Molecular dynamics study of water-acetonitrile mixtures

被引：77

作者：

Mountain, RD ^{[1
]}

机构：

[1] Natl Inst Stand & Technol, Phys & Chem Proper Div, Gaithersburg, MD 20899 USA

来源：

JOURNAL OF PHYSICAL CHEMISTRY A | 1999年 / 103卷 / 50期

关键词：

D O I：

10.1021/jp992305+

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 results of a molecular dynamics simulation study of water acetonitrile mixtures over the temperature range 297 - 415 K are reported. The emphasis is on the microheterogeneous structure present in these mixtures for compositions ranging from 0.1 - 0.9 mole fraction of water. The characterization of the microstructure is presented in terms of site-site pair correlation functions and in terms of the size and shape of water clusters and acetonitrile clusters.

引用

页码：10744 / 10748

页数：5

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