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Heterogeneous nucleation of polymorphs on polymer surfaces: polymer–molecule interactions using a Coulomb and van der Waals model

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Abstract

The nucleation processes of acetaminophen on poly(methyl methacrylate) and poly(vinyl acetate) have been investigated and the mechanisms of the processes are studied. This is achieved by a combination of theoretical models and computational investigations within the framework of a modified QM/MM method; a Coulomb–van der Waals model. We have combined quantum mechanical computations and electrostatic models at the atomistic level for investigating the stability of different orientations of acetaminophen on the polymer surfaces. Based on the Coulomb–van der Waals model, we have determined the most stable orientation to be a flat orientation, and the strongest interaction is seen between poly(vinyl acetate) and the molecule in a flat orientation in vacuum.

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Authors and Affiliations

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

    Nanna Wahlberg & Kurt V. Mikkelsen

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

    Anders Ø. Madsen

Authors
  1. Nanna Wahlberg
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  2. Anders Ø. Madsen
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  3. Kurt V. Mikkelsen
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Corresponding author

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 Coulomb and van der Waals model. J Mol Model 24, 155 (2018). https://doi.org/10.1007/s00894-018-3664-1

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  • DOI: https://doi.org/10.1007/s00894-018-3664-1

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