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

作     者：申昊 郝亭 张丰收 

作者机构：The Key Laboratory of Beam Technology and Material Modification of the Ministry of EducationCollege of Nuclear Science and Technology Beijing Normal University Beijing Radiation Center Center of Theoretical Nuclear Physics National Laboratory of the Heavy Ion Accelerator of Lanzhou 

出 版 物：《Chinese Physics B》 (中国物理B（英文版）)

年 卷 期：2015年第24卷第12期

页      面：298-302页

核心收录：

学科分类：081704[工学-应用化学] 07[理学] 070304[理学-物理化学(含∶化学物理)] 08[工学] 0817[工学-化学工程与技术] 0805[工学-材料科学与工程（可授工学、理学学位）] 0703[理学-化学] 0704[理学-天文学] 

基　　金：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) the European Commission’s 7th Framework Programme(FP7-PEOPLE-2010-IRSES)(Grant No.269131) 

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

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 Na Cl solutions. However, adding other halogen elements has no further effects on the already weakly bonded water *** 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.