Long-range dispersion effects on the water/vapor interface simulated using the most common models
Soft Condensed Matter
2016-12-13 v1
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.
Cite
@article{arxiv.1612.03296,
title = {Long-range dispersion effects on the water/vapor interface simulated using the most common models},
author = {Marcello Sega and Christoph Dellago},
journal= {arXiv preprint arXiv:1612.03296},
year = {2016}
}