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Polymers 2017, 9(10), 548; https://doi.org/10.3390/polym9100548

Atomistic Molecular Dynamics Simulations of the Initial Crystallization Stage in an SWCNT-Polyetherimide Nanocomposite

1
Institute of Macromolecular Compounds, Russian Academy of Sciences, Bol’shoi pr. 31 (V.O.), St. Petersburg 199004, Russia
2
Theory of Polymers and Soft Matter Group, Technische Universiteit Eindhoven, P.O. Box 513, 5600 MB Eindhoven, The Netherlands
3
Department of Applied Physical Sciences, University of North Carolina at Chapel Hill, Murray Hall 1113, 121 South Road, Chapel Hill, NC 27599-3050, USA
4
Materials Science and Technology Centre, University of Perugia, Loc. Pentima, 4, 05100 Terni, Italy
*
Author to whom correspondence should be addressed.
Received: 22 September 2017 / Revised: 13 October 2017 / Accepted: 19 October 2017 / Published: 24 October 2017
(This article belongs to the Special Issue Polymer Nanocomposites)
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Abstract

Crystallization of all-aromatic heterocyclic polymers typically results in an improvement of their thermo-mechanical properties. Nucleation agents may be used to promote crystallization, and it is well known that the incorporation of nanoparticles, and in particular carbon-based nanofillers, may induce or accelerate crystallization through nucleation. The present study addresses the structural properties of polyetherimide-based nanocomposites and the initial stages of polyetherimide crystallization as a result of single-walled carbon nanotube (SWCNT) incorporation. We selected two amorphous thermoplastic polyetherimides ODPA-P3 and aBPDA-P3 based on 3,3′,4,4′-oxydiphthalic dianhydride (ODPA), 2,3′,3,4′-biphenyltetracarboxylic dianhydride (aBPDA) and diamine 1,4-bis[4-(4-aminophenoxy)phenoxy]benzene (P3) and simulated the onset of crystallization in the presence of SWCNTs using atomistic molecular dynamics. For ODPA-P3, we found that the planar phthalimide and phenylene moieties show pronounced ordering near the CNT (carbon nanotube) surface, which can be regarded as the initial stage of crystallization. We will discuss two possible mechanisms for ODPA-P3 crystallization in the presence of SWCNTs: the spatial confinement caused by the CNTs and π–π interactions at the CNT-polymer matrix interface. Based on our simulation results, we propose that ODPA-P3 crystallization is most likely initiated by favorable π–π interactions between the carbon nanofiller surface and the planar ODPA-P3 phthalimide and phenylene moieties. View Full-Text
Keywords: polyetherimides; crystallization; molecular dynamics; nanocomposite; π–π interactions polyetherimides; crystallization; molecular dynamics; nanocomposite; π–π interactions
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This is an open access article distributed under the Creative Commons Attribution License which permits unrestricted use, distribution, and reproduction in any medium, provided the original work is properly cited (CC BY 4.0).

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Nazarychev, V.M.; Larin, S.V.; Lyulin, A.V.; Dingemans, T.; Kenny, J.M.; Lyulin, S.V. Atomistic Molecular Dynamics Simulations of the Initial Crystallization Stage in an SWCNT-Polyetherimide Nanocomposite. Polymers 2017, 9, 548.

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