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Updated: Feb 9, 2026

Application of a Coupling Agent to Improve the Dielectric Properties of Polymer-Based Nanocomposites
Published on: September 19, 2020
Heterogeneous nucleation of polymorphs on polymer surfaces: polymer-molecule interactions using a heterogeneous
Nanna Wahlberg1, Anders Ø Madsen2, Kurt V Mikkelsen3
1Department of Chemistry, University of Copenhagen, Universitetsparken 5, 2100, Copenhagen Ø, Denmark.
Abstract:
We have investigated the mechanism of the nucleation of acetaminophen on poly(methyl-methacrylate) and poly(vinyl-acetate) utilizing a combination of quantum mechanical computations and electrostatic models. We have used a heterogeneous dielectric solvation model to determine the stability of different orientations of acetaminophen on polymer surfaces. We find that for the nucleation of acetaminophen on the polymer surfaces in vacuum, the most stable orientation is a flat orientation. For the nucleation process in solution where acetaminophen and the polymer surface are surrounded by a solvent, we find that the heterogeneous dielectric solvation model predicts that a sideways orientation is the most stable orientation.
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