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.
Highlights
The prediction of thermodynamic properties of liquids and mixtures is still an issue of interest in simulation
We have reported data obtained by Sesé [3,12,27] from Monte-Carlo simulation involving Feynmann-Hibbs effective potential methods; Quadratic (QFH) and Gaussian(GFH) or the path-integral method (PIMC, Path-Integral Brownian Dynamics (PIBD), PIBC, MSPI)
Classical molecular dynamics simulation of Lennard Jones fluids is possible within different state point of the phase diagram
Summary
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 [1,2,3,4,5]. X-rays scattering of liquid methane near the triple point (90.7 K°) [6,7,8,9,10], and liquid nitrogen [11] were studied. New simulations with path-integral formalism have been conducted to obtain thermodynamic properties, and the quantum radial functions involving.
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