Atomistic investigation of the interfacial mechanical characteristics of carbon nanotube reinforced epoxy composite. (August 2015)

• Record Type: Journal Article
• Authors: Xiong, Q.L.; Meguid, S.A.
• Is Part Of: European polymer journal. Volume 69(2015:Aug.)
• Page Start: 1
• Page End: 15
• Publication Date: 2015-08
• Subjects: Carbon nanotube -- Epoxy nanocomposite -- Interfacial mechanical characteristics -- Molecular dynamics; Polymers -- Periodicals; Polymerization -- Periodicals; Polymères -- Périodiques; Polymérisation -- Périodiques; Polymerization; Polymers; Periodicals; Electronic journals; 547.705
• DOI: 10.1016/j.eurpolymj.2015.05.006
• Languages: English
• ISSNs: 0014-3057

Abstract

Graphical abstract: Highlights: Load transfer in nanocomposites is governed by the interface strength. Investigated the interface strength of CNT–epoxy composites using pull-out tests and MD. The work reveals that the ISS is governed by the geometry of the CNT. The cut-off distance of the L-J has a marginal effect on ISS. Incorporation of an end cap in the pull-out test leads to a greater pull-out peaks. Abstract: In this work, we investigate the interfacial mechanical characteristics of carbon nanotube (CNT) reinforced epoxy composite using molecular dynamics (MD) simulations. The MD simulations were carried out by developing two pull-out models; namely, the displacement-load model and the velocity-load model. The second-generation force field – polymer consistent force field (PCFF) – is used in the current MD simulations. The effects of various parameters, such as epoxy density, length and diameter of a CNT, the CNT–epoxy interfacial thickness, LJ cut-off distance and capping conditions of a CNT on the interfacial mechanical characteristics have also been investigated and discussed. The results from the present pull-out model, which are validated with earlier studies, reveal that (i) the interfacial shear strength (ISS) of the CNT-reinforced epoxy composite is improved with the increase in the epoxy density, (ii) the ISS of the CNT-reinforced epoxy composite decreases with the increase in the values of length and diameter of a CNT, and the thickness of CNT–epoxy matrix interface, (iii) the LJ cut-off distance has marginal effect on the ISS and the pull-out force of CNT, and (iv) incorporation of an end cap in the simulations results high initial pull-out peaks, which well correlate with the experimental findings.