Long-Range Dispersion Effects on the Water/Vapor Interface Simulated Using the Most Common Models
- Author(s)
- Marcello Sega, Christoph Dellago
- 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 artifacts. Although analytical corrections for quantities like the surface tension are known, these cannot 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 cutoff version of the dispersion potential. The differences in surface tension estimates are in all cases found to be less than 2 mN/m.
- Organisation(s)
- Computational and Soft Matter Physics
- Journal
- The Journal of Physical Chemistry Part B: Condensed Matter, Materials, Surfaces, Interfaces & Biophysical
- Volume
- 121
- Pages
- 3798-3803
- No. of pages
- 6
- ISSN
- 1520-6106
- DOI
- https://doi.org/10.1021/acs.jpcb.6b12437
- Publication date
- 04-2017
- Peer reviewed
- Yes
- Austrian Fields of Science 2012
- 103015 Condensed matter, 103029 Statistical physics
- Keywords
- ASJC Scopus subject areas
- Materials Chemistry, Surfaces, Coatings and Films, Physical and Theoretical Chemistry
- Portal url
- https://ucris.univie.ac.at/portal/en/publications/longrange-dispersion-effects-on-the-watervapor-interface-simulated-using-the-most-common-models(e83fc02a-77c2-4ae3-81f8-9211f3832891).html