Computer simulation of bilayer ice: Structures and thermodynamics

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

Research output: Contribution to journalArticle

19 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 to a hydrophobic slit 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 of 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 of 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 (US)
Pages (from-to)163-174
Number of pages12
JournalPhysica A: Statistical Mechanics and its Applications
Volume319
DOIs
StatePublished - Mar 1 2003

Fingerprint

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

Keywords

  • Bilayer ice
  • Nanopore
  • Thermodynamics of inhomogeneous systems
  • Water

ASJC Scopus subject areas

  • Statistics and Probability
  • Condensed Matter Physics

Cite this

Computer simulation of bilayer ice : Structures and thermodynamics. / Slovák, Jan; Tanaka, Hideki; Koga, Kenichiro; Zeng, Xiao C.

In: Physica A: Statistical Mechanics and its Applications, Vol. 319, 01.03.2003, p. 163-174.

Research output: Contribution to journalArticle

@article{a8b6fde4b92848cc979b7bf1e940e48b,
title = "Computer simulation of bilayer ice: Structures and thermodynamics",
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 to a hydrophobic slit 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 of 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 of 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.",
keywords = "Bilayer ice, Nanopore, Thermodynamics of inhomogeneous systems, Water",
author = "Jan Slov{\'a}k and Hideki Tanaka and Kenichiro Koga and Zeng, {Xiao C.}",
year = "2003",
month = "3",
day = "1",
doi = "10.1016/S0378-4371(02)01384-5",
language = "English (US)",
volume = "319",
pages = "163--174",
journal = "Physica A: Statistical Mechanics and its Applications",
issn = "0378-4371",
publisher = "Elsevier",

}

TY - JOUR

T1 - Computer simulation of bilayer ice

T2 - Structures and thermodynamics

AU - Slovák, Jan

AU - Tanaka, Hideki

AU - Koga, Kenichiro

AU - Zeng, Xiao C.

PY - 2003/3/1

Y1 - 2003/3/1

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 to a hydrophobic slit 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 of 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 of 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 to a hydrophobic slit 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 of 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 of 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.

KW - Bilayer ice

KW - Nanopore

KW - Thermodynamics of inhomogeneous systems

KW - Water

UR - http://www.scopus.com/inward/record.url?scp=0037365687&partnerID=8YFLogxK

UR - http://www.scopus.com/inward/citedby.url?scp=0037365687&partnerID=8YFLogxK

U2 - 10.1016/S0378-4371(02)01384-5

DO - 10.1016/S0378-4371(02)01384-5

M3 - Article

AN - SCOPUS:0037365687

VL - 319

SP - 163

EP - 174

JO - Physica A: Statistical Mechanics and its Applications

JF - Physica A: Statistical Mechanics and its Applications

SN - 0378-4371

ER -