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Heterogeneous nucleation of polymorphs on polymer surfaces: polymer–molecule interactions using a heterogeneous dielectric solvation model

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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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Authors and Affiliations

  1. Department of Chemistry, University of Copenhagen, Universitetsparken 5, 2100, Copenhagen Ø, Denmark

    Nanna Wahlberg & Kurt V. Mikkelsen

  2. Department of Pharmacy, University of Copenhagen, Universitetsparken 2, 2100, Copenhagen Ø, Denmark

    Anders Ø. Madsen

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  1. Nanna Wahlberg
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  2. Anders Ø. Madsen
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  3. Kurt V. Mikkelsen
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Correspondence to Kurt V. Mikkelsen.

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This paper belongs to Topical Collection XIX - Brazilian Symposium of Theoretical Chemistry (SBQT2017)

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Wahlberg, N., Madsen, A.Ø. & Mikkelsen, K.V. Heterogeneous nucleation of polymorphs on polymer surfaces: polymer–molecule interactions using a heterogeneous dielectric solvation model. J Mol Model 24, 156 (2018). https://doi.org/10.1007/s00894-018-3657-0

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  • DOI: https://doi.org/10.1007/s00894-018-3657-0

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