We performed molecular dynamics simulations of the methanol liquid-vapour interfacial systems for a wide temperature range of 200-350 K. The linear-combination-based isotropic periodic sum (LIPS) method was used for estimating Coulombic interactions of the systems. The temperature dependence of the liquid and vapour phase densities, surface thickness and surface tension using the LIPS method was almost equal to that of the Ewald sum method. The temperature dependence of the electrostatic potential profile using the LIPS method was very similar to that of the Ewald sum method. We conclude that the LIPS method provides a reasonable accuracy in determining the liquid-vapour interfacial properties of polar molecules for many temperature conditions.
ASJC Scopus subject areas
- 化学 (全般)