The influence of the liquid slab thickness on the planar vapor-liquid interfacial tension

TL;DR

This study investigates how the thickness of the liquid slab in molecular simulations affects the vapor-liquid interfacial tension, revealing a 1/S^3 scaling law and the significance of finite size effects.

Contribution

It demonstrates the impact of slab thickness on interfacial properties and establishes a quantitative relationship, extending understanding of finite size effects in molecular simulations.

Findings

Surface tension decreases with thinner slabs.

The effect scales with 1/S^3 of slab thickness.

A linear correlation between density and surface tension effects.

Abstract

One of the long standing challenges in molecular simulation is the description of interfaces. On the molecular length scale, finite size effects significantly influence the properties of the interface such as its interfacial tension, which can be reliably investigated by molecular dynamics simulation of planar vapor-liquid interfaces. For the Lennard-Jones fluid, finite size effects are examined here by varying the thickness of the liquid slab. It is found that the surface tension and density in the center of the liquid region decreases significantly for thin slabs. The influence of the slab thickness on both the liquid density and the surface tension is found to scale with 1/S^3 in terms of the slab thickness S, and a linear correlation between both effects is obtained. The results corroborate the analysis of Malijevsk\'y and Jackson, J. Phys.: Cond. Mat. 24: 464121 (2012), who recently detected an analogous effect for the surface tension of liquid nanodroplets.