Simulation of molecular diffusion in liquids taking into account rotational degrees of freedom

被引：0
|
作者：
Dubrovin, AA [1 ]
Rudyak, VY [1 ]
Kharlamov, GV [1 ]
机构：
[1] Novosibirsk State Architecture & Bldg Univ, Novosibirsk, Russia
来源：
RUSSIAN JOURNAL OF PHYSICAL CHEMISTRY | 2002年 / 76卷 / 05期
关键词：
D O I：
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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 self-diffusion coefficients of liquid benzene were calculated in wide temperature and pressure ranges by the method of molecular dynamics with the use of the model of absolutely rough elastic spheres. The calculation results were in fairly close agreement with the experimental data. Taking into account rotational degrees of freedom of the molecules under consideration was shown to be essential. The Chandler correlation used for this purpose in the literature was found to be inapplicable at high medium pressures.
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页码：767 / 772
页数：6
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