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Kaneko T, Bai J, Yasuoka K, et al. New Computational Approach to Determine Liquid-Solid Phase Equilibria of Water Confined to Slit Nanopores. J Chem Theory Comput. 2013;9(8):3299-310doi: 10.1021/ct400221h.
Kaneko, T., Bai, J., Yasuoka, K., Mitsutake, A., & Zeng, X. C. (2013). New Computational Approach to Determine Liquid-Solid Phase Equilibria of Water Confined to Slit Nanopores. Journal of chemical theory and computation, 9(8), 3299-310. https://doi.org/10.1021/ct400221h
Kaneko, Toshihiro, et al. "New Computational Approach to Determine Liquid-Solid Phase Equilibria of Water Confined to Slit Nanopores." Journal of chemical theory and computation vol. 9,8 (2013): 3299-310. doi: https://doi.org/10.1021/ct400221h
Kaneko T, Bai J, Yasuoka K, Mitsutake A, Zeng XC. New Computational Approach to Determine Liquid-Solid Phase Equilibria of Water Confined to Slit Nanopores. J Chem Theory Comput. 2013 Aug 13;9(8):3299-310. doi: 10.1021/ct400221h. Epub 2013 Jul 03. PMID: 26584089.
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J Chem Theory Comput. 2013 Aug 13;9(8):3299-310. doi: 10.1021/ct400221h. Epub 2013 Jul 03.

New Computational Approach to Determine Liquid-Solid Phase Equilibria of Water Confined to Slit Nanopores.

Journal of chemical theory and computation

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

Affiliations

  1. Department of Mechanical Engineering, Keio University , Yokohama, 223-8522, Japan.
  2. Department of Chemistry, University of Nebraska-Lincoln , Lincoln, Nebraska 68588, United States.
  3. Department of Physics, Keio University , Yokohama, 223-8522, Japan.

PMID: 26584089 DOI: 10.1021/ct400221h

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.

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