TY - JOUR
T1 - Water Confined in Nanocapillaries
T2 - Two-Dimensional Bilayer Squarelike Ice and Associated Solid-Liquid-Solid Transition
AU - Zhu, Weiduo
AU - Zhu, Yinbo
AU - Wang, Lu
AU - Zhu, Qiang
AU - Zhao, Wen Hui
AU - Zhu, Chongqin
AU - Bai, Jaeil
AU - Yang, Jinlong
AU - Yuan, Lan Feng
AU - Wu, Hengan
AU - Zeng, Xiao Cheng
N1 - Funding Information:
This work was supported by grants from the National Natural Science Foundation of China (21503205 and 11574282), Anhui Provincial Natural Science Foundation (1608085QB30), Zhejiang Provincial Natural Science Foundation of China (LY18B030003), and US NSF CHE-1665324 and by the University of Nebraska Holland Computing Center. H.A.W. and Y.B.Z. were supported by the Strategic Priority Research Program of the Chinese Academy of Sciences (XDB22040402), the National Natural Science Foundation of China (11525211), and the National Postdoctoral Program for Innovative Talents (BX201700225).
Funding Information:
This work was supported by grants from the National Natural Science Foundation of China (21503205 and 11574282), Anhui Provincial Natural Science Foundation (1608085QB30), Zhejiang Provincial Natural Science Foundation of China (LY18B030003), and US NSF CHE-1665324, and by the University of Nebraska Holland Computing Center. H.A.W. and Y.B.Z. were supported by the Strategic Priority Research Program of the Chinese Academy of Sciences (XDB22040402), the National Natural Science Foundation of China (11525211), and the National Postdoctoral Program for Innovative Talents (BX201700225).
Publisher Copyright:
© 2018 American Chemical Society.
PY - 2018/3/29
Y1 - 2018/3/29
N2 - Despite recent experimental evidence of the two-dimensional (2D) square ice in graphene nanocapillaries, based on transmission electron microscopy (TEM) imaging, the AA-stacked bilayer square ice structure has not been observed in all previous classical molecular dynamics (MD) simulations nor found in recent unbiased first-principles structure searches. Herein, we report the MD simulations of 2D bilayer ice formation for water confined between two parallel hydrophobic walls (nanoslit). We find a bilayer ice whose simulated TEM imaging resembles that of bilayer squarelike ice. This bilayer ice also demonstrates dynamical stability in first-principles phonon computations. The realistic structure of this bilayer ice, however, consists of two hexagonal monolayers with the AB-stacking order, where the hexagonal rings are slightly elongated with two unequal inner angles, 107 and 146° (rather than 120°). The phase diagram of the nanoslit width versus temperature exhibits a solid-liquid-solid triple point, where the second solid phase is the well-known bilayer hexagonal ice (i.e., the bilayer ice I) with an AA-stacking order, which has been experimentally produced at ambient condition in a nanoslit of graphene and MoS2 sheet. Such a solid-liquid-solid triple point exhibits some resemblance to that shown in the pressure-temperature phase diagram for bulk ice I-water-ice III phases.
AB - Despite recent experimental evidence of the two-dimensional (2D) square ice in graphene nanocapillaries, based on transmission electron microscopy (TEM) imaging, the AA-stacked bilayer square ice structure has not been observed in all previous classical molecular dynamics (MD) simulations nor found in recent unbiased first-principles structure searches. Herein, we report the MD simulations of 2D bilayer ice formation for water confined between two parallel hydrophobic walls (nanoslit). We find a bilayer ice whose simulated TEM imaging resembles that of bilayer squarelike ice. This bilayer ice also demonstrates dynamical stability in first-principles phonon computations. The realistic structure of this bilayer ice, however, consists of two hexagonal monolayers with the AB-stacking order, where the hexagonal rings are slightly elongated with two unequal inner angles, 107 and 146° (rather than 120°). The phase diagram of the nanoslit width versus temperature exhibits a solid-liquid-solid triple point, where the second solid phase is the well-known bilayer hexagonal ice (i.e., the bilayer ice I) with an AA-stacking order, which has been experimentally produced at ambient condition in a nanoslit of graphene and MoS2 sheet. Such a solid-liquid-solid triple point exhibits some resemblance to that shown in the pressure-temperature phase diagram for bulk ice I-water-ice III phases.
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U2 - 10.1021/acs.jpcc.8b00195
DO - 10.1021/acs.jpcc.8b00195
M3 - Article
AN - SCOPUS:85044744999
VL - 122
SP - 6704
EP - 6712
JO - Journal of Physical Chemistry C
JF - Journal of Physical Chemistry C
SN - 1932-7447
IS - 12
ER -