The relationship between the formation of clusters containing tetrahedral molecules and the dynamic and thermodynamic anomalies of cooled TIP4P/2005 water
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- 作者：Le Van Sang
- 刊名：Journal of the Korean Physical Society
- 出版年：2016
- 出版时间：July 2016
- 年：2016
- 卷：69
- 期：1
- 页码：40-44
- 全文大小：812 KB
- 刊物主题：Physics, general; Theoretical, Mathematical and Computational Physics; Particle and Nuclear Physics;
- 出版者：Springer Netherlands
- ISSN：1976-8524
- 卷排序：69
文摘
Molecular dynamics simulations have been used to cool the simple liquid TPI4P/2005 water at 350 K to 100 K. We find that structural changes of the system cause dynamic and thermodynamic anomalies. A strong increase in the number of tetrahedral oxygen atoms and combinations of these atoms lead to water’s a phase transition from a simple liquid form into a supercooled one or ice at TI = 200 K. In the initial stage, small patches containing tetrahedral oxygen atoms connect together to yield large clusters. The rapid drop in the number of clusters and the speedy growth in the size of the largest cluster lead to water’s exhibiting anomalously dynamic behaviors at temperatures around 279 K. Our results also show that water is very stable in its supercooled or ice state, exhibiting no change in the mean squared displacement, light oscillation in the number of the clusters and in the size of the largest cluster.KeywordsTIP4P/2005 waterTetrahedral moleculesAnomalous propertiesMD simulation