A simple model for the barrier properties of brushes with an arbitrary chain length distribution

Polymer brushes can form protective barriers on surfaces, reducing fouling and adsorption of foreign entities. Predicting how the properties of such surfaces depend on physical brush parameters has technological implications for the applications of these coatings. However, most theoretical models require in-depth knowledge or advanced mathematical and computational skills, which prevents their broad use. Here, we present a simple model extending the Alexander-De Gennes ansatz for arbitrary chain length distributions, allowing us to easily rationalize the effect of polydispersity, which is a feature of all realistic brushes. This model can predict the interaction of a brush with nanoparticles or an opposing wall, as demonstrated by good qualitative agreement with molecular dynamics simulations. An open-source Python implementation of our model is freely available on GitHub, and the model allows for efficient screening of brush designs to reach technological applications.

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Publication Details

Journal
The Journal of Chemical Physics
Published
2025-09-02
DOI
https://doi.org/10.1063/5.0285586
Primary Topic
Polymer Surface Interaction Studies
Type
article
Field-Weighted Citation Impact
0.00

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article

A simple model for the barrier properties of brushes with an arbitrary chain length distribution

Leon A. Smook, Stefano Angioletti‐Uberti, Sissi de Beer
The Journal of Chemical Physics
Polymer Surface Interaction Studies
article

A simple model for the barrier properties of brushes with an arbitrary chain length distribution

Leon A. Smook, Stefano Angioletti‐Uberti, Sissi de Beer
article en

Abstract

Polymer brushes can form protective barriers on surfaces, reducing fouling and adsorption of foreign entities. Predicting how the properties of such surfaces depend on physical brush parameters has technological implications for the applications of these coatings. However, most theoretical models require in-depth knowledge or advanced mathematical and computational skills, which prevents their broad use. Here, we present a simple model extending the Alexander-De Gennes ansatz for arbitrary chain length distributions, allowing us to easily rationalize the effect of polydispersity, which is a feature of all realistic brushes. This model can predict the interaction of a brush with nanoparticles or an opposing wall, as demonstrated by good qualitative agreement with molecular dynamics simulations. An open-source Python implementation of our model is freely available on GitHub, and the model allows for efficient screening of brush designs to reach technological applications.

The Journal of Chemical PhysicsVol. 163(9)
Imperial College London (GB), University of Twente (NL)
Nederlandse Organisatie voor Wetenschappelijk Onderzoek, Thomas Young Centre
Openalex Percentile: Top 78%
Polymer Surface Interaction Studies
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A simple model for the barrier properties of brushes with an arbitrary chain length distribution — Leon A. Smook, Stefano Angioletti‐Uberti, et al. · The Journal of Chemical Physics (2025) | TGRS Research Map | TGRS