Chemical Physics
Volume 160, Issue 1 , 15 February 1992, Pages 33-39

Test of effective pair potential models by molecular dynamics simulation on liquid OCS

Jannis Samios

Hubert Stassen and Thomas Dorfmüller

Department of Chemistry, Physical-theoretical Chemistry, University of Athens, Athens, Greece
Fakultät für Chemie, Physikalische Chemie I, Universität Bielefeld, W-4800 Bielefeld, Germany

Received 14 June 1991.  Available online 24 January 2002.


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 thermodynamics states between 243 and 300 K.

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