Thermodynamic, Structural and Transport Properties of Lennard-Jones Liquid Systems. A Molecular Dynamics Simulations of Liquid Helium, Neon, Methane and Nitrogen

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. Therm...

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Bibliographic Details
Published in:International journal of molecular sciences 2003-12, Vol.4 (12), p.595-606
Main Authors: Tchouar, N., Benyettou, M., Kadour, F. Ould
Format: Article
Language:English
Subjects:
Diffusion Coefficients
Helium
Investigations
Lennards-Jonnes Systems
Molecular Dynamics
Neon
Nitrogen
Shear Viscosity
Simulation
Thermodynamic Properties
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Summary: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 and compared 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.
ISSN:1422-0067
1661-6596
1422-0067
DOI:10.3390/i4120595