Binding potentials for vapour nanobubbles on surfaces using density functional theory

Abstract

We calculate density profiles of a simple model fluid in contact with a planar surface using density functional theory (DFT), in particular for the case where there is a vapour layer intruding between the wall and the bulk liquid. We apply the method of Hughes et al (2015 J. Chem. Phys. 142 074702) to calculate the density profiles for varying (specified) amounts of the vapour adsorbed at the wall. This is equivalent to varying the thickness h of the vapour at the surface. From the resulting sequence of density profiles we calculate the thermodynamic grand potential as h is varied and thereby determine the binding potential as a function of h. The binding potential obtained via this coarse-graining approach allows us to determine the disjoining pressure in the film and also to predict the shape of vapour nano-bubbles on the surface. Our microscopic DFT based approach captures information from length scales much smaller than some commonly used models in continuum mechanics.