Film swelling and contaminant adsorption at polymer coated surfaces: Insights from density functional theory

Designing coatings and films that can protect surfaces is important in a wide variety of applications from corrosion prevention to anti-fouling. These systems are challenging from a modeling perspective because they are invariably multicomponent, which quickly leads to an expansive design space. At...

Full description

Saved in:
Bibliographic Details
Published in:The Journal of chemical physics 2024-09, Vol.161 (11)
Main Authors: Frink, Laura J. Douglas, van Swol, Frank, Malanoski, Anthony P., Petsev, Dimiter N.
Format: Article
Language:English
Subjects:
Adsorption
Antifouling coatings
Contaminants
Corrosion prevention
Corrosion rate
Density functional theory
Liquid chromatography
Liquid phases
Molecular interactions
Parameters
Polymer coatings
Polymer films
Polymers
Solvents
Substrates
Surface chemistry
Citations: Items that this one cites
Online Access:Get full text
Tags: Add Tag
No Tags, Be the first to tag this record!
Description
Summary:Designing coatings and films that can protect surfaces is important in a wide variety of applications from corrosion prevention to anti-fouling. These systems are challenging from a modeling perspective because they are invariably multicomponent, which quickly leads to an expansive design space. At a minimum, the system has a substrate, a film (often composed of a polymeric material), a ubiquitous carrier solvent, which may be either a vapor or liquid phase, and one or more contaminants. Each component has an impact on the effectiveness of coating. This paper focuses on films that are used as a barrier to surface contamination, but the results also extend to surface coatings that are designed to extract a low density species from the fluid phase as in liquid chromatography. A coarse-grained model is developed using Yukawa potentials that encompasses both repulsive and attractive interactions among the species. Classical density functional theory calculations are presented to show how contaminant adsorption is controlled by the molecular forces in the system. Two specific vectors through the parameter space are considered to address likely experimental manipulations that change either the solvent or the polymer in a system. We find that all the adsorption results can be unified by considering an appropriate combination of molecular parameters. As a result, these calculations provide a link between molecular interactions and film performance and may serve to guide the rational design of films.
ISSN:0021-9606
1089-7690
1089-7690
DOI:10.1063/5.0225085