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

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 differ...

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Bibliographic Details
Published in:Journal of molecular modeling 2018-07, Vol.24 (7), p.156-16, Article 156
Main Authors: Wahlberg, Nanna, Madsen, Anders Ø., Mikkelsen, Kurt V.
Format: Article
Language:English
Subjects:
Analgesics
Characterization and Evaluation of Materials
Chemistry
Chemistry and Materials Science
Computer Appl. in Life Sciences
Computer Applications in Chemistry
Dielectrics
Molecular chains
Molecular Medicine
Nucleation
Orientation
Original Paper
Polymers
Quantum mechanics
Solvation
Theoretical and Computational Chemistry
XIX - Brazilian Symposium of Theoretical Chemistry (SBQT2017)
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Summary: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.
ISSN:1610-2940
0948-5023
DOI:10.1007/s00894-018-3657-0