Formation of Trilayer Ices in Graphene Nanocapillaries under High Lateral Pressure
Formation of Trilayer Ices in Graphene Nanocapillaries under High Lateral Pressure
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高侧压下石墨烯纳米毛细管中三层冰的形成
DOI：
10.1021/acs.jpcc.6b00258
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发表时间：
2016-04
影响因子：
3.7
通讯作者：
Wu HengAn
中科院分区：
文献类型：
--
作者：
Zhu YinBo;Wang FengChao;Bai Jaeil;Zeng Xiao Cheng;Wu HengAn
采用分子动力学模拟方法，研究了石墨烯纳米毛细管中水在室温(300K)下的相行为。本文以侧压力pZZ作为主要控制变量，系统地研究了其对三层水行为的影响。在模拟中观察到了三个稳定的三层(Tl)晶态/非晶态冰相，即Tl-ABI、Tl-ABA和Tl-AAAI，侧压力为1.0 GPaPZZ≤≤6.0GPa.Tl-ABAI的每一层都呈正方形晶格，三层呈现ABA堆积模式，即外层的两个氧原子处于注册状态。这种新的三层冰结构也可以被视为双层笼状水合物，中间层的水分子充当客体分子。随着侧向压力的增大，通常会发生固-液-固相变，在此过程中，冰层结构由三角形向方形转变是一个典型的相变过程。
Using molecular dynamics simulation, we investigate the phase behavior of water confined in graphene nanocapillaries at room temperature (300 K). Here, the lateral pressure Pzz is used as the primary controlling variable, and its effect on the behavior of trilayer water is systematically studied. Three (meta)stable trilayer (TL) crystalline/amorphous ice phases, namely, TL-ABAI, TL-ABA, and TL-AAAI, are observed in our simulations with the lateral pressure in the range of 1.0 GPa ≤ Pzz ≤ 6.0 GPa. TL-ABAI exhibits a square lattice in every layer, and the three layers exhibit the ABA stacking pattern; i.e., the oxygen atoms in the two outer layers are in registry. This new trilayer ice structure can also be viewed as a bilayer clathrate hydrate with water molecules in the middle layer serving as the guest molecules. With increasing lateral pressure, typically, the solid-to-liquid-to-solid phase transition occurs, during which the structural transformation from triangular to square-like in the ice layer is a...
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影响因子：
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