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

International Journal of Molecular Sciences

关键词: Molecular Dynamics;    Lennards-Jonnes Systems;    Thermodynamic Properties;    Diffusion Coefficients;    Shear Viscosity;   

DOI  :  10.3390/i4120595

来源: DOAJ

【 摘 要 】

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 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.

【 授权许可】

Unknown