Calculations of the structural parameters of aqueous solutions of propanol by the Monte Carlo method

被引：1

作者：

Atamas', A. A. ^{[1
]}

Atamas', N. A. ^{[1
]}

Bulavin, L. A. ^{[1
]}

机构：

[1] Taras Shevchenko Kiev Natl Univ, Kiev, Ukraine

来源：

RUSSIAN JOURNAL OF PHYSICAL CHEMISTRY A | 2009年 / 83卷 / 05期

关键词：

INTERMOLECULAR POTENTIAL FUNCTIONS; MOLECULAR-DYNAMICS; WATER; METHANOL; RELAXATION; LIQUIDS;

D O I：

10.1134/S003602440905015X

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：

Aqueous solutions of propanol were systematically studied by the Monte Carlo method over a wide concentration range at 273 K. The radial distribution functions were calculated and analyzed. This allowed us to perform a detailed analysis of changes in the local structure in the propanol-water system as the content of the alcohol in water increased.

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页码：763 / 770

页数：8

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