Classical density-functional theory studies of fluid adsorption on nanopatterned planar surfaces
File(s)Revised_Manuscript.pdf (447.35 KB)
Accepted version
Author(s)
Yatsyshin, P
Kalliadasis, S
Type
Conference Paper
Abstract
This contribution is based on our talk at the BIRS Workshop on “Coupled Mathematical Models for Physical and Biological Nanoscale Systems and Their Applications”. Our aim here is to summarize and bring together recent advances in wetting of nanostructured surfaces, using classical density-functional theory (DFT). Classical DFT is an ab initio theoretical-computational framework with a firm foundation in statistical physics allowing us to systematically account for the fluid spatial inhomogeneity, as well as for the non-localities of intermolecular fluid-fluid and fluid-substrate interactions. The cornerstone of classical DFT, is to express the grand free energy of the system as a functional of its one-body density, thus generating a hierarchy of N-body correlation functions. Unconstrained minimization of a properly approximated free-energy functional with respect to the one-body density then yields the basic DFT equation. And since most macroscopic quantities of interest can often be cast as averages over a one-body distribution, this equation provides a very useful and accessible computational tool. Indeed, there has been a rapid growth of classical DFT applications across a broad variety of fields, including phase transitions in solutions of macromolecules, interfacial phenomena, and even nucleation. Here we attempt to give a taste of what simple equilibrium DFT models look like, and what they can and cannot capture, as far as wetting on chemically heterogeneous substrates is concerned. We review recent progress in the understanding of planar prewetting and interface unbending on such substrates and compute substrate-fluid interfaces and wetting isotherms.
Editor(s)
Bonilla, Luis
Kaxiras, Efthimios
Melnik, Roderick
Date Issued
2018-06-21
Date Acceptance
2018-06-01
Citation
Coupled Mathematical Models for Physical and Biological Nanoscale Systems and Their Applications, 2018, 232, pp.171-185
ISBN
9783319765983
Publisher
Springer
Start Page
171
End Page
185
Journal / Book Title
Coupled Mathematical Models for Physical and Biological Nanoscale Systems and Their Applications
Volume
232
Copyright Statement
© 2018 Springer.
Identifier
https://link.springer.com/chapter/10.1007%2F978-3-319-76599-0_10
Source
Workshop on Coupled Mathematical Models for Physical and Nanoscale Systems and their Applications
Subjects
Science & Technology
Physical Sciences
Nanoscience & Nanotechnology
Mathematics
Science & Technology - Other Topics
EQUATION-OF-STATE
PHASE-TRANSITIONS
WETTING FILMS
NONPLANAR
LIQUIDS
Publication Status
Published
Start Date
2016-08-28
Finish Date
2016-09-02
Coverage Spatial
Banff, AB, Canada
Date Publish Online
2018-06-21