A plastic phase of water from computer simulation
A plastic phase of water from computer simulation
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DOI：
10.1063/1.2927255
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发表时间：
2008-05-28
影响因子：
4.4
通讯作者：
Tanaka, Hideki
中科院分区：
文献类型：
--
作者：
Takii, Yoshio;Koga, Kenichiro;Tanaka, Hideki
我们报告了一种被称为塑料或旋转体相的冰，其中单个水分子像液态一样容易旋转，但在有序结构中紧密结合。水的三个经典模型的分子动力学模拟表明，一个塑料冰相出现在一个温度下，当冰VII被加热或液态水被冷却在几个千兆帕斯卡以上的高压。当冰VII在590 K和10 GPa下转变为转子相时，吸收了大量的潜热，这是近球形分子塑性转变的典型特征。除了模拟中塑性相的自发形成之外，它的存在还得到了具有不同程度库仑相互作用的假设水的塑性相的鲁棒性的支持。(C)2008年美国物理学会。
We report a member of ices called plastic or rotator phase, in which individual water molecules make facile rotations as in liquid state but are held tightly in an ordered structure. Molecular dynamics simulations of three classical models of water show that a plastic ice phase appears at a temperature when ice VII is heated or liquid water is cooled at high pressures above several gigapascals. A large amount of latent heat is absorbed when ice VII is transformed to the rotator phase at 590 K and 10 GPa, which is a typical characteristic of the plastic transitions for nearly spherical molecules. In addition to the spontaneous formation of plastic phase in the simulations, its existence is supported by robustness of plastic phase for hypothetical water with varying degrees of Coulombic interactions. (C) 2008 American Institute of Physics.