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.