Water Confined in Nanocapillaries: Two-Dimensional Bilayer Squarelike Ice and Associated Solid-Liquid-Solid Transition
Water Confined in Nanocapillaries: Two-Dimensional Bilayer Squarelike Ice and Associated Solid-Liquid-Solid Transition
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纳米毛细管中限制的水：二维双层方形冰和相关的固-液-固转变
DOI：
10.1021/acs.jpcc.8b00195
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发表时间：
2018-02
影响因子：
3.7
通讯作者：
Zeng Xiao Cheng
中科院分区：
文献类型：
--
作者：
Zhu Weiduo;Zhu Yinbo;Wang Lu;Zhu Qiang;Zhao Wen Hui;Zhu Chong In;Bai Jaeil;Yang Jinlong;Yuan Lan Feng;Wu HengAn;Zeng Xiao Cheng
尽管最近的实验证据的二维（2D）方冰在石墨烯纳米胶囊，基于透射电子显微镜（TEM）成像，AA堆叠的双层方冰结构尚未观察到在所有以前的经典分子动力学（MD）模拟，也没有发现在最近的无偏第一性原理结构搜索。在这里，我们报告的二维双层冰形成的水限制在两个平行的疏水壁（纳米缝）的MD模拟。我们发现一个双层冰的模拟TEM成像类似于双层方形冰。这种双层冰还在第一性原理声子计算中表现出动力学稳定性。然而，这种双层冰的实际结构由两个具有AB堆叠顺序的六边形单层组成，其中六边形环略微伸长，具有两个不等的内角，107 °和146°（而不是120°）。的纳米缝宽度与温度的相图表现出固-液-固三相点，其中…
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 ...
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影响因子：
3
作者：
Grimme, Stefan
通讯作者：
Grimme, Stefan
高侧压下石墨烯纳米毛细管中三层冰的形成
影响因子：
3.7
作者：
Zhu YinBo;Wang FengChao;Bai Jaeil;Zeng Xiao Cheng;Wu HengAn
通讯作者：
Wu HengAn
影响因子：
3.7
作者：
V. Satarifard;M. Mousaei;F. Hadadi;J. Dix;M. S. Fernandez;P. Carbone;J. Beheshtian;F. Peeters;M. Neek‐Amal
通讯作者：
V. Satarifard;M. Mousaei;F. Hadadi;J. Dix;M. S. Fernandez;P. Carbone;J. Beheshtian;F. Peeters;M. Neek‐Amal
影响因子：
4.4
作者：
Zangi, R;Mark, AE
通讯作者：
Mark, AE
影响因子：
8.6
作者：
R. Zangi;A. Mark
通讯作者：
R. Zangi;A. Mark