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A computer simulation of stress transfer in carbon nanotube/polymer nanocomposites

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journal contribution
posted on 14.11.2018, 16:43 by Jiawei Zhao, Mo Song
The reinforcing efficiency or stress transfer of carbon nanotubes (CNT) on polymers in polymer/CNT composites mainly is controlled by the polymer-CNT interface. Enhancement of polymer-CNT interactions and interfacial crystallisation is as an important way for improvement of the reinforcement experimentally. However, it is not clear about the crystallisation and orientation of polymer chains on the CNT surface, and how the interfacial crystallisation layer affects the failure of the composite. In this work, poly(vinyl alcohol)/CNT nanocomposites was selected as an example and based on the molecular dynamics simulation, the crystallisation process, failure behaviour and stress transfer in poly(vinyl alcohol)/CNT nanocomposites were analysed. The crystallisation temperature of the polymer chains on the CNT surface is slightly higher than the bulk crystallisation temperature. CNT induced crystallisation can be divided into three stages: chain folding, orientating and growing on the CNT surface. A slower crack growth was observed in the interfacial crystallised polymer/CNT systems, compare to relative amorphous systems. The effect of the interfacial crystalline layer on stress transfer is similar as enhanced polymer-CNT interaction systems. The change of the polymer-CNT surficial energy to strain has been used to analyse the interfacial failure and the stress transfer.


The authors thank SABIC and EPSRC for providing funding for this work.



  • Aeronautical, Automotive, Chemical and Materials Engineering


  • Materials

Published in

Composites Part B: Engineering


ZHAO, J. and SONG, M., 2019. A Computer simulation of stress transfer in carbon nanotube/polymer nanocomposites. Composites Part B: Engineering, 163, pp. 236-242


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This paper was accepted for publication in the journal Composites Part B: Engineering and the definitive published version is available at

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