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Coto B.,Surface Physics and Technology Unit | Antia I.,Surface Physics and Technology Unit | Barriga J.,Surface Physics and Technology Unit | Blanco M.,Surface Physics and Technology Unit | Sarasua J.-R.,University of the Basque Country
Computational Materials Science | Year: 2013

A molecular modelling approach is used to study the interfacial interactions of epoxy/carbon nanotube nanocomposites. The influence of the geometrical characteristics of the carbon nanotubes (CNTs), i.e. tube length, diameter and chirality, on the interfacial interactions of the nanotube-polymer nanocomposite is analyzed by means of pull-out simulations. The results show how the length of the model of CNTs used has a strong influence on the interfacial shear strength calculations while the influence of the radius and chirality is small. The combination of the molecular modelling approach with shear lag theory allows to predict the value of the shear modulus of the matrix at the interface and the effective shear transfer distance. © 2013 Elsevier B.V. All rights reserved.

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