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Polymers 2018, 10(11), 1245; https://doi.org/10.3390/polym10111245

Structural Ordering in SWCNT-Polyimide Nanocomposites and Its Influence on Their Mechanical Properties

1
Institute of Macromolecular Compounds, Russian Academy of Sciences, St. Petersburg 199004, Russia
2
Faculty of Physics, St. Petersburg State University, Petrodvorets, St. Petersburg 198504, Russia
3
Theory of Polymers and Soft Matter Group and Center for Computational Energy Research, Department of Applied Physics, Technische Universiteit Eindhoven, PO Box 513, 5600 MB Eindhoven, The Netherlands
*
Author to whom correspondence should be addressed.
Received: 23 October 2018 / Revised: 6 November 2018 / Accepted: 7 November 2018 / Published: 10 November 2018
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Abstract

Using fully-atomistic models, tens-microseconds-long molecular-dynamic modelling was carried out for the first time to simulate the kinetics of polyimides ordering induced by the presence of single-walled carbon nanotube (SWCNT) nanofillers. Three polyimides (PI) were considered with different dianhydride fragments, namely 3,3′,4,4′-biphenyltetracarboxylic dianhydride (BPDA), 2,3′,3,4′-biphenyltetracarboxylic dianhydride (aBPDA), and 3,3′,4,4′-oxidiphthalic dianhydride (ODPA) and same diamine 1,4-bis[4-(4-aminophenoxy)phenoxy]benzene (diamine P3). Both crystallizable PI BPDA-P3 and two amorphous polyimides ODPA-P3 and aBPDA-P3 reinforced by SWCNTs were studied. The structural properties of the nanocomposites at temperature close to the bulk polymer melting point were studied. The mechanical properties were determined for the nanocomposites cooled down to the glassy state. It was found that the SWCNT nanofiller initiates’ structural ordering not only in the crystallizable BPDA-P3 but also in the amorphous ODPA-P3 samples were in agreement with previously obtained experimental results. Two stages of the structural ordering were detected in the presence of SWCNTs, namely the orientation of the planar moieties followed by the elongation of whole polymer chains. The first type of local ordering was observed on the microsecond time scale and did not lead to the change of the mechanical properties of a polymer binder in considered nanocomposites. At the end of the second stage, both BPDA-P3 and ODPA-P3 PI chains extended completely along the SWCNT surface, which in turn led to enhanced mechanical characteristics in their glassy state. View Full-Text
Keywords: polyimides; structural ordering; crystallization; mechanical properties; nanocomposites; molecular dynamics polyimides; structural ordering; crystallization; mechanical properties; nanocomposites; molecular dynamics
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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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Larin, S.V.; Nazarychev, V.M.; Dobrovskiy, A.Y.; Lyulin, A.V.; Lyulin, S.V. Structural Ordering in SWCNT-Polyimide Nanocomposites and Its Influence on Their Mechanical Properties. Polymers 2018, 10, 1245.

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