Formation of quasi two-dimensional bilayer ice in hydrophobic slits: A possible candidate for ice XIII?

J. Bai, X. C. Zeng, K. Koga, H. Tanaka

Research output: Contribution to journalArticle

18 Citations (Scopus)

Abstract

We performed molecular dynamics simulations of water confined to Hydrophobic slit nanopores. Two five-site potential models of water were employed: the ST2 model and the TIP5F model. The simulations confirm our previous simulation results on basis of the four-site TIF4P model of water, that is, upon cooling the confined liquid water may undergo a first-order phase transition to either a bilayer crystalline ice phase or to a bilayer amorphous ice. The selection of the bilayer crystalline phase occurs at the constant normal pressure condition whereas the selection of the bilayer amorphous ice phase is likely to occur at the fixed pore-width condition. This computer-simulation generated ice form, if confirmed by crystallographic or spectroscopic experiments, may be a candidate for "ice XIII", provided that purely quasi twodimensional ice forms (metastable in vacuum) can be viewed as a stand-alone solid phase of ice.

Original languageEnglish (US)
Pages (from-to)619-626
Number of pages8
JournalMolecular Simulation
Volume29
Issue number10-11
DOIs
StatePublished - Aug 1 2003

Fingerprint

Ice
slits
ice
Water
water
Crystalline materials
Nanopore
Nanopores
simulation
First-order Phase Transition
Computer simulation
Model
Molecular Dynamics Simulation
Molecular dynamics
Cooling
solid phases
Vacuum
Simulation
Computer Simulation
computerized simulation

Keywords

  • Bilayer ice
  • Ice XIII
  • ST2
  • TIP5P

ASJC Scopus subject areas

  • Chemistry(all)
  • Information Systems
  • Modeling and Simulation
  • Chemical Engineering(all)
  • Materials Science(all)
  • Condensed Matter Physics

Cite this

Formation of quasi two-dimensional bilayer ice in hydrophobic slits : A possible candidate for ice XIII? / Bai, J.; Zeng, X. C.; Koga, K.; Tanaka, H.

In: Molecular Simulation, Vol. 29, No. 10-11, 01.08.2003, p. 619-626.

Research output: Contribution to journalArticle

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