论文标题
在受限水中高，中和低密度相之间的液态液样相变
Liquid-liquid-like phase transitions between high, mid, and low density phases in confined water
论文作者
论文摘要
超冷水中的液 - 液相变（LLPT）一直是一个有争议的问题。我们显示了在正压力和负压中，在受约束的超冷水中，高密度和低密度液体（HDL和LDL）样结构之间的实际稳定一阶相变的模拟结果。这些拓扑相变源于分子交换后的分子旋转模式下的H键网络排序。在混合液体样和类似冰的H键取向的部分时，它可以通过阶参数依赖性的自由能的变化来解释，H键取向受其两次至多体相互作用的控制。这个未开发的纯H键取向驱动的拓扑阶段具有高密度和低密度结构的中密度和稳定的中间混合相。超冷水的相图显示了第二个和第三个临界点。
Liquid-liquid phase transition (LLPT) in supercooled water has been a long-standing controversial issue. We show simulation results of real stable first-order phase transitions between high and low density liquid (HDL and LDL)-like structures in confined supercooled water in both positive and negative pressures. These topological phase transitions originate from H-bond network ordering in molecular rotational mode after molecular exchanges are frozen. It is explained by the order parameter-dependent free energy change upon mixing liquid-like and ice-like moieties of H-bond orientations which is governed by their two- to many-body interactions. This unexplored purely H-bond orientation-driven topological phase gives mid-density and stable intermediate mixed-phase with high and low density structures. The phase diagram of supercooled water demonstrate the second and third critical points of water.
