MD simulations of water-organic solvent mixtures

被引：0
|
作者：
Hawlicka, E
机构：
来源：
POLISH JOURNAL OF CHEMISTRY | 1996年 / 70卷 / 07期
关键词：
simulation; liquids; mixtures; aqueous solutions; intermolecular potentials; hydrogen bond;
D O I：
暂无
中图分类号：
O6 [化学];
学科分类号：
0703 ;
摘要：
Molecular Dynamics simulations of aqueous solutions of organic solvents have been briefly reviewed. Some details of the simulation procedure have been shortly discussed and those, which may affect the simulation results, have been stressed. The most important models of water and of organic solvents are summarized. The results of MD simulations of mixtures of water with methanol, tert-butanol, acetonitrile and DMSO are shown.
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页码：821 / 837
页数：17
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