Volume 6, Issue 3 (2022)
IQBQ 2022, 6(3): 29-39 |
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foroutan S, asadinezhad A. Molecular Simulation of Poly (2-oxazoline) Adsorption on Graphene Nanosheet. IQBQ 2022; 6 (3) :29-39
URL: http://arcpe.modares.ac.ir/article-38-63393-en.html
URL: http://arcpe.modares.ac.ir/article-38-63393-en.html
1- Isfahan University of Technology
2- Isfahan University of Technology ,asadinezhad@cc.iut.ac.ir
2- Isfahan University of Technology ,
Abstract: (898 Views)
Research subject: Poly (2-oxazoline) (PEOX) polymers are a family of synthetic macromolecules with biodegradable and biocompatible features. They resemble polypeptides in structure and therefore, have recently taken put to use in drug delivery. Nonetheless, these polymers suffer from relatively low thermal and mechanical performance and thus are reinforced with nanoparticles as nanocomposites. The molecular details of the reinforcement mechanism of PEOX have not yet been elucidated.
Research approach: This research work was done to reach an understanding on interaction of 2-oxazoline-based polymers with 2D nanoscale reinforcements and to shed light on the mechanism of reinforcing the respective nanocomposites. To this end, conformation and dynamics of poly (2-ethyl-2-oxazoline), as a known representative member of this family, near a functionalized graphene nanosheet were studied via classical molecular dynamics for a period of 10 ns. The effects of various temperatures and polymer chain lengths on polymer conformation and dynamics were assessed.
Main results: Molecular dynamics snapshots exhibited effective interaction of the polymer chain with the graphene nanosheet leading to adsorption, whereby conformation and dynamics of the chain underwent transition. The adsorbed polymer chain adopted a flat, folded arrangement parallel with the graphene plane. Also, the gyration radius was found to increase, when the polymer chain approached the graphene nanosheet. Pair correlation function curves revealed that the adsorption correlation length was on the order of the repeating unit end-to-end distance. Mean-square-displacement of the polymer chain decreased as it moved towards graphene. An increase in temperature led to a change in structure and dynamics of the adsorbed polymer chain.
Research approach: This research work was done to reach an understanding on interaction of 2-oxazoline-based polymers with 2D nanoscale reinforcements and to shed light on the mechanism of reinforcing the respective nanocomposites. To this end, conformation and dynamics of poly (2-ethyl-2-oxazoline), as a known representative member of this family, near a functionalized graphene nanosheet were studied via classical molecular dynamics for a period of 10 ns. The effects of various temperatures and polymer chain lengths on polymer conformation and dynamics were assessed.
Main results: Molecular dynamics snapshots exhibited effective interaction of the polymer chain with the graphene nanosheet leading to adsorption, whereby conformation and dynamics of the chain underwent transition. The adsorbed polymer chain adopted a flat, folded arrangement parallel with the graphene plane. Also, the gyration radius was found to increase, when the polymer chain approached the graphene nanosheet. Pair correlation function curves revealed that the adsorption correlation length was on the order of the repeating unit end-to-end distance. Mean-square-displacement of the polymer chain decreased as it moved towards graphene. An increase in temperature led to a change in structure and dynamics of the adsorbed polymer chain.
Article Type: Original Research |
Subject:
nano-composite
Received: 2022/08/6 | Accepted: 2022/12/31 | Published: 2022/12/31
Received: 2022/08/6 | Accepted: 2022/12/31 | Published: 2022/12/31
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