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Structure of supercooled water: Polarizable BK3 model versus non-polarizable models
Journal of Molecular Liquids ( IF 6 ) Pub Date : 2018-04-05
Jiří Škvára, Filip Moučka, Ivo Nezbeda

The polarizable BK3 model of water was simulated, using both Monte Carlo and molecular dynamics methods, along isobars p = 1 and 1000 bar for temperatures ranging from supercritical down to 228.15 K with the focus on details of its structure and changes with temperature. Since overwhelming majority of results for supercooled model water have been obtained for non-polarizable models, in most cases the ST2 one, we also simulated at corresponding conditions this model along with another, and qualitatively different non-polarizable model, TIP4P/Ice for comparison. In addition to commonly used various order parameters to characterize the structure, and a detailed analysis of the spatial distribution function over the first three coordination shells, we also employ a geometric construction based on the Delaunay tessellation, the method independent of any a priori defined quantity. All these analyses aim at an examination to what extent qualitative differences in the models (force fields) affect the observed structure. It is found that in most cases the polarizable BK3 model and TIP4P/Ice water yield very similar structural properties. On the contrary, ST2 water exhibits, in majority cases, even qualitatively different properties and these findings are discussed in detail. The obtained results suggest that any conclusion on the behavior of supercooled water based on the ST2 model should be taken, at least, with caution.



中文翻译:

过冷水的结构:可极化的BK3模型与不可极化的模型

使用蒙特卡洛法和分子动力学方法,沿着等压线p模拟了水的可极化BK3模型。 在从超临界到228.15 K的温度范围内,压力分别为1和1000 bar,重点在于其结构和随温度变化的细节。由于非极化模型获得了过冷模型水的绝大多数结果,因此在大多数情况下为ST2,我们还在相应条件下对该模型与另一模型进行了模拟,该模型与定性不同的非极化模型TIP4P / Ice进行了比较。 。除了常用的各种阶次参数来表征结构,并详细分析前三个协调壳的空间分布函数外,我们还采用基于Delaunay细分的几何构造,该方法独立于任何先验定义的数量。所有这些分析旨在检查模型(力场)中的质量差异在多大程度上影响观察到的结构。发现在大多数情况下,可极化的BK3模型和TIP4P /冰水可产生非常相似的结构特性。相反,在大多数情况下,ST2水甚至在质上也表现出不同的性质,因此将对这些发现进行详细讨论。获得的结果表明,至少应谨慎考虑基于ST2模型得出的关于过冷水行为的任何结论。

更新日期:2018-04-06
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