Abstract
Cellulose-reinforced polypropylene bionanocomposites can show improved elastic properties over their pure polypropylene counterparts. We have used equilibrium and non-equilibrium molecular dynamics (MD) simulations to study the elastic properties of polypropylene bionanocomposite systems composed of cellulose nanofibrils (CNF), polypropylene (PP) matrix, and maleic anhydride (MAH) coupling agent. The components of the bionanocomposite were parametrized for compatibility with the AMBER14SB force fields. The elastic properties of pure PP systems converge for the chains with at least 20 monomers. The ratio of cellulose in CNF-PP bionanocomposites strongly affects their elastic properties. The elastic modulus of CNF-PP bionanocomposites shows small improvement when the adhesion between hydrophobic and hydrophilic components is facilitated by a MAH coupling agent. The results demonstrate how fully-atomistic MD simulations can be systematically used to evaluate the elastic properties of CNF-PP bionanocomposites and to make predictions that are in agreement with experiments.
| Original language | English |
|---|---|
| Article number | 3379 |
| Journal | Nanomaterials |
| Volume | 12 |
| Issue number | 19 |
| DOIs | |
| Publication status | Published - 27 Sept 2022 |
| MoE publication type | A1 Journal article-refereed |
Funding
We acknowledge funding from Business Finland (Grant No. 3767/31/2019) and the Academy of Finland’s Flagship Programme under Project Numbers 318890 and 318891 (Competence Center for Materials Bioeconomy, FinnCERES).
Keywords
- bionanocomposites
- elastic properties
- maleic anhydride
- molecular dynamics
- nanocellulose
- polypropylene
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