Interfacial properties of 3D metallic carbon nanostructures (T6 and T14)-reinforced polymer nanocomposites: A molecular dynamics study.

Herein, the interfacial properties of new three-dimensional (3D) configurations of metallic carbon, namely T6 and T14, incorporated to different polymer matrices (T6 and T14@polymers) are studied using molecular dynamics (MD) simulations. The effects of two types of shape models for T6 and T14, i.e. beam- and plate-like models, various square cross-sectional areas for the reinforcements, pull-out velocity and polymer structure on the interaction energy and pull-out force of final system are investigated. The results reveal that the interfacial resistance of the system is improved by imposing a high pull-out velocity to the nanofillers. For each pull-out velocity, the effect of beam-like T6 and T14@polycarbonate (beam-like T6 and T14@PC) on increasing average pull-out force is more remarkable than that of similar models surrounded by polypropylene (PP). The beam- and plate-like structures@polymers possess the lowest and highest interfacial resistance, respectively. As the aspect ratio (length-to-width ratio) of nanofillers changes from the lowest value to the highest one, the average pull-out force decreases. The average pull-out force of plate-like T6@polymers is higher than their plate-like T14 counterparts. Besides, higher absolute values of interaction energy in plate-like T6 and T14@polymers in comparison with others imply that the load-carrying capacity from the surrounding matrix to the plate-like nanofillers is significantly increased.