MD simulation of a NaCl solution in equimolar methanol-water mixture

被引：8

作者：

Hawlicka, E ^{[1
]}

Swiatla-Wojcik, D ^{[1
]}

机构：

[1] Tech Univ Lodz, Inst Appl Radiat Chem, PL-90924 Lodz, Poland

来源：

COMPUTERS & CHEMISTRY | 1998年 / 22卷 / 01期

关键词：

D O I：

10.1016/S0097-8485(97)00025-9

中图分类号：

O6 [化学];

学科分类号：

0703 ;

摘要：

Molecular dynamics simulations of the equimolar methanol-water mixture and NaCl solution in this binary solvent at room temperature have been performed. The solvent molecules have been described using three-site flexible models. The structural properties of the binary solvent and NaCl solution confirm the tendencies previously observed. Both ions are preferentially solvated by the methanol molecules, but this phenomenon vanishes gradually with increasing methanol concentration. (C) 1998 Elsevier Science Ltd. All rights reserved.

引用

页码：43 / 47

页数：5

共 23 条

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