's open access policy
ISSN 0021-9606
Publication date 2004-01-01
Sub-type Article (original research)
DOI 10.1063/1.1687315
Open Access Status File (Publisher version)
Volume 120
Issue 15
Start page 7123
End page 7130
Total pages 8
Place of publication Melville
Publisher American Institute of Physics
Language eng
Abstract We report results from molecular dynamics simulations of the freezing transition of TIP5P water molecules confined between two parallel plates under the influence of a homogeneous external electric field, with magnitude of 5 V/nm, along the lateral direction. For water confined to a thickness of a trilayer we find two different phases of ice at a temperature of T=280 K. The transformation between the two, proton-ordered, ice phases is found to be a strong first-order transition. The low-density ice phase is built from hexagonal rings parallel to the confining walls and corresponds to the structure of cubic ice. The high-density ice phase has an in-plane rhombic symmetry of the oxygen atoms and larger distortion of hydrogen bond angles. The short-range order of the two ice phases is the same as the local structure of the two bilayer phases of liquid water found recently in the absence of an electric field [J. Chem. Phys. 119, 1694 (2003)]. These high- and low-density phases of water differ in local ordering at the level of the second shell of nearest neighbors. The results reported in this paper, show a close similarity between the local structure of the liquid phase and the short-range order of the corresponding solid phase. This similarity might be enhanced in water due to the deep attractive well characterizing hydrogen bond interactions. We also investigate the low-density ice phase confined to a thickness of 4, 5, and 8 molecular layers under the influence of an electric field at T=300 K. In general, we find that the degree of ordering decreases as the distance between the two confining walls increases. (C) 2004 American Institute of Physics.
Keyword Physics, Atomic, Molecular & Chemical
Molecular-dynamics Simulations
Liquid Water
Electric-field
X-ray
Dielectric Saturation
Neutron-scattering
Phase-transitions
Vycor Glass
Monte-carlo
Bilayer Ice
Q-Index Code C1

Document type: Journal Article
Sub-type: Article (original research)
Collections: Excellence in Research Australia (ERA) - Collection
School of Chemistry and Molecular Biosciences
 
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Created: Thu, 20 Sep 2007, 04:55:37 EST