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

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.

preprint2016arXivOpen access
Marcello SegaChristoph Dellago
cond-mat.soft
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Open access2 authors1 topic
Imported metadata coverageMissing code, dataset, citation and institution fields are tracked without dominating the paper.Details
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Marcello SegaChristoph Dellago

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