1.
J Chem Phys
; 152(13): 134501, 2020 Apr 07.
Article
in English
| MEDLINE
| ID: mdl-32268761
ABSTRACT
Liquid-vapor coexistence is calculated via molecular dynamics for a variety of parallelepiped shaped molecules. Models are constructed as an array of tangential hard spheres interacting with an attractive square-well potential. Each shape is formed by varying the number of spheres in their three sides. The initial density of the system is chosen close to the critical density of a SW fluid to obtain an equilibrated liquid-vapor coexistence curve by the process of spinodal decomposition. A pattern that relates the geometry of the molecular models and the existence or non-existence of a liquid-vapor orthobaric curve is shown.