New computational approach to determine liquid-solid phase equilibria of water confined to slit nanopores

Toshihiro Kaneko, Jaeil Bai, Kenji Yasuoka, Ayori Mitsutake, Xiao Cheng Zeng

Research output: Contribution to journalArticle

19 Citations (Scopus)

Abstract

We devise a new computational approach to compute solid-liquid phase equilibria of confined fluids. Specifically, we extend the multibaric- multithermal ensemble method with an anisotropic pressure control to achieve the solid-liquid phase equilibrium for confined water inside slit nanopores (with slit width h ranging from 5.4 Å to 7.2 Å). A unique feature of this multibaric-multithermal ensemble is that the freezing points of confined water can be determined from the heat-capacity peaks. The new approach has been applied to compute the freezing point of two monolayer ices, namely, a high-density flat rhombic monolayer ice (HD-fRMI) and a high-density puckered rhombic monolayer ice (HD-pRMI) observed in our simulation. We find that the liquid-to-solid transition temperature (or the freezing point) of HD-pRMI is dependent on the slit width h, whereas that of HD-fRMI is nearly independent of the h.

Original languageEnglish (US)
Pages (from-to)3299-3310
Number of pages12
JournalJournal of Chemical Theory and Computation
Volume9
Issue number8
DOIs
StatePublished - Aug 13 2013

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Nanopores
Ice
Phase equilibria
slits
solid phases
Monolayers
ice
Water
Freezing
Liquids
melting points
liquids
water
liquid phases
Pressure control
Superconducting transition temperature
Specific heat
transition temperature
specific heat
Fluids

ASJC Scopus subject areas

  • Computer Science Applications
  • Physical and Theoretical Chemistry

Cite this

New computational approach to determine liquid-solid phase equilibria of water confined to slit nanopores. / Kaneko, Toshihiro; Bai, Jaeil; Yasuoka, Kenji; Mitsutake, Ayori; Zeng, Xiao Cheng.

In: Journal of Chemical Theory and Computation, Vol. 9, No. 8, 13.08.2013, p. 3299-3310.

Research output: Contribution to journalArticle

Kaneko, Toshihiro ; Bai, Jaeil ; Yasuoka, Kenji ; Mitsutake, Ayori ; Zeng, Xiao Cheng. / New computational approach to determine liquid-solid phase equilibria of water confined to slit nanopores. In: Journal of Chemical Theory and Computation. 2013 ; Vol. 9, No. 8. pp. 3299-3310.
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