A molecular dynamics calculation of the fluctuation structure in the diatomic fluids around the critical points

Abstract

The principle of corresponding state on the fluctuation structure, which is the spatial distribution of various clusters of molecules caused by density fluctuations, in supercritical states around the critical points has been investigated. In this paper, we performed Molecular Dynamics (MD) simulation to extract the fluctuation structure around the critical points of 2-Center-Lennard-Jones (2CLJ) fluids, whose characteristics change by their molecular elongations. First, we indentified some critical points of 2CLJ fluids with comparatively shorter elongations applying Lotfi's function, which correctly describes the liquid-vapor coexistence line of Lennard-Jones (LJ) fluid, and successfully defined each critical point. Next, two methods were applied in the estimation of the fluctuation structure: one is the evaluation of the dispersion of the number of molecules at a certain domain, and the other is the calculation of static structure factor. As a result, in 2CLJ fluids which have shorter molecular elongations comparatively, the principle of corresponding state is satisfied because of the small differences in the fluctuation structures extracted in the present two methods. On the other hand, some results imply that the fluctuation may decrease in 2CLJ fluids which have the longer molecular elongations although more accurate evaluation of the critical points in those fluids is necessary for the further investigation.

Keywords

• molecular dynamics
• supercritical state
• fluctuation
• diatomic fluid
• principle of corresponding state