Long-Range Dispersion Effects on the Water/Vapor Interface Simulated Using the Most Common Models

Autor(en)

Marcello Sega, Christoph Dellago

Abstrakt

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(en)

Computergestützte Physik und Physik der Weichen Materie

Journal

The Journal of Physical Chemistry Part B: Condensed Matter, Materials, Surfaces, Interfaces & Biophysical

Band

121

Seiten

3798-3803

Anzahl der Seiten

6

ISSN

1520-6106

DOI

https://doi.org/10.1021/acs.jpcb.6b12437

Publikationsdatum

04-2017

Peer-reviewed

Ja

ÖFOS 2012

103015 Kondensierte Materie, 103029 Statistische Physik

Schlagwörter

ASJC Scopus Sachgebiete

Materials Chemistry, Surfaces, Coatings and Films, Physical and Theoretical Chemistry

Link zum Portal

https://ucrisportal.univie.ac.at/de/publications/e83fc02a-77c2-4ae3-81f8-9211f3832891