SURFACE TENSION PREDICTION FROM DENSITY PROFILE INFORMATION BY POLYATOMIC MOLECULAR DYNAMICS SIMULATIONS

摘要

Surface tension prediction of liquid-vapor interfaces of polyatomic fluids using traditional methods in molecular dynamics simulations has shown to be difficult due to the requirement of evaluating complex intermolecular potentials even though these methods provide accurate predictions. In addition, the traditional methods may only be performed during a simulation run. However, analytical techniques have recently been developed that determine surface tension by using the characteristics of the density profile of the interfacial region between the bulk liquid and vapor regions. Since these characteristics are a standard result of many liquid-vapor interfacial region simulations, these data may be used in a post-simulation analysis. One such method, excess free density integration (EFEDI), provides results from the post-simulation analysis, but the expansion from monatomic to polyatomic fluids is not straightforward [1].