An all-atom force field for liquid ethanol - Properties of ethanol-water mixtures

被引：26
|
作者：
MullerPlathe, F [1 ]
机构：
[1] ETH ZENTRUM,PHYS CHEM LAB,CH-8092 ZURICH,SWITZERLAND
来源：
MOLECULAR SIMULATION | 1996年 / 18卷 / 1-2期
关键词：
ethanol; ethanol-water mixtures; molecular dynamics simulations;
D O I：
10.1080/08927029608022358
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：
An all-atom model of ethanol is presented. It describes a number or properties of liquid ethanol in good agreement with experiment. It hi-is also been tested in conjunction with the simple-point-charge (SPC) water model. The calculated bulk properties of ethanol-water mixtures show reasonable agreement with experimental data where available.
引用
收藏
页码：133 / 143
页数：11
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