限制在疏水板中的新的六边形-四边形三层冰结构

对限制在两个光滑的疏水板间的水进行了分子动力学模拟，观察到了两种晶体结构，都满足冰规则．在1GPa的压强和1．0nm的板间距下获得的新的冰相是平坦的六边形-四边形三层冰．在此结构中，靠近板的两层（外层）中的水分子形成六边形环，中间层的水分子形成四边形环．对于外层的水分子，其四个氢键中的三个在同一层中，另一个氢键与中间层连接．对于中间层的水分子，四个氢键中的两个在同。层中，而另外两个氢键与两个不同的外层相连．虽然三层的形状不同，但其面密度却接近相等．另一种结构是在0．8nm的板问距和100MPa的侧向压下获得的平坦的六边形双层冰．模拟中的相变既有一阶相变，也有连续相变．

New Hexagonal-rhombic Trilayer Ice Structure Confined between Hydrophobic Plates

We perform molecular dynamics simulations for water confined between two smooth hydrophobic walls and observe two crystalline structures with one being first reported. Both of these structures obey the ice rule. The novel ice phase is a flat hexagonal-rhombic trilayer ice, obtained under 1 GPa load at wall separation of 1.0 nm. In this structure, the water molecules in the two layers next to one of the walls （outer layers） and in the middle layer form hexagonal rings and rhombic rings, respectively. For a molecule in the outer layers, three of its four hydrogen bonds are in the same layer, and the other one hydrogen bond connects to the middle layer. For a molecule in the middle layer, only two of its four hydrogen-bonds are located in the same layer, and the other two connect to two different outer layers. Despite their different motifs, the area densities of the three layers are almost equal. The other structure is a flat hexagonal bilayer ice produced at wall separation of 0.8 nm under lateral pressure of 100 MPa, analogous to a system demonstrated by Koga et al [Phys. Rev. Lett. 79, 5262 （1997）]. Both first-order and continuous phase transitions take place in these simulations.