Jedlovszky Pál, Pártay Lívia B, Bartók Albert P, Garberoglio Giovanni, Vallauri Renzo
Laboratory of Interfaces and Nanosize Systems, Institute of Chemistry, Eötvös Loránd University, Pázmány Péter sétány. 1/a, H-1117 Budapest, Hungary.
J Chem Phys. 2007 Jun 28;126(24):241103. doi: 10.1063/1.2753145.
The structural changes occurring in supercooled liquid water upon moving from one coexisting liquid phase to the other have been investigated by computer simulation using a polarizable interaction potential model. The obtained results favorably compare with recent neutron scattering data of high and low density water. In order to assess the physical origin of the observed structural changes, computer simulation of several ice polymorphs has also been carried out. Our results show that there is a strict analogy between the structure of various disordered (supercooled) and ordered (ice) phases of water, suggesting that the occurrence of several different phases of supercooled water is rooted in the same physical origin that is responsible for ice polymorphism.
利用可极化相互作用势模型，通过计算机模拟研究了过冷液态水从一个共存液相转变为另一个共存液相时发生的结构变化。所得结果与最近关于高密度水和低密度水的中子散射数据吻合良好。为了评估所观察到的结构变化的物理根源，还对几种冰多晶型物进行了计算机模拟。我们的结果表明，水的各种无序（过冷）相和有序（冰）相的结构之间存在严格的相似性，这表明过冷水的几种不同相的出现源于与冰多晶型现象相同的物理根源。
