PREFERENTIAL SOLVATION OF CL- IN BINARY EQUIMOLECULAR WATER-METHANOL MIXTURES - A MONTE-CARLO SIMULATION

被引：14

作者：

GALERA, S ^{[1
]}

LLUCH, JM ^{[1
]}

OLIVA, A ^{[1
]}

BERTRAN, J ^{[1
]}

机构：

[1] UNIV AUTONOMA BARCELONA,DEPT QUIM,E-08193 BARCELONA,SPAIN

来源：

JOURNAL OF THE CHEMICAL SOCIETY-FARADAY TRANSACTIONS | 1992年 / 88卷 / 24期

关键词：

D O I：

10.1039/ft9928803537

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：

Two Monte Carlo simulations of Cl solvation in equimolecular solvent mixtures containing 64 water molecules and 64 methanol molecules, and 128 water molecules and 128 methanol molecules, respectively, have been carried out making use of the Metropolis algorithm. Energy and structural analysis of the generated configurations after equilibration clearly show that Cl- is preferentially solvated by water, in good agreement with the experimental results.

引用

页码：3537 / 3540

页数：4

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