A determination of liquid–vapour interfacial properties for methanol using a linear-combination-based isotropic periodic sum

Abstract

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.

Keywords::

• methanol
• liquid–vapour interface
• molecular dynamics simulation
• long-range interaction
• linear-combination-based isotropic periodic sum method

Acknowledgements

This work was supported by Japan Society for the Promotion of Science (JSPS) Grants-in-Aid for Scientific Research (KAKENHI) Grant number 25820065.