文档介绍：Int. J. Mol. Sci. 2003, 4, 595-606
International Journal of
Molecular Sciences
ISSN 1422-0067
© 2003 by MDPI
s/
Thermodynamic, Structural and Transport Properties of
Lennard-Jones Liquid Systems. A Molecular Dynamics
Simulations of Liquid Helium, Neon, Methane and Nitrogen
N. Tchouar,1 M. Benyettou,1 F Ould Kadour2
1 Department of Chemitry, Faculty of Science, , . Box BP 1505 El Menaour, Oran-Algeria.
Fax: 21341420680. E-mail: ******@
2 Department of Physics, Faculty of Science, Univerity Abou-Bekr Belkaid of Tlemcen, Tlemcen-
Algeria.
Received: 12 May 2003 / Accepted: 14 October 2003 / Published: 4 December 2003
Abstract: Molecular dynamics calculations are carried out in order to find the properties of
Lennard Jones liquids in different state points of their phase diagram. The spherical shape
and the stability of the helium, neon, methane and nitrogen make the liquids easily
accessible to numerical simulation. Thermodynamic, structural, and transport properties are
studied pared with both experimental data and recent theoretical investigations. In
the present work, up to 22 state points are covered, some of which are near or at the triple
point. It will be shown that the classical approach leads to data that are in very good
agreement with experiments and other types of calculations. At high temperatures and low
densities, we observe a decrease in the uncertainties in the stress autocorrelation function by
increasing the number of iterations.
Keywords: Molecular Dynamics, Lennards-Jonnes Systems, Thermodynamic Properties,
Diffusion Coefficients, Shear Viscosity.
Introduction
The prediction of thermodynamic properties of liquids and mixtures is still an issue of interest in
simulation. The literature shows that these systems are widely investigated in both experimental and
theoretical ways [1-5]. X-rays scattering of liquid methane near the triple point (9