title: New Computational Approach to Determine Liquid-Solid Phase Equilibria of Water Confined to Slit Nanopores.
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.
authors.affiliation: Department of Mechanical Engineering, Keio University , Yokohama, 223-8522, Japan.
authors.forename: Toshihiro
authors.initials: T
authors.lastname: Kaneko
authors.affiliation: Department of Chemistry, University of Nebraska-Lincoln , Lincoln, Nebraska 68588, United States.
authors.forename: Jaeil
authors.initials: J
authors.lastname: Bai
authors.affiliation: Department of Mechanical Engineering, Keio University , Yokohama, 223-8522, Japan.
authors.forename: Kenji
authors.initials: K
authors.lastname: Yasuoka
authors.affiliation: Department of Physics, Keio University , Yokohama, 223-8522, Japan.
authors.forename: Ayori
authors.initials: A
authors.lastname: Mitsutake
authors.affiliation: Department of Chemistry, University of Nebraska-Lincoln , Lincoln, Nebraska 68588, United States.
authors.forename: Xiao Cheng
authors.initials: XC
authors.lastname: Zeng