Mechanical Properties of Polypropylene–Cellulose Biocomposites: Molecular Dynamics Simulations Combined with Constant Strain Method

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Journal Title
Journal ISSN
Volume Title
A1 Alkuperäisartikkeli tieteellisessä aikakauslehdessä
Date
2023-01-22
Major/Subject
Mcode
Degree programme
Language
en
Pages
Series
Molecules, Volume 28, issue 3
Abstract
The use of biocomposites is increasing due to their recyclability, biodegradability, and decreased CO2 emission levels compared to pure polyolefin plastics. Furthermore, suitably engineered biocomposites can provide, for example, superior mechanical properties for various applications. However, the correlations between the atomic-level structure and mechanical properties of most biocomposites are not yet understood. Atomistic molecular dynamics (MD) simulations provide a powerful way to examine the atomic-level structure and mechanical properties of biocomposites. In this study, polypropylene–cellulose biocomposites were examined using maleic anhydride grafted polypropylene (PP-MAH) as a coupling agent. The biocomposites were studied with the Materials Studio program package and COMPASSII force field, using the constant strain approach for mechanical properties. The results were comparable to the experimental literature values, showing that that MD can be applied to study the atomic-level structure–property correlations of polypropylene–cellulose biocomposites.
Description
Funding Information: We acknowledge funding from Business Finland (Grant No. 3767/31/2019) and Academy of Finland’s Flagship Programme under Projects No. 318890 and 318891 (Competence Center for Materials Bioeconomy, FinnCERES. Publisher Copyright: © 2023 by the authors.
Keywords
biocomposites, cellulose, maleic anhydride, mechanical properties, molecular dynamics, polypropylene
Other note
Citation
Möttönen, N B & Karttunen, A J 2023, ' Mechanical Properties of Polypropylene–Cellulose Biocomposites: Molecular Dynamics Simulations Combined with Constant Strain Method ', Molecules, vol. 28, no. 3, 1115 . https://doi.org/10.3390/molecules28031115