Molecular Dynamics Simulation Studies of Benzene, Toluene, and p-Xylene in NpT Ensemble: Thermodynamic, Structural, and Dynamic Properties

Abstract

Department of Chemistry, Kyungsung University, Busan 608-736, KoreaReceived October 31, 2001In this paper we have presented the results of thermodynamic, structural, and dynamic properties of modelsystems for liquid benzene, toluene and p-xylene in an isobaric-isothermal (NpT) ensemble at 283.15, 303.15,323.15, and 343.15 K using molecular dynamics (MD) simulation. This work is initiated to compensate for ourprevious canonical (NVT) ensemble MD simulations [Bull. Kor. Chem. Soc. 2001, 23, 441] for the samesystems in which the calculated pressures were too low. The calculated pressures in the NpT ensemble MDsimulations are close to 1 atm and the volume of each system increases with increasing temperature. The firstand second peaks in the center of mass g(r) diminish gradually and the minima increase as usual for the threeliquids as the temperature increases. The three peaks of the site-site g