Long-range dispersion effects on the water/vapor interface simulated using the most common models

TL;DR

This paper investigates how long-range dispersion forces affect water/vapor interface properties across common models, showing minimal differences in surface tension when long-range effects are included or cut off.

Contribution

It provides a comparative analysis of seven popular water models, highlighting the impact of long-range dispersion corrections on interfacial properties.

Findings

Differences in surface tension estimates are less than 2 mN/m across models.

Long-range dispersion effects have a minor impact on water/vapor interface properties.

Analytical corrections may not fully account for structural changes induced by long-range forces.

Abstract

The long-range contribution to dispersion forces is known to have a major impact on the properties of inhomogeneous fluids, and its correct treatment is increasingly recognized as being a necessary requirement to avoid cutoff-related artefacts. Although analytical corrections for quantities like the surface tension are known, these can not take into account the structural changes induced by the long-range contributions. Here, we analyze the interfacial properties of seven popular water models, comparing the results with the cut-off version of the dispersion potential. The differences in surface tension estimates are in all cases found to be less than 2 mN/m.