Loughborough University
Browse
1904.06497v1.pdf (662.64 kB)

Binding potentials for vapour nanobubbles on surfaces using density functional theory

Download (662.64 kB)
journal contribution
posted on 2019-04-30, 08:22 authored by Hanyu Yin, David SibleyDavid Sibley, Andrew ArcherAndrew Archer
We calculate one-body 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 \emph{et al.}\ [J.\ Chem.\ Phys.\ {\bf 142}, 074702 (2015)] 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.

Funding

DNS acknowledges support via EPSRC grant number EP/R006520/1.

History

School

  • Science

Department

  • Mathematical Sciences

Citation

YIN, H., SIBLEY, D.N. and ARCHER, A.J., 2019. Binding potentials for vapour nanobubbles on surfaces using density functional theory. Journal of Physics: Condensed Matter, 31 (31), 315102.

Publisher

© IOP Publishing

Version

  • AM (Accepted Manuscript)

Publisher statement

This is an author-created, un-copyedited version of an article published in Journal of Physics: Condensed Matter. IOP Publishing Ltd is not responsible for any errors or omissions in this version of the manuscript or any version derived from it. The Version of Record is available online at https://doi.org/10.1088/1361-648X/ab18e8.

Acceptance date

2019-04-12

Publication date

2019-05-17

eISSN

1361-648X

Language

  • en