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

20 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
Pages (from-to)3299-3310
Number of pages12
JournalJournal of chemical theory and computation
Volume9
Issue number8
DOIs
Publication statusPublished - 2013 Aug 13

ASJC Scopus subject areas

  • Computer Science Applications
  • Physical and Theoretical Chemistry

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