Solvation of halogen ions in aqueous solutions at 500 K-600 K under 100 atm

doi:10.1088/1674-1056/24/12/123601

Abstract Structural properties of the pure water and halogen solutions at high temperatures and pressures are studied by using the molecular dynamics simulations and quantum molecular simulations. The related characters are calculated as functions of temperature and pressure. The results show that the hydrogen bonded networks become looser as temperature increases, with the collapse of the traditional tetrahedral structure. It is similar to the concentration-dependent collapse in the NaCl solutions. However, adding other halogen elements has no further effects on the already weakly bonded water molecules. At the phase changing points, the process of hydration is evident for the bigger ions, so that the bigger the ion is, the smaller a cluster is formed.

Keywords: water solution molecular dynamics simulation quantum chemical simulation high temperature and pressure

Received: 17 April 2015
Revised: 26 August 2015
Accepted manuscript online:

PACS:	36.20.Ey	(Conformation (statistics and dynamics))
	36.40.Sx	(Diffusion and dynamics of clusters)
	87.10.Tf	(Molecular dynamics simulation)

Fund: Project supported by the National Natural Science Foundation of China (Grand Nos. 11025524 and 11161130520), the National Basic Research Program of China (Grant No. 2010CB832903), and the European Commission's 7th Framework Programme (FP7-PEOPLE-2010-IRSES) (Grant No. 269131).

Corresponding Authors: Zhang Feng-Shou
E-mail: fszhang@bnu.edu.cn

Cite this article:

Shen Hao (申昊), Hao Ting (郝亭), Zhang Feng-Shou (张丰收) Solvation of halogen ions in aqueous solutions at 500 K-600 K under 100 atm 2015 Chin. Phys. B 24 123601

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Solvation of halogen ions in aqueous solutions at 500 K-600 K under 100 atm

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