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arXiv · 1612.03296

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

Marcello Sega·Christoph Dellago
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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.

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Marcello Sega, Christoph Dellago. 2016-12-10. Long-range dispersion effects on the water/vapor interface simulated using the most common models. https://arxiv.org/abs/1612.03296

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