中国物理B ›› 2015, Vol. 24 ›› Issue (12): 123601-123601.doi: 10.1088/1674-1056/24/12/123601

• ATOMIC AND MOLECULAR PHYSICS • 上一篇    下一篇

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

申昊a b, 郝亭a b, 张丰收a b c   

  1. a The Key Laboratory of Beam Technology and Material Modification of the Ministry of Education, College of Nuclear Science and Technology, Beijing Normal University, Beijing 100875, China;
    b Beijing Radiation Center, Beijing 100875, China;
    c Center of Theoretical Nuclear Physics, National Laboratory of the Heavy Ion Accelerator of Lanzhou, Lanzhou 730000, China
  • 收稿日期:2015-04-17 修回日期:2015-08-26 出版日期:2015-12-05 发布日期:2015-12-05
  • 通讯作者: Zhang Feng-Shou E-mail:fszhang@bnu.edu.cn
  • 基金资助:
    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).

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

Shen Hao (申昊)a b, Hao Ting (郝亭)a b, Zhang Feng-Shou (张丰收)a b c   

  1. a The Key Laboratory of Beam Technology and Material Modification of the Ministry of Education, College of Nuclear Science and Technology, Beijing Normal University, Beijing 100875, China;
    b Beijing Radiation Center, Beijing 100875, China;
    c Center of Theoretical Nuclear Physics, National Laboratory of the Heavy Ion Accelerator of Lanzhou, Lanzhou 730000, China
  • Received:2015-04-17 Revised:2015-08-26 Online:2015-12-05 Published:2015-12-05
  • Contact: Zhang Feng-Shou E-mail:fszhang@bnu.edu.cn
  • Supported by:
    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).

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摘要： 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.

关键词: water solution, molecular dynamics simulation, quantum chemical simulation, high temperature and pressure

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.

Key words: water solution, molecular dynamics simulation, quantum chemical simulation, high temperature and pressure

中图分类号:  (Conformation (statistics and dynamics))

  • 36.20.Ey
36.40.Sx (Diffusion and dynamics of clusters) 87.10.Tf (Molecular dynamics simulation)