Dispersion Corrections to Forces at Planar Surfaces
(English)Manuscript (preprint) (Other academic)
It is known that a cutoff on the van der Waals interactions in molecular dy- namics simulations of systems containing a surface (gas/liquid for instance) may cause substantial changes in the densities of the different parts of the system. In order to make the density independent of the cutoff, we have calculated forces from continuum integrations and added them to the forces calculated in a molecular dynamics program. These corrections compensate for the lack of long range interactions and exert a pressure on the system that may be several hundred bars. We show here that inclusion of such corrections makes the density profile independent of the cutoff. This makes it possible to calculate a surface tension that is independent of the cutoff.
IdentifiersURN: urn:nbn:se:kth:diva-187461OAI: oai:DiVA.org:kth-187461DiVA: diva2:930353
QC 201605232016-05-232016-05-232016-05-23Bibliographically approved