Computer simulation of water-ice transition in hydrophobic nanopores

Jan Slovák, Hideki Tanaka, Kenichiro Koga, Xiao C. Zeng

Research output: Contribution to journalArticle

6 Citations (Scopus)

Abstract

A series of molecular dynamics simulations is performed in order to examine in more detail the results of a previous simulation which shows that a thin film of water, when confined in a hydrophobic nanopore, freezes into a bilayer ice crystal composed of two layers of hexagonal rings. Three simulations are carried out and each starts with a different initial configuration but has the same number of molecules and the area density. Using a previously introduced solid-like cluster definition, we monitor the dynamic process of crystallization. We find that only in one case the confined water completely freezes into perfect bilayer ice whereas in other two cases, an imperfect crystalline structure consisting of hexagons of slightly different shapes is observed and this imperfection apparently hinders the growth of perfect bilayer crystal. After adjusting the area density to match spatial arrangements of molecules, the latter two systems are able to crystallize completely. As a result, we obtain three forms of bilayer crystal differing in the area density and hexagonal rings alignment. Further analyses of these bilayer crystals provide more insightful explanation on the influence of the boundary condition and the simulation-cell size on the diversity of possible crystallographic structures.

Original languageEnglish
Pages (from-to)87-101
Number of pages15
JournalPhysica A: Statistical Mechanics and its Applications
Volume292
Issue number1-4
DOIs
Publication statusPublished - Mar 15 2001
Externally publishedYes

Fingerprint

Nanopore
ice
Crystal
Computer Simulation
computerized simulation
Hexagon
Water
water
crystals
simulation
Molecules
Ring
Simulation
Cell Size
hexagons
rings
Dynamic Process
Imperfections
Crystallization
Imperfect

ASJC Scopus subject areas

  • Mathematical Physics
  • Statistical and Nonlinear Physics

Cite this

Computer simulation of water-ice transition in hydrophobic nanopores. / Slovák, Jan; Tanaka, Hideki; Koga, Kenichiro; Zeng, Xiao C.

In: Physica A: Statistical Mechanics and its Applications, Vol. 292, No. 1-4, 15.03.2001, p. 87-101.

Research output: Contribution to journalArticle

@article{9499c3bd1b7148a687ffdd301c5fdf73,
title = "Computer simulation of water-ice transition in hydrophobic nanopores",
abstract = "A series of molecular dynamics simulations is performed in order to examine in more detail the results of a previous simulation which shows that a thin film of water, when confined in a hydrophobic nanopore, freezes into a bilayer ice crystal composed of two layers of hexagonal rings. Three simulations are carried out and each starts with a different initial configuration but has the same number of molecules and the area density. Using a previously introduced solid-like cluster definition, we monitor the dynamic process of crystallization. We find that only in one case the confined water completely freezes into perfect bilayer ice whereas in other two cases, an imperfect crystalline structure consisting of hexagons of slightly different shapes is observed and this imperfection apparently hinders the growth of perfect bilayer crystal. After adjusting the area density to match spatial arrangements of molecules, the latter two systems are able to crystallize completely. As a result, we obtain three forms of bilayer crystal differing in the area density and hexagonal rings alignment. Further analyses of these bilayer crystals provide more insightful explanation on the influence of the boundary condition and the simulation-cell size on the diversity of possible crystallographic structures.",
author = "Jan Slov{\'a}k and Hideki Tanaka and Kenichiro Koga and Zeng, {Xiao C.}",
year = "2001",
month = "3",
day = "15",
doi = "10.1016/S0378-4371(00)00579-3",
language = "English",
volume = "292",
pages = "87--101",
journal = "Physica A: Statistical Mechanics and its Applications",
issn = "0378-4371",
publisher = "Elsevier",
number = "1-4",

}

TY - JOUR

T1 - Computer simulation of water-ice transition in hydrophobic nanopores

AU - Slovák, Jan

AU - Tanaka, Hideki

AU - Koga, Kenichiro

AU - Zeng, Xiao C.

PY - 2001/3/15

Y1 - 2001/3/15

N2 - A series of molecular dynamics simulations is performed in order to examine in more detail the results of a previous simulation which shows that a thin film of water, when confined in a hydrophobic nanopore, freezes into a bilayer ice crystal composed of two layers of hexagonal rings. Three simulations are carried out and each starts with a different initial configuration but has the same number of molecules and the area density. Using a previously introduced solid-like cluster definition, we monitor the dynamic process of crystallization. We find that only in one case the confined water completely freezes into perfect bilayer ice whereas in other two cases, an imperfect crystalline structure consisting of hexagons of slightly different shapes is observed and this imperfection apparently hinders the growth of perfect bilayer crystal. After adjusting the area density to match spatial arrangements of molecules, the latter two systems are able to crystallize completely. As a result, we obtain three forms of bilayer crystal differing in the area density and hexagonal rings alignment. Further analyses of these bilayer crystals provide more insightful explanation on the influence of the boundary condition and the simulation-cell size on the diversity of possible crystallographic structures.

AB - A series of molecular dynamics simulations is performed in order to examine in more detail the results of a previous simulation which shows that a thin film of water, when confined in a hydrophobic nanopore, freezes into a bilayer ice crystal composed of two layers of hexagonal rings. Three simulations are carried out and each starts with a different initial configuration but has the same number of molecules and the area density. Using a previously introduced solid-like cluster definition, we monitor the dynamic process of crystallization. We find that only in one case the confined water completely freezes into perfect bilayer ice whereas in other two cases, an imperfect crystalline structure consisting of hexagons of slightly different shapes is observed and this imperfection apparently hinders the growth of perfect bilayer crystal. After adjusting the area density to match spatial arrangements of molecules, the latter two systems are able to crystallize completely. As a result, we obtain three forms of bilayer crystal differing in the area density and hexagonal rings alignment. Further analyses of these bilayer crystals provide more insightful explanation on the influence of the boundary condition and the simulation-cell size on the diversity of possible crystallographic structures.

UR - http://www.scopus.com/inward/record.url?scp=0035281148&partnerID=8YFLogxK

UR - http://www.scopus.com/inward/citedby.url?scp=0035281148&partnerID=8YFLogxK

U2 - 10.1016/S0378-4371(00)00579-3

DO - 10.1016/S0378-4371(00)00579-3

M3 - Article

AN - SCOPUS:0035281148

VL - 292

SP - 87

EP - 101

JO - Physica A: Statistical Mechanics and its Applications

JF - Physica A: Statistical Mechanics and its Applications

SN - 0378-4371

IS - 1-4

ER -