TEST OF EFFECTIVE PAIR POTENTIAL MODELS BY MOLECULAR-DYNAMICS SIMULATION ON LIQUID OCS

被引：14
|
作者：
SAMIOS, J [1 ]
STASSEN, H [1 ]
DORFMULLER, T [1 ]
机构：
[1] UNIV BIELEFELD, FAK CHEM PHYS CHEM 1, W-4800 BIELEFELD, GERMANY
来源：
CHEMICAL PHYSICS | 1992年 / 160卷 / 01期
关键词：
D O I：
10.1016/0301-0104(92)87089-R
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：
Molecular Dynamics simulation on liquid carbonyl sulphide has been used to develop a new effective atom-atom intermolecular potential in the form of a (12-6) Lennard-Jones equation. This model has been used to study thermodynamic properties, self-diffusion coefficients and intermolecular pair correlation functions at three thermodynamic states between 243 and 300 K.
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页码：33 / 39
页数：7
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