Hydration and association of alkaline earth metal chloride aqueous solution under supercritical condition

被引：22

作者：

Zhu, Y ^{[1
]}

Lu, XH ^{[1
]}

Ding, H ^{[1
]}

Wang, YR ^{[1
]}

机构：

[1] Nanjing Univ Technol, Dept Chem Engn, Nanjing 210009, Peoples R China

来源：

MOLECULAR SIMULATION | 2003年 / 29卷 / 12期

关键词：

hydration; association; microstructure; alkaline earth metal; supercritical;

D O I：

10.1080/0892702031000121824

中图分类号：

O64 [物理化学（理论化学）、化学物理学];

学科分类号：

070304 ; 081704 ;

摘要：

Molecular dynamics method is used to simulate alkaline earth metal (magnesium, calcium, strontium and barium) chloride aqueous solution under ambient and supercritical condition. The Aqvist's potential is taken due to its complete coverage and good results. SPC/E model is used to describe the interaction of water molecules. Ion association under supercritical condition is studied in view of the microstructure of solution. The results of simulation indicate that the solvent-separated ion pair is the main association pattern in dilute magnesium chloride solution and the microstructure of alkaline earth metal aqueous solution is a synergistic action of hydration and association.

引用

页码：767 / 772

页数：6

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