Microstructure and dynamics of electrolyte solutions containing polyatomic ions by NMR relaxation and molecular dynamics simulation

被引：18

作者：

Chizhik, VI ^{[1
]}

Egorov, AV ^{[1
]}

Komolkin, AV ^{[1
]}

Vorontsova, AA ^{[1
]}

机构：

[1] St Petersburg State Univ, Inst Phys, St Petersburg 198504, Russia

来源：

JOURNAL OF MOLECULAR LIQUIDS | 2002年 / 98-9卷

关键词：

D O I：

10.1016/S0167-7322(01)00306-3

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：

The NMR relaxation method has been used for determing coordination numbers of oxygen-containing polyatomic ions in diamagnetic aqueous solutions. The results, obtained for 7 ions, make it possible to define the rules which govern the formation of ion hydration shells. Probably the developed model can be used for the estimation of results of quantum-chemical calculations and computer simulations. As an example, the molecular dynamics simulation of the sulfate dianion hydration shell has been analyzed. (C) 2002 Elsevier Science B.V. All rights reserved.

引用

页码：173 / 182

页数：10

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