中国科学院机构知识库网格
Chinese Academy of Sciences Institutional Repositories Grid
Solvation of halogen ions in aqueous solutions at 500 K-600 K under 100 atm

文献类型:期刊论文

作者Shen Hao1,2; Hao Ting1,2; Zhang Feng-Shou1,2,3
刊名CHINESE PHYSICS B
出版日期2015-12-01
卷号24页码:5
关键词water solution molecular dynamics simulation quantum chemical simulation high temperature and pressure
ISSN号1674-1056
DOI10.1088/1674-1056/24/12/123601
英文摘要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.
WOS关键词WATER-MOLECULES ; PHASE-DIAGRAM ; SIMULATIONS ; DYNAMICS ; TEMPERATURE ; PRESSURE ; HYDRATION ; DENSITY ; AMBIENT ; ORDER
资助项目National Natural Science Foundation of China[11025524] ; National Natural Science Foundation of China[11161130520] ; National Basic Research Program of China[2010CB832903] ; European Commission[269131]
WOS研究方向Physics
语种英语
WOS记录号WOS:000366977800020
出版者IOP PUBLISHING LTD
资助机构National Natural Science Foundation of China ; National Basic Research Program of China ; European Commission
源URL[http://119.78.100.186/handle/113462/41282]  
专题中国科学院近代物理研究所
通讯作者Zhang Feng-Shou
作者单位1.Beijing Normal Univ, Coll Nucl Sci & Technol, Minist Educ, Key Lab Beam Technol & Mat Modificat, Beijing 100875, Peoples R China
2.Beijing Radiat Ctr, Beijing 100875, Peoples R China
3.Ctr Theoret Nucl Phys, Natl Lab Heavy Ion Accelerator Lanzhou, Lanzhou 730000, Peoples R China
推荐引用方式
GB/T 7714
Shen Hao,Hao Ting,Zhang Feng-Shou. Solvation of halogen ions in aqueous solutions at 500 K-600 K under 100 atm[J]. CHINESE PHYSICS B,2015,24:5.
APA Shen Hao,Hao Ting,&Zhang Feng-Shou.(2015).Solvation of halogen ions in aqueous solutions at 500 K-600 K under 100 atm.CHINESE PHYSICS B,24,5.
MLA Shen Hao,et al."Solvation of halogen ions in aqueous solutions at 500 K-600 K under 100 atm".CHINESE PHYSICS B 24(2015):5.

入库方式: OAI收割

来源:近代物理研究所

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