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Understanding the impact of crystal lamellae organization on small molecule diffusion using a Monte Carlo approach

Published online by Cambridge University Press:  22 October 2020

Falk Hoffmann Open the ORCID record for Falk Hoffmann [Opens in a new window] ,
Rainhard Machatschek  and
Andreas Lendlein
Falk Hoffmann
Affiliation:
Institute of Biomaterial Science and Berlin-Brandenburg Center for Regenerative Therapies, Helmholtz-Zentrum Geesthacht, Kantstraße 55, 14513Teltow, Germany
Rainhard Machatschek
Affiliation:
Institute of Biomaterial Science and Berlin-Brandenburg Center for Regenerative Therapies, Helmholtz-Zentrum Geesthacht, Kantstraße 55, 14513Teltow, Germany
Andreas Lendlein*
Affiliation:
Institute of Biomaterial Science and Berlin-Brandenburg Center for Regenerative Therapies, Helmholtz-Zentrum Geesthacht, Kantstraße 55, 14513Teltow, Germany Institute of Chemistry, University of Potsdam, Karl-Liebknecht-Straße 24–25, 14476Potsdam, Germany
*
*Correspondence to: Andreas Lendlein E-mail: [email protected]
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Abstract

Many physicochemical processes depend on the diffusion of small molecules through solid materials. While crystallinity in polymers is advantageous with respect to structure performance, diffusion in such materials is difficult to predict. Here, we investigate the impact of crystal morphology and organization on the diffusion of small molecules using a lattice Monte Carlo approach. Interestingly, diffusion determined with this model does not depend on the internal morphology of the semi-crystalline regions. The obtained insight is highly valuable for developing predictive models for all processes in semi-crystalline polymers involving mass transport, like polymer degradation or drug release, and provide design criteria for the time-dependent functional behavior of multifunctional polymer systems.

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MRS Advances , Volume 5 , Issue 52-53: Nanoscale and Quantum Materials , 2020 , pp. 2737 - 2749
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Copyright
Copyright © The Author(s), 2020, published on behalf of Materials Research Society by Cambridge University Press

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